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/pnpRNA-dba9e688/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/pnpRNA-dba9e688/inputs/seq.fa: 1 curr_seq: _AUGAACCCGGGAAUACUGCAGCCCCCCCCCCCCCCCACUCACUAUUUGUUUUCGCGCCCAGUUGCAAAAAGUGUCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUGAACCCGGGAAUACUGCAGCCCCCCCCCCCCCCCACUCACUAUUUGUUUUCGCGCCCAGUUGCAAAAAGUGUCG 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 76 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: 385 n_atoms_counter: 385 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 76.000000 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/pnpRNA-dba9e688/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/pnpRNA-dba9e688/inputs/seq.fa: 1 curr_seq: _AUGAACCCGGGAAUACUGCAGCCCCCCCCCCCCCCCACUCACUAUUUGUUUUCGCGCCCAGUUGCAAAAAGUGUCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUGAACCCGGGAAUACUGCAGCCCCCCCCCCCCCCCACUCACUAUUUGUUUUCGCGCCCAGUUGCAAAAAGUGUCG 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 76 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: 385 n_atoms_counter: 385 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 76.000000 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/pnpRNA-dba9e688/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/pnpRNA-dba9e688/inputs/seq.fa: 1 curr_seq: _AUGAACCCGGGAAUACUGCAGCCCCCCCCCCCCCCCACUCACUAUUUGUUUUCGCGCCCAGUUGCAAAAAGUGUCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUGAACCCGGGAAUACUGCAGCCCCCCCCCCCCCCCACUCACUAUUUGUUUUCGCGCCCAGUUGCAAAAAGUGUCG 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 76 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: 385 n_atoms_counter: 385 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 76.000000 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/pnpRNA-dba9e688/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/pnpRNA-dba9e688/inputs/seq.fa: 1 curr_seq: _AUGAACCCGGGAAUACUGCAGCCCCCCCCCCCCCCCACUCACUAUUUGUUUUCGCGCCCAGUUGCAAAAAGUGUCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUGAACCCGGGAAUACUGCAGCCCCCCCCCCCCCCCACUCACUAUUUGUUUUCGCGCCCAGUUGCAAAAAGUGUCG 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 76 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: 385 n_atoms_counter: 385 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 76.000000 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/pnpRNA-dba9e688/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/pnpRNA-dba9e688/inputs/seq.fa: 1 curr_seq: _AUGAACCCGGGAAUACUGCAGCCCCCCCCCCCCCCCACUCACUAUUUGUUUUCGCGCCCAGUUGCAAAAAGUGUCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUGAACCCGGGAAUACUGCAGCCCCCCCCCCCCCCCACUCACUAUUUGUUUUCGCGCCCAGUUGCAAAAAGUGUCG 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 76 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: 385 n_atoms_counter: 385 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 76.000000 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/pnpRNA-dba9e688/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/pnpRNA-dba9e688/inputs/seq.fa: 1 curr_seq: _AUGAACCCGGGAAUACUGCAGCCCCCCCCCCCCCCCACUCACUAUUUGUUUUCGCGCCCAGUUGCAAAAAGUGUCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUGAACCCGGGAAUACUGCAGCCCCCCCCCCCCCCCACUCACUAUUUGUUUUCGCGCCCAGUUGCAAAAAGUGUCG 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 76 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: 385 n_atoms_counter: 385 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 76.000000 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/pnpRNA-dba9e688/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/pnpRNA-dba9e688/inputs/seq.fa: 1 curr_seq: _AUGAACCCGGGAAUACUGCAGCCCCCCCCCCCCCCCACUCACUAUUUGUUUUCGCGCCCAGUUGCAAAAAGUGUCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUGAACCCGGGAAUACUGCAGCCCCCCCCCCCCCCCACUCACUAUUUGUUUUCGCGCCCAGUUGCAAAAAGUGUCG 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 76 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: 385 n_atoms_counter: 385 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 76.000000 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/pnpRNA-dba9e688/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/pnpRNA-dba9e688/inputs/seq.fa: 1 curr_seq: _AUGAACCCGGGAAUACUGCAGCCCCCCCCCCCCCCCACUCACUAUUUGUUUUCGCGCCCAGUUGCAAAAAGUGUCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUGAACCCGGGAAUACUGCAGCCCCCCCCCCCCCCCACUCACUAUUUGUUUUCGCGCCCAGUUGCAAAAAGUGUCG 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 76 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: 385 n_atoms_counter: 385 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 76.000000 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/pnpRNA-dba9e688/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/pnpRNA-dba9e688/inputs/seq.fa: 1 curr_seq: _AUGAACCCGGGAAUACUGCAGCCCCCCCCCCCCCCCACUCACUAUUUGUUUUCGCGCCCAGUUGCAAAAAGUGUCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUGAACCCGGGAAUACUGCAGCCCCCCCCCCCCCCCACUCACUAUUUGUUUUCGCGCCCAGUUGCAAAAAGUGUCG 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 76 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: 385 n_atoms_counter: 385 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 76.000000 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/pnpRNA-dba9e688/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/pnpRNA-dba9e688/inputs/seq.fa: 1 curr_seq: _AUGAACCCGGGAAUACUGCAGCCCCCCCCCCCCCCCACUCACUAUUUGUUUUCGCGCCCAGUUGCAAAAAGUGUCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUGAACCCGGGAAUACUGCAGCCCCCCCCCCCCCCCACUCACUAUUUGUUUUCGCGCCCAGUUGCAAAAAGUGUCG 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 76 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: 385 n_atoms_counter: 385 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 76.000000 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: -300.380464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.380464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.380464 (E_RNA) where: Base-Base interactions energy: -4.294 where: short stacking energy: -4.294 Base-Backbone interact. energy: -0.000 local terms energy: -296.086058 where: bonds (distance) C4'-P energy: -73.840 bonds (distance) P-C4' energy: -68.888 flat angles C4'-P-C4' energy: -55.801 flat angles P-C4'-P energy: -63.830 tors. eta vs tors. theta energy: -33.726 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: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -300.380464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.380464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.380464 (E_RNA) where: Base-Base interactions energy: -4.294 where: short stacking energy: -4.294 Base-Backbone interact. energy: -0.000 local terms energy: -296.086058 where: bonds (distance) C4'-P energy: -73.840 bonds (distance) P-C4' energy: -68.888 flat angles C4'-P-C4' energy: -55.801 flat angles P-C4'-P energy: -63.830 tors. eta vs tors. theta energy: -33.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -300.380464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.380464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.380464 (E_RNA) where: Base-Base interactions energy: -4.294 where: short stacking energy: -4.294 Base-Backbone interact. energy: -0.000 local terms energy: -296.086058 where: bonds (distance) C4'-P energy: -73.840 bonds (distance) P-C4' energy: -68.888 flat angles C4'-P-C4' energy: -55.801 flat angles P-C4'-P energy: -63.830 tors. eta vs tors. theta energy: -33.726 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: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -300.380464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.380464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.380464 (E_RNA) where: Base-Base interactions energy: -4.294 where: short stacking energy: -4.294 Base-Backbone interact. energy: -0.000 local terms energy: -296.086058 where: bonds (distance) C4'-P energy: -73.840 bonds (distance) P-C4' energy: -68.888 flat angles C4'-P-C4' energy: -55.801 flat angles P-C4'-P energy: -63.830 tors. eta vs tors. theta energy: -33.726 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: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -300.380464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.380464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.380464 (E_RNA) where: Base-Base interactions energy: -4.294 where: short stacking energy: -4.294 Base-Backbone interact. energy: -0.000 local terms energy: -296.086058 where: bonds (distance) C4'-P energy: -73.840 bonds (distance) P-C4' energy: -68.888 flat angles C4'-P-C4' energy: -55.801 flat angles P-C4'-P energy: -63.830 tors. eta vs tors. theta energy: -33.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -300.380464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.380464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.380464 (E_RNA) where: Base-Base interactions energy: -4.294 where: short stacking energy: -4.294 Base-Backbone interact. energy: -0.000 local terms energy: -296.086058 where: bonds (distance) C4'-P energy: -73.840 bonds (distance) P-C4' energy: -68.888 flat angles C4'-P-C4' energy: -55.801 flat angles P-C4'-P energy: -63.830 tors. eta vs tors. theta energy: -33.726 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: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -300.380464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.380464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.380464 (E_RNA) where: Base-Base interactions energy: -4.294 where: short stacking energy: -4.294 Base-Backbone interact. energy: -0.000 local terms energy: -296.086058 where: bonds (distance) C4'-P energy: -73.840 bonds (distance) P-C4' energy: -68.888 flat angles C4'-P-C4' energy: -55.801 flat angles P-C4'-P energy: -63.830 tors. eta vs tors. theta energy: -33.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -300.380464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.380464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.380464 (E_RNA) where: Base-Base interactions energy: -4.294 where: short stacking energy: -4.294 Base-Backbone interact. energy: -0.000 local terms energy: -296.086058 where: bonds (distance) C4'-P energy: -73.840 bonds (distance) P-C4' energy: -68.888 flat angles C4'-P-C4' energy: -55.801 flat angles P-C4'-P energy: -63.830 tors. eta vs tors. theta energy: -33.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -300.380464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.380464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.380464 (E_RNA) where: Base-Base interactions energy: -4.294 where: short stacking energy: -4.294 Base-Backbone interact. energy: -0.000 local terms energy: -296.086058 where: bonds (distance) C4'-P energy: -73.840 bonds (distance) P-C4' energy: -68.888 flat angles C4'-P-C4' energy: -55.801 flat angles P-C4'-P energy: -63.830 tors. eta vs tors. theta energy: -33.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -300.380464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.380464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.380464 (E_RNA) where: Base-Base interactions energy: -4.294 where: short stacking energy: -4.294 Base-Backbone interact. energy: -0.000 local terms energy: -296.086058 where: bonds (distance) C4'-P energy: -73.840 bonds (distance) P-C4' energy: -68.888 flat angles C4'-P-C4' energy: -55.801 flat angles P-C4'-P energy: -63.830 tors. eta vs tors. theta energy: -33.726 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: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -387.388084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.388084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.388084 (E_RNA) where: Base-Base interactions energy: -172.462 where: short stacking energy: -172.462 Base-Backbone interact. energy: -2.774 local terms energy: -212.151995 where: bonds (distance) C4'-P energy: -47.816 bonds (distance) P-C4' energy: -48.020 flat angles C4'-P-C4' energy: -57.706 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -31.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -400.007737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.007737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.007737 (E_RNA) where: Base-Base interactions energy: -172.300 where: short stacking energy: -172.300 Base-Backbone interact. energy: -0.039 local terms energy: -227.669168 where: bonds (distance) C4'-P energy: -50.696 bonds (distance) P-C4' energy: -48.154 flat angles C4'-P-C4' energy: -54.915 flat angles P-C4'-P energy: -30.177 tors. eta vs tors. theta energy: -43.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -390.193705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.193705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.193705 (E_RNA) where: Base-Base interactions energy: -189.556 where: short stacking energy: -175.472 Base-Backbone interact. energy: -0.279 local terms energy: -200.358151 where: bonds (distance) C4'-P energy: -44.486 bonds (distance) P-C4' energy: -43.029 flat angles C4'-P-C4' energy: -54.057 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -35.628 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: 2 Temperature: 1.050000 Total energy: -329.289491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.289491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.289491 (E_RNA) where: Base-Base interactions energy: -127.228 where: short stacking energy: -125.909 Base-Backbone interact. energy: -0.321 local terms energy: -201.741084 where: bonds (distance) C4'-P energy: -41.703 bonds (distance) P-C4' energy: -50.518 flat angles C4'-P-C4' energy: -52.387 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -31.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -311.578493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.578493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.578493 (E_RNA) where: Base-Base interactions energy: -18.417 where: short stacking energy: -18.417 Base-Backbone interact. energy: -0.000 local terms energy: -293.161400 where: bonds (distance) C4'-P energy: -72.639 bonds (distance) P-C4' energy: -67.568 flat angles C4'-P-C4' energy: -55.315 flat angles P-C4'-P energy: -63.546 tors. eta vs tors. theta energy: -34.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -303.556354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.556354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.556354 (E_RNA) where: Base-Base interactions energy: -8.770 where: short stacking energy: -8.770 Base-Backbone interact. energy: -0.000 local terms energy: -294.786645 where: bonds (distance) C4'-P energy: -73.608 bonds (distance) P-C4' energy: -68.875 flat angles C4'-P-C4' energy: -54.622 flat angles P-C4'-P energy: -63.625 tors. eta vs tors. theta energy: -34.056 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: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -303.558458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.558458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.558458 (E_RNA) where: Base-Base interactions energy: -8.772 where: short stacking energy: -8.772 Base-Backbone interact. energy: -0.000 local terms energy: -294.786645 where: bonds (distance) C4'-P energy: -73.608 bonds (distance) P-C4' energy: -68.875 flat angles C4'-P-C4' energy: -54.622 flat angles P-C4'-P energy: -63.625 tors. eta vs tors. theta energy: -34.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -303.573317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.573317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.573317 (E_RNA) where: Base-Base interactions energy: -8.774 where: short stacking energy: -8.774 Base-Backbone interact. energy: -0.000 local terms energy: -294.799455 where: bonds (distance) C4'-P energy: -73.608 bonds (distance) P-C4' energy: -68.875 flat angles C4'-P-C4' energy: -54.622 flat angles P-C4'-P energy: -63.662 tors. eta vs tors. theta energy: -34.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -303.575314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.575314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.575314 (E_RNA) where: Base-Base interactions energy: -8.776 where: short stacking energy: -8.776 Base-Backbone interact. energy: -0.000 local terms energy: -294.799455 where: bonds (distance) C4'-P energy: -73.608 bonds (distance) P-C4' energy: -68.875 flat angles C4'-P-C4' energy: -54.622 flat angles P-C4'-P energy: -63.662 tors. eta vs tors. theta energy: -34.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -303.360639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.360639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.360639 (E_RNA) where: Base-Base interactions energy: -8.778 where: short stacking energy: -8.778 Base-Backbone interact. energy: -0.000 local terms energy: -294.582833 where: bonds (distance) C4'-P energy: -73.608 bonds (distance) P-C4' energy: -68.875 flat angles C4'-P-C4' energy: -54.622 flat angles P-C4'-P energy: -63.662 tors. eta vs tors. theta energy: -33.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -473.564861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.564861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.564861 (E_RNA) where: Base-Base interactions energy: -243.765 where: short stacking energy: -184.305 Base-Backbone interact. energy: -1.268 local terms energy: -228.531798 where: bonds (distance) C4'-P energy: -47.657 bonds (distance) P-C4' energy: -49.453 flat angles C4'-P-C4' energy: -55.584 flat angles P-C4'-P energy: -30.915 tors. eta vs tors. theta energy: -44.923 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: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -440.833325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.833325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.833325 (E_RNA) where: Base-Base interactions energy: -246.830 where: short stacking energy: -152.481 Base-Backbone interact. energy: 0.094 local terms energy: -194.097408 where: bonds (distance) C4'-P energy: -44.102 bonds (distance) P-C4' energy: -49.888 flat angles C4'-P-C4' energy: -41.787 flat angles P-C4'-P energy: -33.244 tors. eta vs tors. theta energy: -25.077 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: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -387.832499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.832499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.832499 (E_RNA) where: Base-Base interactions energy: -188.804 where: short stacking energy: -162.316 Base-Backbone interact. energy: 0.471 local terms energy: -199.499491 where: bonds (distance) C4'-P energy: -49.719 bonds (distance) P-C4' energy: -43.395 flat angles C4'-P-C4' energy: -53.398 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -30.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -389.989623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.989623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.989623 (E_RNA) where: Base-Base interactions energy: -206.093 where: short stacking energy: -135.958 Base-Backbone interact. energy: 1.101 local terms energy: -184.997277 where: bonds (distance) C4'-P energy: -34.470 bonds (distance) P-C4' energy: -46.154 flat angles C4'-P-C4' energy: -44.561 flat angles P-C4'-P energy: -31.070 tors. eta vs tors. theta energy: -28.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -336.561939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.561939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.561939 (E_RNA) where: Base-Base interactions energy: -156.321 where: short stacking energy: -116.587 Base-Backbone interact. energy: -0.394 local terms energy: -179.846754 where: bonds (distance) C4'-P energy: -47.363 bonds (distance) P-C4' energy: -40.557 flat angles C4'-P-C4' energy: -43.277 flat angles P-C4'-P energy: -28.565 tors. eta vs tors. theta energy: -20.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -281.084491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.084491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.084491 (E_RNA) where: Base-Base interactions energy: -131.483 where: short stacking energy: -98.043 Base-Backbone interact. energy: -0.775 local terms energy: -148.827352 where: bonds (distance) C4'-P energy: -43.208 bonds (distance) P-C4' energy: -36.576 flat angles C4'-P-C4' energy: -37.852 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -6.411 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: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -303.243150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.243150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.243150 (E_RNA) where: Base-Base interactions energy: -141.872 where: short stacking energy: -105.804 Base-Backbone interact. energy: -0.091 local terms energy: -161.279792 where: bonds (distance) C4'-P energy: -48.629 bonds (distance) P-C4' energy: -37.429 flat angles C4'-P-C4' energy: -39.387 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -10.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -232.551928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.551928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.551928 (E_RNA) where: Base-Base interactions energy: -83.624 where: short stacking energy: -59.586 Base-Backbone interact. energy: -0.404 local terms energy: -148.524372 where: bonds (distance) C4'-P energy: -42.556 bonds (distance) P-C4' energy: -45.668 flat angles C4'-P-C4' energy: -36.683 flat angles P-C4'-P energy: -35.689 tors. eta vs tors. theta energy: 12.073 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: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -229.849049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.849049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.849049 (E_RNA) where: Base-Base interactions energy: -94.079 where: short stacking energy: -77.573 Base-Backbone interact. energy: 2.157 local terms energy: -137.927654 where: bonds (distance) C4'-P energy: -42.700 bonds (distance) P-C4' energy: -47.668 flat angles C4'-P-C4' energy: -41.579 flat angles P-C4'-P energy: -11.504 tors. eta vs tors. theta energy: 5.523 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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -227.102683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.102683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.102683 (E_RNA) where: Base-Base interactions energy: -87.661 where: short stacking energy: -82.229 Base-Backbone interact. energy: -1.239 local terms energy: -138.202532 where: bonds (distance) C4'-P energy: -35.774 bonds (distance) P-C4' energy: -43.890 flat angles C4'-P-C4' energy: -37.632 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -2.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -576.892414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.892414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.892414 (E_RNA) where: Base-Base interactions energy: -351.317 where: short stacking energy: -164.325 Base-Backbone interact. energy: 2.017 local terms energy: -227.592749 where: bonds (distance) C4'-P energy: -52.441 bonds (distance) P-C4' energy: -56.661 flat angles C4'-P-C4' energy: -51.011 flat angles P-C4'-P energy: -29.204 tors. eta vs tors. theta energy: -38.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -451.162551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.162551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.162551 (E_RNA) where: Base-Base interactions energy: -237.445 where: short stacking energy: -171.387 Base-Backbone interact. energy: -0.343 local terms energy: -213.374797 where: bonds (distance) C4'-P energy: -47.323 bonds (distance) P-C4' energy: -50.051 flat angles C4'-P-C4' energy: -43.883 flat angles P-C4'-P energy: -27.638 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: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -381.567675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.567675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.567675 (E_RNA) where: Base-Base interactions energy: -171.387 where: short stacking energy: -132.943 Base-Backbone interact. energy: -2.498 local terms energy: -207.682840 where: bonds (distance) C4'-P energy: -41.881 bonds (distance) P-C4' energy: -50.132 flat angles C4'-P-C4' energy: -47.865 flat angles P-C4'-P energy: -43.606 tors. eta vs tors. theta energy: -24.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -423.674819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.674819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.674819 (E_RNA) where: Base-Base interactions energy: -236.712 where: short stacking energy: -141.042 Base-Backbone interact. energy: -1.827 local terms energy: -185.135168 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -46.961 flat angles C4'-P-C4' energy: -47.362 flat angles P-C4'-P energy: -32.316 tors. eta vs tors. theta energy: -28.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -344.557854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.557854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.557854 (E_RNA) where: Base-Base interactions energy: -159.938 where: short stacking energy: -108.766 Base-Backbone interact. energy: 1.323 local terms energy: -185.942124 where: bonds (distance) C4'-P energy: -44.961 bonds (distance) P-C4' energy: -45.275 flat angles C4'-P-C4' energy: -44.037 flat angles P-C4'-P energy: -28.833 tors. eta vs tors. theta energy: -22.835 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: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -370.636975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.636975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.636975 (E_RNA) where: Base-Base interactions energy: -198.026 where: short stacking energy: -107.506 Base-Backbone interact. energy: 2.560 local terms energy: -175.170969 where: bonds (distance) C4'-P energy: -49.637 bonds (distance) P-C4' energy: -53.181 flat angles C4'-P-C4' energy: -39.917 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -18.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -261.426523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.426523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.426523 (E_RNA) where: Base-Base interactions energy: -94.934 where: short stacking energy: -82.368 Base-Backbone interact. energy: -0.812 local terms energy: -165.679978 where: bonds (distance) C4'-P energy: -46.449 bonds (distance) P-C4' energy: -44.446 flat angles C4'-P-C4' energy: -42.796 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -9.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -245.134617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.134617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.134617 (E_RNA) where: Base-Base interactions energy: -83.983 where: short stacking energy: -71.296 Base-Backbone interact. energy: -0.592 local terms energy: -160.559792 where: bonds (distance) C4'-P energy: -41.614 bonds (distance) P-C4' energy: -48.973 flat angles C4'-P-C4' energy: -43.370 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -4.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -232.318155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.318155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.318155 (E_RNA) where: Base-Base interactions energy: -84.748 where: short stacking energy: -59.604 Base-Backbone interact. energy: -0.266 local terms energy: -147.304311 where: bonds (distance) C4'-P energy: -45.079 bonds (distance) P-C4' energy: -49.572 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: 3.445 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: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -210.116196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.116196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.116196 (E_RNA) where: Base-Base interactions energy: -90.877 where: short stacking energy: -70.949 Base-Backbone interact. energy: -0.828 local terms energy: -118.411106 where: bonds (distance) C4'-P energy: -36.900 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -38.474 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: 0.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -585.609813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.609813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.609813 (E_RNA) where: Base-Base interactions energy: -364.666 where: short stacking energy: -181.344 Base-Backbone interact. energy: 0.214 local terms energy: -221.157820 where: bonds (distance) C4'-P energy: -45.918 bonds (distance) P-C4' energy: -53.501 flat angles C4'-P-C4' energy: -51.589 flat angles P-C4'-P energy: -32.363 tors. eta vs tors. theta energy: -37.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -497.507128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.507128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.507128 (E_RNA) where: Base-Base interactions energy: -272.154 where: short stacking energy: -172.427 Base-Backbone interact. energy: -0.842 local terms energy: -224.511156 where: bonds (distance) C4'-P energy: -46.485 bonds (distance) P-C4' energy: -56.632 flat angles C4'-P-C4' energy: -45.944 flat angles P-C4'-P energy: -34.400 tors. eta vs tors. theta energy: -41.051 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: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -392.112933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.112933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.112933 (E_RNA) where: Base-Base interactions energy: -200.994 where: short stacking energy: -138.795 Base-Backbone interact. energy: -0.445 local terms energy: -190.673789 where: bonds (distance) C4'-P energy: -48.729 bonds (distance) P-C4' energy: -38.660 flat angles C4'-P-C4' energy: -49.726 flat angles P-C4'-P energy: -28.985 tors. eta vs tors. theta energy: -24.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -453.302947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.302947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.302947 (E_RNA) where: Base-Base interactions energy: -270.345 where: short stacking energy: -145.810 Base-Backbone interact. energy: -1.816 local terms energy: -181.142742 where: bonds (distance) C4'-P energy: -40.725 bonds (distance) P-C4' energy: -52.444 flat angles C4'-P-C4' energy: -42.914 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -20.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -330.172875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.172875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.172875 (E_RNA) where: Base-Base interactions energy: -128.555 where: short stacking energy: -128.446 Base-Backbone interact. energy: 5.232 local terms energy: -206.850437 where: bonds (distance) C4'-P energy: -47.213 bonds (distance) P-C4' energy: -44.368 flat angles C4'-P-C4' energy: -55.729 flat angles P-C4'-P energy: -30.360 tors. eta vs tors. theta energy: -29.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -356.584856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.584856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.584856 (E_RNA) where: Base-Base interactions energy: -179.213 where: short stacking energy: -105.820 Base-Backbone interact. energy: -0.532 local terms energy: -176.840355 where: bonds (distance) C4'-P energy: -34.079 bonds (distance) P-C4' energy: -48.360 flat angles C4'-P-C4' energy: -40.773 flat angles P-C4'-P energy: -30.872 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: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -331.243572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.243572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.243572 (E_RNA) where: Base-Base interactions energy: -151.844 where: short stacking energy: -95.680 Base-Backbone interact. energy: -1.014 local terms energy: -178.385027 where: bonds (distance) C4'-P energy: -37.121 bonds (distance) P-C4' energy: -48.358 flat angles C4'-P-C4' energy: -44.739 flat angles P-C4'-P energy: -31.099 tors. eta vs tors. theta energy: -17.068 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: 8, replica: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -233.662581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.662581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.662581 (E_RNA) where: Base-Base interactions energy: -88.819 where: short stacking energy: -78.319 Base-Backbone interact. energy: -1.334 local terms energy: -143.509571 where: bonds (distance) C4'-P energy: -39.862 bonds (distance) P-C4' energy: -44.801 flat angles C4'-P-C4' energy: -42.002 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: 1.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -230.588117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.588117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.588117 (E_RNA) where: Base-Base interactions energy: -78.473 where: short stacking energy: -74.447 Base-Backbone interact. energy: 0.832 local terms energy: -152.947145 where: bonds (distance) C4'-P energy: -40.902 bonds (distance) P-C4' energy: -49.567 flat angles C4'-P-C4' energy: -41.729 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: 1.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -236.377217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.377217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.377217 (E_RNA) where: Base-Base interactions energy: -82.922 where: short stacking energy: -76.151 Base-Backbone interact. energy: -0.493 local terms energy: -152.961780 where: bonds (distance) C4'-P energy: -41.192 bonds (distance) P-C4' energy: -43.988 flat angles C4'-P-C4' energy: -39.845 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -9.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -575.315853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.315853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.315853 (E_RNA) where: Base-Base interactions energy: -345.274 where: short stacking energy: -181.152 Base-Backbone interact. energy: -1.494 local terms energy: -228.546964 where: bonds (distance) C4'-P energy: -42.066 bonds (distance) P-C4' energy: -55.150 flat angles C4'-P-C4' energy: -50.255 flat angles P-C4'-P energy: -39.247 tors. eta vs tors. theta energy: -41.828 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: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -532.799636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.799636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.799636 (E_RNA) where: Base-Base interactions energy: -312.059 where: short stacking energy: -165.237 Base-Backbone interact. energy: -2.466 local terms energy: -218.275107 where: bonds (distance) C4'-P energy: -46.033 bonds (distance) P-C4' energy: -47.754 flat angles C4'-P-C4' energy: -53.373 flat angles P-C4'-P energy: -33.003 tors. eta vs tors. theta energy: -38.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -503.242713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.242713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.242713 (E_RNA) where: Base-Base interactions energy: -296.066 where: short stacking energy: -167.804 Base-Backbone interact. energy: -1.089 local terms energy: -206.087658 where: bonds (distance) C4'-P energy: -37.510 bonds (distance) P-C4' energy: -52.923 flat angles C4'-P-C4' energy: -51.098 flat angles P-C4'-P energy: -34.032 tors. eta vs tors. theta energy: -30.525 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: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -471.422615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.422615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.422615 (E_RNA) where: Base-Base interactions energy: -261.943 where: short stacking energy: -159.247 Base-Backbone interact. energy: -0.238 local terms energy: -209.240928 where: bonds (distance) C4'-P energy: -44.755 bonds (distance) P-C4' energy: -49.943 flat angles C4'-P-C4' energy: -44.042 flat angles P-C4'-P energy: -34.426 tors. eta vs tors. theta energy: -36.075 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: 7 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -418.793969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.793969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.793969 (E_RNA) where: Base-Base interactions energy: -229.596 where: short stacking energy: -146.537 Base-Backbone interact. energy: -1.046 local terms energy: -188.151860 where: bonds (distance) C4'-P energy: -46.423 bonds (distance) P-C4' energy: -46.819 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -30.581 tors. eta vs tors. theta energy: -29.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -333.374141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.374141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.374141 (E_RNA) where: Base-Base interactions energy: -152.009 where: short stacking energy: -121.550 Base-Backbone interact. energy: -0.823 local terms energy: -180.542844 where: bonds (distance) C4'-P energy: -32.815 bonds (distance) P-C4' energy: -43.495 flat angles C4'-P-C4' energy: -45.181 flat angles P-C4'-P energy: -28.705 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: 6 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -320.532296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.532296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.532296 (E_RNA) where: Base-Base interactions energy: -153.625 where: short stacking energy: -84.176 Base-Backbone interact. energy: 1.667 local terms energy: -168.574295 where: bonds (distance) C4'-P energy: -46.724 bonds (distance) P-C4' energy: -54.919 flat angles C4'-P-C4' energy: -38.335 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -6.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -236.305496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.305496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.305496 (E_RNA) where: Base-Base interactions energy: -83.185 where: short stacking energy: -75.578 Base-Backbone interact. energy: 1.068 local terms energy: -154.188841 where: bonds (distance) C4'-P energy: -40.200 bonds (distance) P-C4' energy: -47.138 flat angles C4'-P-C4' energy: -35.959 flat angles P-C4'-P energy: -30.177 tors. eta vs tors. theta energy: -0.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -240.495717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.495717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.495717 (E_RNA) where: Base-Base interactions energy: -97.529 where: short stacking energy: -81.699 Base-Backbone interact. energy: -0.365 local terms energy: -142.601755 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -51.962 flat angles C4'-P-C4' energy: -40.197 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -4.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -199.882307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.882307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.882307 (E_RNA) where: Base-Base interactions energy: -68.558 where: short stacking energy: -48.958 Base-Backbone interact. energy: -1.720 local terms energy: -129.604302 where: bonds (distance) C4'-P energy: -38.085 bonds (distance) P-C4' energy: -42.571 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -30.482 tors. eta vs tors. theta energy: 11.035 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: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -585.081207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.081207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.081207 (E_RNA) where: Base-Base interactions energy: -364.513 where: short stacking energy: -168.718 Base-Backbone interact. energy: -2.827 local terms energy: -217.741640 where: bonds (distance) C4'-P energy: -43.993 bonds (distance) P-C4' energy: -42.770 flat angles C4'-P-C4' energy: -52.145 flat angles P-C4'-P energy: -36.084 tors. eta vs tors. theta energy: -42.749 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: 2, replica: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -558.789274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.789274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.789274 (E_RNA) where: Base-Base interactions energy: -335.183 where: short stacking energy: -172.295 Base-Backbone interact. energy: -3.619 local terms energy: -219.987897 where: bonds (distance) C4'-P energy: -49.257 bonds (distance) P-C4' energy: -44.589 flat angles C4'-P-C4' energy: -56.291 flat angles P-C4'-P energy: -28.699 tors. eta vs tors. theta energy: -41.152 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: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -496.528406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.528406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.528406 (E_RNA) where: Base-Base interactions energy: -301.283 where: short stacking energy: -151.339 Base-Backbone interact. energy: 1.876 local terms energy: -197.121715 where: bonds (distance) C4'-P energy: -35.719 bonds (distance) P-C4' energy: -50.923 flat angles C4'-P-C4' energy: -47.506 flat angles P-C4'-P energy: -35.397 tors. eta vs tors. theta energy: -27.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -538.680825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.680825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.680825 (E_RNA) where: Base-Base interactions energy: -340.158 where: short stacking energy: -178.758 Base-Backbone interact. energy: -0.545 local terms energy: -197.977523 where: bonds (distance) C4'-P energy: -48.336 bonds (distance) P-C4' energy: -46.147 flat angles C4'-P-C4' energy: -42.253 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -37.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -374.748133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.748133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.748133 (E_RNA) where: Base-Base interactions energy: -176.445 where: short stacking energy: -111.868 Base-Backbone interact. energy: -0.500 local terms energy: -197.803183 where: bonds (distance) C4'-P energy: -49.645 bonds (distance) P-C4' energy: -46.899 flat angles C4'-P-C4' energy: -43.638 flat angles P-C4'-P energy: -33.329 tors. eta vs tors. theta energy: -24.291 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: 4 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -310.541683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.541683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.541683 (E_RNA) where: Base-Base interactions energy: -140.813 where: short stacking energy: -115.673 Base-Backbone interact. energy: 0.162 local terms energy: -169.890748 where: bonds (distance) C4'-P energy: -42.292 bonds (distance) P-C4' energy: -48.261 flat angles C4'-P-C4' energy: -42.608 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -16.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -327.493640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.493640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.493640 (E_RNA) where: Base-Base interactions energy: -163.367 where: short stacking energy: -121.778 Base-Backbone interact. energy: -0.965 local terms energy: -163.162008 where: bonds (distance) C4'-P energy: -46.948 bonds (distance) P-C4' energy: -39.758 flat angles C4'-P-C4' energy: -44.297 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -14.461 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: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -242.248857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.248857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.248857 (E_RNA) where: Base-Base interactions energy: -89.103 where: short stacking energy: -70.283 Base-Backbone interact. energy: 1.602 local terms energy: -154.748175 where: bonds (distance) C4'-P energy: -36.073 bonds (distance) P-C4' energy: -43.515 flat angles C4'-P-C4' energy: -45.125 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -8.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -222.985414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.985414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.985414 (E_RNA) where: Base-Base interactions energy: -71.049 where: short stacking energy: -62.824 Base-Backbone interact. energy: -1.950 local terms energy: -149.985719 where: bonds (distance) C4'-P energy: -48.758 bonds (distance) P-C4' energy: -39.131 flat angles C4'-P-C4' energy: -37.770 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -0.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -225.609065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.609065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.609065 (E_RNA) where: Base-Base interactions energy: -99.218 where: short stacking energy: -84.266 Base-Backbone interact. energy: 0.628 local terms energy: -127.019292 where: bonds (distance) C4'-P energy: -35.467 bonds (distance) P-C4' energy: -44.102 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: -1.844 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: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -608.167619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.167619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.167619 (E_RNA) where: Base-Base interactions energy: -364.682 where: short stacking energy: -196.370 Base-Backbone interact. energy: -1.274 local terms energy: -242.212041 where: bonds (distance) C4'-P energy: -54.044 bonds (distance) P-C4' energy: -44.650 flat angles C4'-P-C4' energy: -50.298 flat angles P-C4'-P energy: -35.812 tors. eta vs tors. theta energy: -57.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -580.409903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.409903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.409903 (E_RNA) where: Base-Base interactions energy: -371.325 where: short stacking energy: -161.370 Base-Backbone interact. energy: -1.251 local terms energy: -207.834118 where: bonds (distance) C4'-P energy: -46.325 bonds (distance) P-C4' energy: -52.393 flat angles C4'-P-C4' energy: -44.917 flat angles P-C4'-P energy: -31.722 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: 3, replica: 2 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -621.081584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.081584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.081584 (E_RNA) where: Base-Base interactions energy: -389.368 where: short stacking energy: -214.879 Base-Backbone interact. energy: 4.949 local terms energy: -236.662536 where: bonds (distance) C4'-P energy: -46.329 bonds (distance) P-C4' energy: -49.119 flat angles C4'-P-C4' energy: -51.149 flat angles P-C4'-P energy: -29.914 tors. eta vs tors. theta energy: -60.151 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: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -482.830383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.830383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.830383 (E_RNA) where: Base-Base interactions energy: -280.265 where: short stacking energy: -158.285 Base-Backbone interact. energy: -1.276 local terms energy: -201.289084 where: bonds (distance) C4'-P energy: -40.019 bonds (distance) P-C4' energy: -45.742 flat angles C4'-P-C4' energy: -42.546 flat angles P-C4'-P energy: -33.863 tors. eta vs tors. theta energy: -39.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -409.839107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.839107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.839107 (E_RNA) where: Base-Base interactions energy: -222.168 where: short stacking energy: -129.541 Base-Backbone interact. energy: -0.467 local terms energy: -187.204014 where: bonds (distance) C4'-P energy: -49.983 bonds (distance) P-C4' energy: -46.026 flat angles C4'-P-C4' energy: -40.520 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -25.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -336.875491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.875491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.875491 (E_RNA) where: Base-Base interactions energy: -167.930 where: short stacking energy: -114.184 Base-Backbone interact. energy: -0.678 local terms energy: -168.267547 where: bonds (distance) C4'-P energy: -41.219 bonds (distance) P-C4' energy: -46.623 flat angles C4'-P-C4' energy: -50.727 flat angles P-C4'-P energy: -13.373 tors. eta vs tors. theta energy: -16.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -260.567221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.567221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.567221 (E_RNA) where: Base-Base interactions energy: -101.926 where: short stacking energy: -94.149 Base-Backbone interact. energy: 1.492 local terms energy: -160.133398 where: bonds (distance) C4'-P energy: -41.267 bonds (distance) P-C4' energy: -43.107 flat angles C4'-P-C4' energy: -45.583 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -10.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -286.101049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.101049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.101049 (E_RNA) where: Base-Base interactions energy: -137.961 where: short stacking energy: -76.629 Base-Backbone interact. energy: -1.067 local terms energy: -147.073738 where: bonds (distance) C4'-P energy: -38.328 bonds (distance) P-C4' energy: -44.852 flat angles C4'-P-C4' energy: -35.260 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -2.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -249.511418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.511418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.511418 (E_RNA) where: Base-Base interactions energy: -101.769 where: short stacking energy: -63.742 Base-Backbone interact. energy: -0.098 local terms energy: -147.645339 where: bonds (distance) C4'-P energy: -37.293 bonds (distance) P-C4' energy: -49.649 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -28.880 tors. eta vs tors. theta energy: 0.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -237.847941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.847941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.847941 (E_RNA) where: Base-Base interactions energy: -96.283 where: short stacking energy: -65.711 Base-Backbone interact. energy: 0.156 local terms energy: -141.721065 where: bonds (distance) C4'-P energy: -41.703 bonds (distance) P-C4' energy: -52.648 flat angles C4'-P-C4' energy: -39.753 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: 3.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -603.632498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.632498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.632498 (E_RNA) where: Base-Base interactions energy: -354.472 where: short stacking energy: -202.175 Base-Backbone interact. energy: 0.738 local terms energy: -249.897739 where: bonds (distance) C4'-P energy: -50.002 bonds (distance) P-C4' energy: -48.886 flat angles C4'-P-C4' energy: -47.897 flat angles P-C4'-P energy: -39.238 tors. eta vs tors. theta energy: -63.875 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: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -637.555223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.555223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.555223 (E_RNA) where: Base-Base interactions energy: -397.727 where: short stacking energy: -195.133 Base-Backbone interact. energy: -1.391 local terms energy: -238.437059 where: bonds (distance) C4'-P energy: -41.182 bonds (distance) P-C4' energy: -53.627 flat angles C4'-P-C4' energy: -50.814 flat angles P-C4'-P energy: -37.335 tors. eta vs tors. theta energy: -55.479 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: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -555.627164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.627164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.627164 (E_RNA) where: Base-Base interactions energy: -357.422 where: short stacking energy: -163.558 Base-Backbone interact. energy: -0.236 local terms energy: -197.969479 where: bonds (distance) C4'-P energy: -45.333 bonds (distance) P-C4' energy: -52.996 flat angles C4'-P-C4' energy: -44.390 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -31.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -509.110543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.110543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.110543 (E_RNA) where: Base-Base interactions energy: -285.234 where: short stacking energy: -146.396 Base-Backbone interact. energy: -0.453 local terms energy: -223.424010 where: bonds (distance) C4'-P energy: -42.975 bonds (distance) P-C4' energy: -52.010 flat angles C4'-P-C4' energy: -52.385 flat angles P-C4'-P energy: -40.504 tors. eta vs tors. theta energy: -35.551 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: 7 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -438.189231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.189231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.189231 (E_RNA) where: Base-Base interactions energy: -250.123 where: short stacking energy: -112.205 Base-Backbone interact. energy: -0.290 local terms energy: -187.776371 where: bonds (distance) C4'-P energy: -40.945 bonds (distance) P-C4' energy: -46.218 flat angles C4'-P-C4' energy: -50.332 flat angles P-C4'-P energy: -32.035 tors. eta vs tors. theta energy: -18.246 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: 9 Temperature: 1.150000 Total energy: -302.031350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.031350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.031350 (E_RNA) where: Base-Base interactions energy: -140.781 where: short stacking energy: -80.895 Base-Backbone interact. energy: -1.050 local terms energy: -160.200531 where: bonds (distance) C4'-P energy: -39.419 bonds (distance) P-C4' energy: -41.650 flat angles C4'-P-C4' energy: -44.783 flat angles P-C4'-P energy: -35.125 tors. eta vs tors. theta energy: 0.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -293.646873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.646873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.646873 (E_RNA) where: Base-Base interactions energy: -113.807 where: short stacking energy: -90.556 Base-Backbone interact. energy: 0.119 local terms energy: -179.958635 where: bonds (distance) C4'-P energy: -42.404 bonds (distance) P-C4' energy: -48.463 flat angles C4'-P-C4' energy: -42.128 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -22.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -260.857327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.857327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.857327 (E_RNA) where: Base-Base interactions energy: -117.632 where: short stacking energy: -80.176 Base-Backbone interact. energy: -0.119 local terms energy: -143.105965 where: bonds (distance) C4'-P energy: -41.209 bonds (distance) P-C4' energy: -39.852 flat angles C4'-P-C4' energy: -45.694 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: 4.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -209.525453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.525453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.525453 (E_RNA) where: Base-Base interactions energy: -65.815 where: short stacking energy: -54.975 Base-Backbone interact. energy: 0.326 local terms energy: -144.035691 where: bonds (distance) C4'-P energy: -42.144 bonds (distance) P-C4' energy: -47.771 flat angles C4'-P-C4' energy: -35.921 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: 1.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -219.870015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.870015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.870015 (E_RNA) where: Base-Base interactions energy: -66.802 where: short stacking energy: -61.841 Base-Backbone interact. energy: 0.393 local terms energy: -153.460630 where: bonds (distance) C4'-P energy: -35.434 bonds (distance) P-C4' energy: -39.178 flat angles C4'-P-C4' energy: -43.259 flat angles P-C4'-P energy: -31.324 tors. eta vs tors. theta energy: -4.265 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: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -651.039009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.039009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.039009 (E_RNA) where: Base-Base interactions energy: -416.583 where: short stacking energy: -213.818 Base-Backbone interact. energy: -0.277 local terms energy: -234.178325 where: bonds (distance) C4'-P energy: -42.608 bonds (distance) P-C4' energy: -47.822 flat angles C4'-P-C4' energy: -51.077 flat angles P-C4'-P energy: -38.329 tors. eta vs tors. theta energy: -54.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -553.360933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.360933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.360933 (E_RNA) where: Base-Base interactions energy: -321.062 where: short stacking energy: -175.232 Base-Backbone interact. energy: -0.461 local terms energy: -231.837482 where: bonds (distance) C4'-P energy: -52.213 bonds (distance) P-C4' energy: -53.007 flat angles C4'-P-C4' energy: -51.723 flat angles P-C4'-P energy: -31.938 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: 3, replica: 3 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -557.695169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.695169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.695169 (E_RNA) where: Base-Base interactions energy: -348.443 where: short stacking energy: -159.717 Base-Backbone interact. energy: -0.071 local terms energy: -209.180869 where: bonds (distance) C4'-P energy: -50.004 bonds (distance) P-C4' energy: -44.200 flat angles C4'-P-C4' energy: -50.950 flat angles P-C4'-P energy: -31.896 tors. eta vs tors. theta energy: -32.131 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: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -540.897059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.897059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.897059 (E_RNA) where: Base-Base interactions energy: -324.916 where: short stacking energy: -166.367 Base-Backbone interact. energy: -0.851 local terms energy: -215.130213 where: bonds (distance) C4'-P energy: -48.357 bonds (distance) P-C4' energy: -46.407 flat angles C4'-P-C4' energy: -47.405 flat angles P-C4'-P energy: -37.155 tors. eta vs tors. theta energy: -35.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -449.326559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.326559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.326559 (E_RNA) where: Base-Base interactions energy: -252.631 where: short stacking energy: -145.452 Base-Backbone interact. energy: -1.583 local terms energy: -195.112106 where: bonds (distance) C4'-P energy: -48.282 bonds (distance) P-C4' energy: -45.776 flat angles C4'-P-C4' energy: -50.153 flat angles P-C4'-P energy: -22.204 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: 6, replica: 4 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -351.389097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.389097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.389097 (E_RNA) where: Base-Base interactions energy: -166.137 where: short stacking energy: -118.154 Base-Backbone interact. energy: -0.724 local terms energy: -184.527858 where: bonds (distance) C4'-P energy: -44.399 bonds (distance) P-C4' energy: -45.881 flat angles C4'-P-C4' energy: -52.224 flat angles P-C4'-P energy: -23.762 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: 7, replica: 6 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -254.035780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.035780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.035780 (E_RNA) where: Base-Base interactions energy: -87.029 where: short stacking energy: -66.327 Base-Backbone interact. energy: -0.784 local terms energy: -166.222605 where: bonds (distance) C4'-P energy: -52.294 bonds (distance) P-C4' energy: -51.421 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -31.306 tors. eta vs tors. theta energy: -3.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -249.200117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.200117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.200117 (E_RNA) where: Base-Base interactions energy: -106.896 where: short stacking energy: -85.077 Base-Backbone interact. energy: 1.306 local terms energy: -143.609236 where: bonds (distance) C4'-P energy: -43.553 bonds (distance) P-C4' energy: -40.451 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -0.610 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: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -237.833720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.833720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.833720 (E_RNA) where: Base-Base interactions energy: -85.679 where: short stacking energy: -79.707 Base-Backbone interact. energy: 1.207 local terms energy: -153.362158 where: bonds (distance) C4'-P energy: -32.913 bonds (distance) P-C4' energy: -43.402 flat angles C4'-P-C4' energy: -41.312 flat angles P-C4'-P energy: -34.260 tors. eta vs tors. theta energy: -1.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -257.807224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.807224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.807224 (E_RNA) where: Base-Base interactions energy: -116.733 where: short stacking energy: -70.365 Base-Backbone interact. energy: -1.478 local terms energy: -139.596458 where: bonds (distance) C4'-P energy: -31.745 bonds (distance) P-C4' energy: -35.789 flat angles C4'-P-C4' energy: -44.397 flat angles P-C4'-P energy: -22.247 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: 1, replica: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -653.771200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.771200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.771200 (E_RNA) where: Base-Base interactions energy: -421.186 where: short stacking energy: -219.249 Base-Backbone interact. energy: -0.210 local terms energy: -232.375648 where: bonds (distance) C4'-P energy: -48.703 bonds (distance) P-C4' energy: -52.752 flat angles C4'-P-C4' energy: -52.711 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -52.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -588.602049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.602049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.602049 (E_RNA) where: Base-Base interactions energy: -392.070 where: short stacking energy: -172.945 Base-Backbone interact. energy: -2.201 local terms energy: -194.330901 where: bonds (distance) C4'-P energy: -44.304 bonds (distance) P-C4' energy: -51.105 flat angles C4'-P-C4' energy: -42.565 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -29.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -541.897172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.897172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.897172 (E_RNA) where: Base-Base interactions energy: -304.472 where: short stacking energy: -170.141 Base-Backbone interact. energy: 1.144 local terms energy: -238.568895 where: bonds (distance) C4'-P energy: -52.044 bonds (distance) P-C4' energy: -57.228 flat angles C4'-P-C4' energy: -53.628 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -50.804 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: 1 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -533.127245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.127245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.127245 (E_RNA) where: Base-Base interactions energy: -334.978 where: short stacking energy: -172.473 Base-Backbone interact. energy: -2.034 local terms energy: -196.115213 where: bonds (distance) C4'-P energy: -37.715 bonds (distance) P-C4' energy: -45.233 flat angles C4'-P-C4' energy: -40.361 flat angles P-C4'-P energy: -32.884 tors. eta vs tors. theta energy: -39.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -478.459919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.459919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.459919 (E_RNA) where: Base-Base interactions energy: -279.744 where: short stacking energy: -142.793 Base-Backbone interact. energy: 2.014 local terms energy: -200.729733 where: bonds (distance) C4'-P energy: -45.460 bonds (distance) P-C4' energy: -51.944 flat angles C4'-P-C4' energy: -49.839 flat angles P-C4'-P energy: -28.704 tors. eta vs tors. theta energy: -24.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -386.480063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.480063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.480063 (E_RNA) where: Base-Base interactions energy: -196.793 where: short stacking energy: -119.372 Base-Backbone interact. energy: -0.860 local terms energy: -188.827281 where: bonds (distance) C4'-P energy: -45.649 bonds (distance) P-C4' energy: -49.848 flat angles C4'-P-C4' energy: -49.576 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -18.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -295.599321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.599321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.599321 (E_RNA) where: Base-Base interactions energy: -138.636 where: short stacking energy: -98.109 Base-Backbone interact. energy: -1.757 local terms energy: -155.206655 where: bonds (distance) C4'-P energy: -48.861 bonds (distance) P-C4' energy: -36.664 flat angles C4'-P-C4' energy: -37.136 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -8.420 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: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -248.397237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.397237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.397237 (E_RNA) where: Base-Base interactions energy: -101.962 where: short stacking energy: -81.263 Base-Backbone interact. energy: 2.805 local terms energy: -149.239478 where: bonds (distance) C4'-P energy: -43.187 bonds (distance) P-C4' energy: -40.941 flat angles C4'-P-C4' energy: -45.253 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -4.484 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: 11 Temperature: 1.300000 Total energy: -244.830795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.830795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.830795 (E_RNA) where: Base-Base interactions energy: -101.906 where: short stacking energy: -56.770 Base-Backbone interact. energy: -1.333 local terms energy: -141.591909 where: bonds (distance) C4'-P energy: -38.476 bonds (distance) P-C4' energy: -45.395 flat angles C4'-P-C4' energy: -39.001 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: 3.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -268.594546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.594546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.594546 (E_RNA) where: Base-Base interactions energy: -119.002 where: short stacking energy: -79.638 Base-Backbone interact. energy: -0.877 local terms energy: -148.716262 where: bonds (distance) C4'-P energy: -40.671 bonds (distance) P-C4' energy: -36.469 flat angles C4'-P-C4' energy: -47.131 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -1.887 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: 2 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -670.128217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.128217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.128217 (E_RNA) where: Base-Base interactions energy: -422.366 where: short stacking energy: -213.726 Base-Backbone interact. energy: 0.063 local terms energy: -247.825713 where: bonds (distance) C4'-P energy: -47.475 bonds (distance) P-C4' energy: -51.594 flat angles C4'-P-C4' energy: -52.049 flat angles P-C4'-P energy: -38.415 tors. eta vs tors. theta energy: -58.293 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: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -631.340469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.340469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.340469 (E_RNA) where: Base-Base interactions energy: -426.467 where: short stacking energy: -166.804 Base-Backbone interact. energy: -2.193 local terms energy: -202.680069 where: bonds (distance) C4'-P energy: -47.836 bonds (distance) P-C4' energy: -44.589 flat angles C4'-P-C4' energy: -47.002 flat angles P-C4'-P energy: -33.148 tors. eta vs tors. theta energy: -30.106 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: 1 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -570.045822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.045822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.045822 (E_RNA) where: Base-Base interactions energy: -351.177 where: short stacking energy: -172.338 Base-Backbone interact. energy: -0.696 local terms energy: -218.172757 where: bonds (distance) C4'-P energy: -46.643 bonds (distance) P-C4' energy: -33.702 flat angles C4'-P-C4' energy: -50.513 flat angles P-C4'-P energy: -35.429 tors. eta vs tors. theta energy: -51.886 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: 4, replica: 5 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -535.918482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.918482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.918482 (E_RNA) where: Base-Base interactions energy: -328.412 where: short stacking energy: -165.492 Base-Backbone interact. energy: -0.616 local terms energy: -206.890777 where: bonds (distance) C4'-P energy: -38.108 bonds (distance) P-C4' energy: -46.122 flat angles C4'-P-C4' energy: -50.890 flat angles P-C4'-P energy: -34.360 tors. eta vs tors. theta energy: -37.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -464.993707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.993707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.993707 (E_RNA) where: Base-Base interactions energy: -265.232 where: short stacking energy: -145.805 Base-Backbone interact. energy: -0.899 local terms energy: -198.862078 where: bonds (distance) C4'-P energy: -49.481 bonds (distance) P-C4' energy: -45.826 flat angles C4'-P-C4' energy: -52.019 flat angles P-C4'-P energy: -28.778 tors. eta vs tors. theta energy: -22.757 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: 6, replica: 4 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -370.540960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.540960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.540960 (E_RNA) where: Base-Base interactions energy: -195.829 where: short stacking energy: -100.032 Base-Backbone interact. energy: -0.721 local terms energy: -173.990865 where: bonds (distance) C4'-P energy: -51.276 bonds (distance) P-C4' energy: -50.636 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -17.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -260.741137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.741137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.741137 (E_RNA) where: Base-Base interactions energy: -107.427 where: short stacking energy: -87.112 Base-Backbone interact. energy: 0.590 local terms energy: -153.904844 where: bonds (distance) C4'-P energy: -40.075 bonds (distance) P-C4' energy: -41.481 flat angles C4'-P-C4' energy: -34.755 flat angles P-C4'-P energy: -32.340 tors. eta vs tors. theta energy: -5.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -251.739154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.739154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.739154 (E_RNA) where: Base-Base interactions energy: -112.830 where: short stacking energy: -88.611 Base-Backbone interact. energy: 0.761 local terms energy: -139.670333 where: bonds (distance) C4'-P energy: -47.198 bonds (distance) P-C4' energy: -34.132 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -7.757 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: 8 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -290.169503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.169503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.169503 (E_RNA) where: Base-Base interactions energy: -139.187 where: short stacking energy: -76.866 Base-Backbone interact. energy: -1.108 local terms energy: -149.873859 where: bonds (distance) C4'-P energy: -41.578 bonds (distance) P-C4' energy: -45.673 flat angles C4'-P-C4' energy: -46.208 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: 0.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -261.432693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.432693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.432693 (E_RNA) where: Base-Base interactions energy: -120.810 where: short stacking energy: -81.494 Base-Backbone interact. energy: 1.916 local terms energy: -142.538842 where: bonds (distance) C4'-P energy: -34.028 bonds (distance) P-C4' energy: -36.323 flat angles C4'-P-C4' energy: -38.292 flat angles P-C4'-P energy: -30.891 tors. eta vs tors. theta energy: -3.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -688.517917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.517917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.517917 (E_RNA) where: Base-Base interactions energy: -431.569 where: short stacking energy: -232.026 Base-Backbone interact. energy: 0.767 local terms energy: -257.715286 where: bonds (distance) C4'-P energy: -47.616 bonds (distance) P-C4' energy: -50.822 flat angles C4'-P-C4' energy: -55.455 flat angles P-C4'-P energy: -39.349 tors. eta vs tors. theta energy: -64.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -637.206378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.206378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.206378 (E_RNA) where: Base-Base interactions energy: -408.633 where: short stacking energy: -173.783 Base-Backbone interact. energy: -2.451 local terms energy: -226.123203 where: bonds (distance) C4'-P energy: -54.412 bonds (distance) P-C4' energy: -48.538 flat angles C4'-P-C4' energy: -53.800 flat angles P-C4'-P energy: -31.615 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: 3, replica: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -552.884656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.884656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.884656 (E_RNA) where: Base-Base interactions energy: -323.150 where: short stacking energy: -179.577 Base-Backbone interact. energy: -1.290 local terms energy: -228.444466 where: bonds (distance) C4'-P energy: -50.996 bonds (distance) P-C4' energy: -50.653 flat angles C4'-P-C4' energy: -46.847 flat angles P-C4'-P energy: -28.071 tors. eta vs tors. theta energy: -51.877 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: 4, replica: 5 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -500.403270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.403270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.403270 (E_RNA) where: Base-Base interactions energy: -299.576 where: short stacking energy: -167.772 Base-Backbone interact. energy: 0.701 local terms energy: -201.528894 where: bonds (distance) C4'-P energy: -38.569 bonds (distance) P-C4' energy: -55.279 flat angles C4'-P-C4' energy: -48.184 flat angles P-C4'-P energy: -29.473 tors. eta vs tors. theta energy: -30.024 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: 13 Temperature: 1.100000 Total energy: -452.369214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.369214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.369214 (E_RNA) where: Base-Base interactions energy: -277.355 where: short stacking energy: -139.745 Base-Backbone interact. energy: 1.793 local terms energy: -176.806783 where: bonds (distance) C4'-P energy: -41.465 bonds (distance) P-C4' energy: -44.353 flat angles C4'-P-C4' energy: -38.023 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -28.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -421.192783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.192783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.192783 (E_RNA) where: Base-Base interactions energy: -252.711 where: short stacking energy: -133.578 Base-Backbone interact. energy: 1.601 local terms energy: -170.083266 where: bonds (distance) C4'-P energy: -37.508 bonds (distance) P-C4' energy: -45.527 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -27.633 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: 7, replica: 10 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -276.801999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.801999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.801999 (E_RNA) where: Base-Base interactions energy: -119.378 where: short stacking energy: -95.562 Base-Backbone interact. energy: -0.036 local terms energy: -157.388235 where: bonds (distance) C4'-P energy: -35.648 bonds (distance) P-C4' energy: -40.523 flat angles C4'-P-C4' energy: -38.547 flat angles P-C4'-P energy: -29.801 tors. eta vs tors. theta energy: -12.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -295.952199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.952199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.952199 (E_RNA) where: Base-Base interactions energy: -144.551 where: short stacking energy: -79.470 Base-Backbone interact. energy: -0.337 local terms energy: -151.064331 where: bonds (distance) C4'-P energy: -41.018 bonds (distance) P-C4' energy: -43.963 flat angles C4'-P-C4' energy: -47.368 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: 0.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -235.840573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.840573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.840573 (E_RNA) where: Base-Base interactions energy: -85.327 where: short stacking energy: -79.466 Base-Backbone interact. energy: 0.719 local terms energy: -151.232133 where: bonds (distance) C4'-P energy: -33.148 bonds (distance) P-C4' energy: -50.263 flat angles C4'-P-C4' energy: -37.554 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -9.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -270.648563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.648563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.648563 (E_RNA) where: Base-Base interactions energy: -128.422 where: short stacking energy: -79.889 Base-Backbone interact. energy: 2.042 local terms energy: -144.268363 where: bonds (distance) C4'-P energy: -36.466 bonds (distance) P-C4' energy: -38.021 flat angles C4'-P-C4' energy: -45.290 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -3.795 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: 1, replica: 3 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -669.665917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.665917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.665917 (E_RNA) where: Base-Base interactions energy: -443.863 where: short stacking energy: -189.855 Base-Backbone interact. energy: 0.138 local terms energy: -225.940618 where: bonds (distance) C4'-P energy: -52.041 bonds (distance) P-C4' energy: -35.821 flat angles C4'-P-C4' energy: -55.588 flat angles P-C4'-P energy: -27.694 tors. eta vs tors. theta energy: -54.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -683.198862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.198862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.198862 (E_RNA) where: Base-Base interactions energy: -434.222 where: short stacking energy: -226.591 Base-Backbone interact. energy: 1.410 local terms energy: -250.386917 where: bonds (distance) C4'-P energy: -48.231 bonds (distance) P-C4' energy: -49.628 flat angles C4'-P-C4' energy: -53.278 flat angles P-C4'-P energy: -39.055 tors. eta vs tors. theta energy: -60.195 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: 5 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -542.174164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.174164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.174164 (E_RNA) where: Base-Base interactions energy: -311.892 where: short stacking energy: -166.652 Base-Backbone interact. energy: -1.244 local terms energy: -229.037623 where: bonds (distance) C4'-P energy: -55.111 bonds (distance) P-C4' energy: -54.674 flat angles C4'-P-C4' energy: -49.213 flat angles P-C4'-P energy: -28.397 tors. eta vs tors. theta energy: -41.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -552.936242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.936242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.936242 (E_RNA) where: Base-Base interactions energy: -327.610 where: short stacking energy: -163.979 Base-Backbone interact. energy: -0.945 local terms energy: -224.381585 where: bonds (distance) C4'-P energy: -48.954 bonds (distance) P-C4' energy: -44.179 flat angles C4'-P-C4' energy: -49.384 flat angles P-C4'-P energy: -39.697 tors. eta vs tors. theta energy: -42.168 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: 7 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -503.332130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.332130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.332130 (E_RNA) where: Base-Base interactions energy: -312.930 where: short stacking energy: -138.079 Base-Backbone interact. energy: -1.355 local terms energy: -189.046583 where: bonds (distance) C4'-P energy: -46.431 bonds (distance) P-C4' energy: -42.958 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -31.275 tors. eta vs tors. theta energy: -33.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -389.566344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.566344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.566344 (E_RNA) where: Base-Base interactions energy: -213.930 where: short stacking energy: -130.434 Base-Backbone interact. energy: -1.373 local terms energy: -174.263658 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -42.707 flat angles C4'-P-C4' energy: -51.053 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -23.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -324.529658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.529658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.529658 (E_RNA) where: Base-Base interactions energy: -162.124 where: short stacking energy: -101.353 Base-Backbone interact. energy: -0.245 local terms energy: -162.161076 where: bonds (distance) C4'-P energy: -37.665 bonds (distance) P-C4' energy: -42.028 flat angles C4'-P-C4' energy: -41.578 flat angles P-C4'-P energy: -27.600 tors. eta vs tors. theta energy: -13.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -245.065988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.065988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.065988 (E_RNA) where: Base-Base interactions energy: -96.273 where: short stacking energy: -89.233 Base-Backbone interact. energy: 0.774 local terms energy: -149.567900 where: bonds (distance) C4'-P energy: -41.935 bonds (distance) P-C4' energy: -38.684 flat angles C4'-P-C4' energy: -35.179 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -8.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -287.178815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.178815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.178815 (E_RNA) where: Base-Base interactions energy: -154.997 where: short stacking energy: -93.160 Base-Backbone interact. energy: -0.450 local terms energy: -131.731141 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -42.135 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -8.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -230.648138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.648138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.648138 (E_RNA) where: Base-Base interactions energy: -89.985 where: short stacking energy: -74.982 Base-Backbone interact. energy: 0.535 local terms energy: -141.198279 where: bonds (distance) C4'-P energy: -37.732 bonds (distance) P-C4' energy: -36.142 flat angles C4'-P-C4' energy: -38.858 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -2.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -689.288589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.288589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.288589 (E_RNA) where: Base-Base interactions energy: -451.868 where: short stacking energy: -181.589 Base-Backbone interact. energy: -1.474 local terms energy: -235.946608 where: bonds (distance) C4'-P energy: -53.428 bonds (distance) P-C4' energy: -49.679 flat angles C4'-P-C4' energy: -54.997 flat angles P-C4'-P energy: -33.887 tors. eta vs tors. theta energy: -43.955 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: 2 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -681.322909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.322909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.322909 (E_RNA) where: Base-Base interactions energy: -431.535 where: short stacking energy: -225.413 Base-Backbone interact. energy: 1.538 local terms energy: -251.325569 where: bonds (distance) C4'-P energy: -52.880 bonds (distance) P-C4' energy: -47.847 flat angles C4'-P-C4' energy: -50.450 flat angles P-C4'-P energy: -36.099 tors. eta vs tors. theta energy: -64.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -551.196065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.196065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.196065 (E_RNA) where: Base-Base interactions energy: -325.802 where: short stacking energy: -183.227 Base-Backbone interact. energy: -0.710 local terms energy: -224.683764 where: bonds (distance) C4'-P energy: -48.926 bonds (distance) P-C4' energy: -52.349 flat angles C4'-P-C4' energy: -49.518 flat angles P-C4'-P energy: -34.332 tors. eta vs tors. theta energy: -39.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -524.324118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.324118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.324118 (E_RNA) where: Base-Base interactions energy: -323.041 where: short stacking energy: -153.958 Base-Backbone interact. energy: -2.013 local terms energy: -199.270134 where: bonds (distance) C4'-P energy: -44.830 bonds (distance) P-C4' energy: -43.302 flat angles C4'-P-C4' energy: -50.595 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -34.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -524.784592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.784592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.784592 (E_RNA) where: Base-Base interactions energy: -312.153 where: short stacking energy: -165.755 Base-Backbone interact. energy: -1.061 local terms energy: -211.570940 where: bonds (distance) C4'-P energy: -46.753 bonds (distance) P-C4' energy: -51.965 flat angles C4'-P-C4' energy: -50.922 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -35.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -348.973761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.973761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.973761 (E_RNA) where: Base-Base interactions energy: -184.655 where: short stacking energy: -116.073 Base-Backbone interact. energy: 2.157 local terms energy: -166.476357 where: bonds (distance) C4'-P energy: -39.756 bonds (distance) P-C4' energy: -41.409 flat angles C4'-P-C4' energy: -44.323 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -17.393 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: 7, replica: 8 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -338.860984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.860984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.860984 (E_RNA) where: Base-Base interactions energy: -176.904 where: short stacking energy: -90.778 Base-Backbone interact. energy: 1.411 local terms energy: -163.367631 where: bonds (distance) C4'-P energy: -34.247 bonds (distance) P-C4' energy: -48.576 flat angles C4'-P-C4' energy: -39.067 flat angles P-C4'-P energy: -30.514 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: 8, replica: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -299.134348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.134348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.134348 (E_RNA) where: Base-Base interactions energy: -139.161 where: short stacking energy: -76.154 Base-Backbone interact. energy: -0.947 local terms energy: -159.026129 where: bonds (distance) C4'-P energy: -41.955 bonds (distance) P-C4' energy: -47.503 flat angles C4'-P-C4' energy: -36.661 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -5.872 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: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -255.596768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.596768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.596768 (E_RNA) where: Base-Base interactions energy: -95.279 where: short stacking energy: -84.781 Base-Backbone interact. energy: -0.424 local terms energy: -159.893829 where: bonds (distance) C4'-P energy: -46.153 bonds (distance) P-C4' energy: -45.484 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -28.838 tors. eta vs tors. theta energy: -5.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -217.104125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.104125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.104125 (E_RNA) where: Base-Base interactions energy: -72.837 where: short stacking energy: -67.870 Base-Backbone interact. energy: 0.690 local terms energy: -144.956529 where: bonds (distance) C4'-P energy: -46.815 bonds (distance) P-C4' energy: -45.125 flat angles C4'-P-C4' energy: -38.198 flat angles P-C4'-P energy: -17.268 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: 2 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -719.056601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.056601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.056601 (E_RNA) where: Base-Base interactions energy: -459.183 where: short stacking energy: -252.058 Base-Backbone interact. energy: 0.514 local terms energy: -260.387856 where: bonds (distance) C4'-P energy: -51.625 bonds (distance) P-C4' energy: -45.729 flat angles C4'-P-C4' energy: -56.595 flat angles P-C4'-P energy: -38.647 tors. eta vs tors. theta energy: -67.792 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: 2, replica: 3 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -655.684709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.684709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.684709 (E_RNA) where: Base-Base interactions energy: -426.092 where: short stacking energy: -194.515 Base-Backbone interact. energy: -0.760 local terms energy: -228.832728 where: bonds (distance) C4'-P energy: -38.809 bonds (distance) P-C4' energy: -46.974 flat angles C4'-P-C4' energy: -48.270 flat angles P-C4'-P energy: -42.656 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: 5 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -583.486612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.486612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.486612 (E_RNA) where: Base-Base interactions energy: -373.772 where: short stacking energy: -185.008 Base-Backbone interact. energy: -1.645 local terms energy: -208.069536 where: bonds (distance) C4'-P energy: -40.239 bonds (distance) P-C4' energy: -51.889 flat angles C4'-P-C4' energy: -47.378 flat angles P-C4'-P energy: -33.181 tors. eta vs tors. theta energy: -35.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -530.792942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.792942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.792942 (E_RNA) where: Base-Base interactions energy: -323.201 where: short stacking energy: -159.118 Base-Backbone interact. energy: 1.474 local terms energy: -209.066007 where: bonds (distance) C4'-P energy: -41.305 bonds (distance) P-C4' energy: -54.062 flat angles C4'-P-C4' energy: -44.954 flat angles P-C4'-P energy: -33.698 tors. eta vs tors. theta energy: -35.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -506.033230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.033230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.033230 (E_RNA) where: Base-Base interactions energy: -299.416 where: short stacking energy: -138.310 Base-Backbone interact. energy: -0.795 local terms energy: -205.822612 where: bonds (distance) C4'-P energy: -47.748 bonds (distance) P-C4' energy: -46.827 flat angles C4'-P-C4' energy: -46.790 flat angles P-C4'-P energy: -29.861 tors. eta vs tors. theta energy: -34.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -408.695779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.695779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.695779 (E_RNA) where: Base-Base interactions energy: -240.835 where: short stacking energy: -114.367 Base-Backbone interact. energy: -0.189 local terms energy: -167.671946 where: bonds (distance) C4'-P energy: -36.905 bonds (distance) P-C4' energy: -49.351 flat angles C4'-P-C4' energy: -37.659 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -21.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -350.392917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.392917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.392917 (E_RNA) where: Base-Base interactions energy: -170.637 where: short stacking energy: -129.929 Base-Backbone interact. energy: -0.600 local terms energy: -179.155499 where: bonds (distance) C4'-P energy: -43.826 bonds (distance) P-C4' energy: -46.190 flat angles C4'-P-C4' energy: -38.905 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -27.229 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: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -309.178742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.178742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.178742 (E_RNA) where: Base-Base interactions energy: -154.020 where: short stacking energy: -91.911 Base-Backbone interact. energy: 0.226 local terms energy: -155.385506 where: bonds (distance) C4'-P energy: -35.899 bonds (distance) P-C4' energy: -49.707 flat angles C4'-P-C4' energy: -36.545 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -8.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -215.852162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.852162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.852162 (E_RNA) where: Base-Base interactions energy: -81.284 where: short stacking energy: -56.254 Base-Backbone interact. energy: -0.775 local terms energy: -133.793083 where: bonds (distance) C4'-P energy: -50.332 bonds (distance) P-C4' energy: -36.403 flat angles C4'-P-C4' energy: -37.578 flat angles P-C4'-P energy: -15.259 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: 10, replica: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -210.434728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.434728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.434728 (E_RNA) where: Base-Base interactions energy: -69.256 where: short stacking energy: -57.086 Base-Backbone interact. energy: -1.411 local terms energy: -139.767440 where: bonds (distance) C4'-P energy: -38.994 bonds (distance) P-C4' energy: -32.609 flat angles C4'-P-C4' energy: -38.514 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -2.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -721.547533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.547533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.547533 (E_RNA) where: Base-Base interactions energy: -471.537 where: short stacking energy: -254.944 Base-Backbone interact. energy: -0.162 local terms energy: -249.848291 where: bonds (distance) C4'-P energy: -43.108 bonds (distance) P-C4' energy: -47.820 flat angles C4'-P-C4' energy: -53.204 flat angles P-C4'-P energy: -34.365 tors. eta vs tors. theta energy: -71.352 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: 3 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -645.773388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.773388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.773388 (E_RNA) where: Base-Base interactions energy: -426.431 where: short stacking energy: -179.211 Base-Backbone interact. energy: 0.657 local terms energy: -219.999342 where: bonds (distance) C4'-P energy: -55.943 bonds (distance) P-C4' energy: -49.918 flat angles C4'-P-C4' energy: -48.190 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -41.551 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: 3, replica: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -576.625456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.625456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.625456 (E_RNA) where: Base-Base interactions energy: -354.800 where: short stacking energy: -189.618 Base-Backbone interact. energy: -1.473 local terms energy: -220.352233 where: bonds (distance) C4'-P energy: -44.414 bonds (distance) P-C4' energy: -51.695 flat angles C4'-P-C4' energy: -49.422 flat angles P-C4'-P energy: -31.202 tors. eta vs tors. theta energy: -43.619 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: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -552.942070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.942070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.942070 (E_RNA) where: Base-Base interactions energy: -318.055 where: short stacking energy: -166.079 Base-Backbone interact. energy: 0.637 local terms energy: -235.523961 where: bonds (distance) C4'-P energy: -52.824 bonds (distance) P-C4' energy: -51.294 flat angles C4'-P-C4' energy: -50.964 flat angles P-C4'-P energy: -33.905 tors. eta vs tors. theta energy: -46.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -457.943110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.943110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.943110 (E_RNA) where: Base-Base interactions energy: -280.229 where: short stacking energy: -127.809 Base-Backbone interact. energy: -1.212 local terms energy: -176.502691 where: bonds (distance) C4'-P energy: -45.599 bonds (distance) P-C4' energy: -48.158 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -25.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -456.499180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.499180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.499180 (E_RNA) where: Base-Base interactions energy: -275.893 where: short stacking energy: -144.906 Base-Backbone interact. energy: 2.717 local terms energy: -183.323497 where: bonds (distance) C4'-P energy: -36.475 bonds (distance) P-C4' energy: -42.629 flat angles C4'-P-C4' energy: -52.207 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -25.184 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: 8 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -315.639577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.639577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.639577 (E_RNA) where: Base-Base interactions energy: -141.712 where: short stacking energy: -75.132 Base-Backbone interact. energy: -0.408 local terms energy: -173.519477 where: bonds (distance) C4'-P energy: -36.574 bonds (distance) P-C4' energy: -50.629 flat angles C4'-P-C4' energy: -44.563 flat angles P-C4'-P energy: -33.309 tors. eta vs tors. theta energy: -8.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -248.827638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.827638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.827638 (E_RNA) where: Base-Base interactions energy: -106.201 where: short stacking energy: -81.419 Base-Backbone interact. energy: -0.518 local terms energy: -142.108924 where: bonds (distance) C4'-P energy: -39.296 bonds (distance) P-C4' energy: -39.896 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -30.998 tors. eta vs tors. theta energy: -1.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -292.068364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.068364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.068364 (E_RNA) where: Base-Base interactions energy: -144.072 where: short stacking energy: -80.170 Base-Backbone interact. energy: 0.972 local terms energy: -148.967753 where: bonds (distance) C4'-P energy: -44.506 bonds (distance) P-C4' energy: -46.199 flat angles C4'-P-C4' energy: -36.315 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -2.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -210.921838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.921838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.921838 (E_RNA) where: Base-Base interactions energy: -75.786 where: short stacking energy: -74.072 Base-Backbone interact. energy: -0.024 local terms energy: -135.111792 where: bonds (distance) C4'-P energy: -42.151 bonds (distance) P-C4' energy: -49.752 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: 7.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -716.976909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.976909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.976909 (E_RNA) where: Base-Base interactions energy: -450.691 where: short stacking energy: -250.443 Base-Backbone interact. energy: -1.215 local terms energy: -265.071049 where: bonds (distance) C4'-P energy: -50.329 bonds (distance) P-C4' energy: -55.622 flat angles C4'-P-C4' energy: -54.333 flat angles P-C4'-P energy: -32.538 tors. eta vs tors. theta energy: -72.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -673.175911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.175911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.175911 (E_RNA) where: Base-Base interactions energy: -445.026 where: short stacking energy: -186.117 Base-Backbone interact. energy: -2.383 local terms energy: -225.766339 where: bonds (distance) C4'-P energy: -47.521 bonds (distance) P-C4' energy: -52.449 flat angles C4'-P-C4' energy: -51.760 flat angles P-C4'-P energy: -29.220 tors. eta vs tors. theta energy: -44.816 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: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -599.228270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.228270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.228270 (E_RNA) where: Base-Base interactions energy: -364.099 where: short stacking energy: -201.194 Base-Backbone interact. energy: 0.944 local terms energy: -236.073052 where: bonds (distance) C4'-P energy: -52.576 bonds (distance) P-C4' energy: -50.760 flat angles C4'-P-C4' energy: -48.194 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -57.525 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: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -553.208615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.208615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.208615 (E_RNA) where: Base-Base interactions energy: -335.044 where: short stacking energy: -185.631 Base-Backbone interact. energy: -0.777 local terms energy: -217.388011 where: bonds (distance) C4'-P energy: -42.174 bonds (distance) P-C4' energy: -44.657 flat angles C4'-P-C4' energy: -48.615 flat angles P-C4'-P energy: -29.063 tors. eta vs tors. theta energy: -52.879 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: 5, replica: 4 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -502.643837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.643837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.643837 (E_RNA) where: Base-Base interactions energy: -301.339 where: short stacking energy: -146.749 Base-Backbone interact. energy: 3.356 local terms energy: -204.661074 where: bonds (distance) C4'-P energy: -48.392 bonds (distance) P-C4' energy: -48.246 flat angles C4'-P-C4' energy: -43.345 flat angles P-C4'-P energy: -34.061 tors. eta vs tors. theta energy: -30.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -438.449013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.449013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.449013 (E_RNA) where: Base-Base interactions energy: -236.211 where: short stacking energy: -111.574 Base-Backbone interact. energy: -2.386 local terms energy: -199.851682 where: bonds (distance) C4'-P energy: -45.228 bonds (distance) P-C4' energy: -50.006 flat angles C4'-P-C4' energy: -46.602 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -32.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -276.325196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.325196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.325196 (E_RNA) where: Base-Base interactions energy: -112.509 where: short stacking energy: -87.401 Base-Backbone interact. energy: 1.830 local terms energy: -165.646198 where: bonds (distance) C4'-P energy: -45.537 bonds (distance) P-C4' energy: -49.459 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -29.865 tors. eta vs tors. theta energy: -7.791 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: 8 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -315.122954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.122954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.122954 (E_RNA) where: Base-Base interactions energy: -152.792 where: short stacking energy: -82.212 Base-Backbone interact. energy: -1.181 local terms energy: -161.149597 where: bonds (distance) C4'-P energy: -43.421 bonds (distance) P-C4' energy: -39.087 flat angles C4'-P-C4' energy: -39.907 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -15.780 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: 10 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -220.810223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.810223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.810223 (E_RNA) where: Base-Base interactions energy: -81.154 where: short stacking energy: -70.307 Base-Backbone interact. energy: -0.232 local terms energy: -139.424625 where: bonds (distance) C4'-P energy: -32.606 bonds (distance) P-C4' energy: -44.955 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -12.732 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: 9 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -295.942331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.942331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.942331 (E_RNA) where: Base-Base interactions energy: -146.536 where: short stacking energy: -98.884 Base-Backbone interact. energy: -1.289 local terms energy: -148.117839 where: bonds (distance) C4'-P energy: -44.733 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -37.445 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -8.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -747.659830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.659830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.659830 (E_RNA) where: Base-Base interactions energy: -473.868 where: short stacking energy: -259.204 Base-Backbone interact. energy: -0.181 local terms energy: -273.610624 where: bonds (distance) C4'-P energy: -51.846 bonds (distance) P-C4' energy: -49.470 flat angles C4'-P-C4' energy: -59.878 flat angles P-C4'-P energy: -39.941 tors. eta vs tors. theta energy: -72.477 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: 3 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -658.864889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.864889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.864889 (E_RNA) where: Base-Base interactions energy: -418.415 where: short stacking energy: -187.908 Base-Backbone interact. energy: -1.406 local terms energy: -239.043695 where: bonds (distance) C4'-P energy: -53.672 bonds (distance) P-C4' energy: -50.644 flat angles C4'-P-C4' energy: -57.531 flat angles P-C4'-P energy: -27.497 tors. eta vs tors. theta energy: -49.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -574.079618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.079618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.079618 (E_RNA) where: Base-Base interactions energy: -353.829 where: short stacking energy: -180.187 Base-Backbone interact. energy: -0.524 local terms energy: -219.726069 where: bonds (distance) C4'-P energy: -48.661 bonds (distance) P-C4' energy: -47.569 flat angles C4'-P-C4' energy: -49.449 flat angles P-C4'-P energy: -35.723 tors. eta vs tors. theta energy: -38.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -532.214485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.214485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.214485 (E_RNA) where: Base-Base interactions energy: -324.532 where: short stacking energy: -160.250 Base-Backbone interact. energy: -0.490 local terms energy: -207.192808 where: bonds (distance) C4'-P energy: -45.537 bonds (distance) P-C4' energy: -44.106 flat angles C4'-P-C4' energy: -37.684 flat angles P-C4'-P energy: -39.376 tors. eta vs tors. theta energy: -40.489 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: 5, replica: 4 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -502.712531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.712531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.712531 (E_RNA) where: Base-Base interactions energy: -302.596 where: short stacking energy: -165.973 Base-Backbone interact. energy: -1.756 local terms energy: -198.360548 where: bonds (distance) C4'-P energy: -42.940 bonds (distance) P-C4' energy: -44.573 flat angles C4'-P-C4' energy: -50.291 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -33.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -425.102091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.102091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.102091 (E_RNA) where: Base-Base interactions energy: -242.687 where: short stacking energy: -144.453 Base-Backbone interact. energy: -0.078 local terms energy: -182.337227 where: bonds (distance) C4'-P energy: -40.303 bonds (distance) P-C4' energy: -44.336 flat angles C4'-P-C4' energy: -39.607 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -31.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -298.100996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.100996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.100996 (E_RNA) where: Base-Base interactions energy: -143.592 where: short stacking energy: -94.107 Base-Backbone interact. energy: 2.649 local terms energy: -157.157667 where: bonds (distance) C4'-P energy: -50.621 bonds (distance) P-C4' energy: -38.347 flat angles C4'-P-C4' energy: -42.750 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: 0.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -319.271757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.271757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.271757 (E_RNA) where: Base-Base interactions energy: -153.763 where: short stacking energy: -85.188 Base-Backbone interact. energy: 0.842 local terms energy: -166.350482 where: bonds (distance) C4'-P energy: -43.450 bonds (distance) P-C4' energy: -45.181 flat angles C4'-P-C4' energy: -43.968 flat angles P-C4'-P energy: -29.190 tors. eta vs tors. theta energy: -4.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -246.433459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.433459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.433459 (E_RNA) where: Base-Base interactions energy: -85.617 where: short stacking energy: -68.365 Base-Backbone interact. energy: -1.328 local terms energy: -159.488437 where: bonds (distance) C4'-P energy: -32.685 bonds (distance) P-C4' energy: -49.761 flat angles C4'-P-C4' energy: -49.087 flat angles P-C4'-P energy: -29.481 tors. eta vs tors. theta energy: 1.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -269.723354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.723354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.723354 (E_RNA) where: Base-Base interactions energy: -136.917 where: short stacking energy: -72.434 Base-Backbone interact. energy: 5.523 local terms energy: -138.329384 where: bonds (distance) C4'-P energy: -44.983 bonds (distance) P-C4' energy: -33.574 flat angles C4'-P-C4' energy: -37.268 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -2.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -740.339386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.339386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.339386 (E_RNA) where: Base-Base interactions energy: -474.073 where: short stacking energy: -252.857 Base-Backbone interact. energy: -0.709 local terms energy: -265.557363 where: bonds (distance) C4'-P energy: -47.564 bonds (distance) P-C4' energy: -47.770 flat angles C4'-P-C4' energy: -54.680 flat angles P-C4'-P energy: -41.327 tors. eta vs tors. theta energy: -74.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -664.338561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.338561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.338561 (E_RNA) where: Base-Base interactions energy: -443.542 where: short stacking energy: -179.089 Base-Backbone interact. energy: -1.488 local terms energy: -219.308613 where: bonds (distance) C4'-P energy: -44.760 bonds (distance) P-C4' energy: -53.284 flat angles C4'-P-C4' energy: -46.896 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -51.330 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: 5 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -577.288196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.288196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.288196 (E_RNA) where: Base-Base interactions energy: -371.761 where: short stacking energy: -173.395 Base-Backbone interact. energy: 4.513 local terms energy: -210.040700 where: bonds (distance) C4'-P energy: -44.498 bonds (distance) P-C4' energy: -44.245 flat angles C4'-P-C4' energy: -45.248 flat angles P-C4'-P energy: -28.191 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: 4, replica: 1 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -549.378284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.378284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.378284 (E_RNA) where: Base-Base interactions energy: -338.101 where: short stacking energy: -164.042 Base-Backbone interact. energy: -1.217 local terms energy: -210.060139 where: bonds (distance) C4'-P energy: -43.097 bonds (distance) P-C4' energy: -52.206 flat angles C4'-P-C4' energy: -47.607 flat angles P-C4'-P energy: -28.537 tors. eta vs tors. theta energy: -38.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -518.174512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.174512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.174512 (E_RNA) where: Base-Base interactions energy: -319.446 where: short stacking energy: -140.064 Base-Backbone interact. energy: -0.748 local terms energy: -197.980763 where: bonds (distance) C4'-P energy: -36.724 bonds (distance) P-C4' energy: -49.552 flat angles C4'-P-C4' energy: -47.987 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -38.792 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: 20 Temperature: 1.150000 Total energy: -378.854496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.854496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.854496 (E_RNA) where: Base-Base interactions energy: -207.566 where: short stacking energy: -120.355 Base-Backbone interact. energy: 1.909 local terms energy: -173.197419 where: bonds (distance) C4'-P energy: -41.356 bonds (distance) P-C4' energy: -35.685 flat angles C4'-P-C4' energy: -43.478 flat angles P-C4'-P energy: -28.526 tors. eta vs tors. theta energy: -24.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -320.293575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.293575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.293575 (E_RNA) where: Base-Base interactions energy: -149.806 where: short stacking energy: -83.615 Base-Backbone interact. energy: -2.436 local terms energy: -168.052017 where: bonds (distance) C4'-P energy: -50.887 bonds (distance) P-C4' energy: -48.198 flat angles C4'-P-C4' energy: -36.835 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -9.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -299.053712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.053712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.053712 (E_RNA) where: Base-Base interactions energy: -136.375 where: short stacking energy: -75.263 Base-Backbone interact. energy: 1.569 local terms energy: -164.247887 where: bonds (distance) C4'-P energy: -42.507 bonds (distance) P-C4' energy: -49.461 flat angles C4'-P-C4' energy: -45.393 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -6.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -242.241693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.241693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.241693 (E_RNA) where: Base-Base interactions energy: -97.157 where: short stacking energy: -70.959 Base-Backbone interact. energy: 0.321 local terms energy: -145.405045 where: bonds (distance) C4'-P energy: -48.325 bonds (distance) P-C4' energy: -40.508 flat angles C4'-P-C4' energy: -37.594 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -1.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -256.830042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.830042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.830042 (E_RNA) where: Base-Base interactions energy: -112.682 where: short stacking energy: -67.716 Base-Backbone interact. energy: 1.379 local terms energy: -145.526723 where: bonds (distance) C4'-P energy: -44.419 bonds (distance) P-C4' energy: -36.528 flat angles C4'-P-C4' energy: -47.640 flat angles P-C4'-P energy: -17.319 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: 2 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -731.069190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.069190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.069190 (E_RNA) where: Base-Base interactions energy: -462.198 where: short stacking energy: -232.424 Base-Backbone interact. energy: -1.107 local terms energy: -267.764421 where: bonds (distance) C4'-P energy: -50.433 bonds (distance) P-C4' energy: -53.948 flat angles C4'-P-C4' energy: -55.028 flat angles P-C4'-P energy: -38.316 tors. eta vs tors. theta energy: -70.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -662.902605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.902605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.902605 (E_RNA) where: Base-Base interactions energy: -419.362 where: short stacking energy: -192.643 Base-Backbone interact. energy: -0.067 local terms energy: -243.474195 where: bonds (distance) C4'-P energy: -51.024 bonds (distance) P-C4' energy: -51.119 flat angles C4'-P-C4' energy: -53.002 flat angles P-C4'-P energy: -33.731 tors. eta vs tors. theta energy: -54.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -626.192103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.192103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.192103 (E_RNA) where: Base-Base interactions energy: -392.763 where: short stacking energy: -181.549 Base-Backbone interact. energy: 2.979 local terms energy: -236.408473 where: bonds (distance) C4'-P energy: -46.631 bonds (distance) P-C4' energy: -56.596 flat angles C4'-P-C4' energy: -50.908 flat angles P-C4'-P energy: -36.491 tors. eta vs tors. theta energy: -45.783 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: 1 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -578.747883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.747883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.747883 (E_RNA) where: Base-Base interactions energy: -337.202 where: short stacking energy: -167.537 Base-Backbone interact. energy: -0.568 local terms energy: -240.978585 where: bonds (distance) C4'-P energy: -48.095 bonds (distance) P-C4' energy: -46.635 flat angles C4'-P-C4' energy: -54.715 flat angles P-C4'-P energy: -35.697 tors. eta vs tors. theta energy: -55.837 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: 21 Temperature: 1.100000 Total energy: -561.685994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.685994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.685994 (E_RNA) where: Base-Base interactions energy: -363.660 where: short stacking energy: -164.859 Base-Backbone interact. energy: -0.744 local terms energy: -197.282159 where: bonds (distance) C4'-P energy: -45.145 bonds (distance) P-C4' energy: -40.343 flat angles C4'-P-C4' energy: -42.994 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -45.184 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: 8 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -376.458883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.458883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.458883 (E_RNA) where: Base-Base interactions energy: -200.060 where: short stacking energy: -113.670 Base-Backbone interact. energy: -1.024 local terms energy: -175.375280 where: bonds (distance) C4'-P energy: -43.002 bonds (distance) P-C4' energy: -44.818 flat angles C4'-P-C4' energy: -46.046 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -20.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -323.493761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.493761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.493761 (E_RNA) where: Base-Base interactions energy: -153.820 where: short stacking energy: -94.548 Base-Backbone interact. energy: -0.359 local terms energy: -169.314640 where: bonds (distance) C4'-P energy: -46.868 bonds (distance) P-C4' energy: -43.047 flat angles C4'-P-C4' energy: -38.837 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -14.425 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: 8, replica: 6 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -291.755166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.755166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.755166 (E_RNA) where: Base-Base interactions energy: -132.058 where: short stacking energy: -97.879 Base-Backbone interact. energy: -1.854 local terms energy: -157.843085 where: bonds (distance) C4'-P energy: -33.448 bonds (distance) P-C4' energy: -51.215 flat angles C4'-P-C4' energy: -48.513 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -6.824 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: 9, replica: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -239.279643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.279643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.279643 (E_RNA) where: Base-Base interactions energy: -107.920 where: short stacking energy: -78.537 Base-Backbone interact. energy: -1.558 local terms energy: -129.801457 where: bonds (distance) C4'-P energy: -36.439 bonds (distance) P-C4' energy: -44.173 flat angles C4'-P-C4' energy: -36.295 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: 7.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -281.864799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.864799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.864799 (E_RNA) where: Base-Base interactions energy: -128.342 where: short stacking energy: -61.657 Base-Backbone interact. energy: -0.701 local terms energy: -152.821459 where: bonds (distance) C4'-P energy: -44.762 bonds (distance) P-C4' energy: -36.866 flat angles C4'-P-C4' energy: -41.303 flat angles P-C4'-P energy: -32.233 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: 2 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -712.928681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.928681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.928681 (E_RNA) where: Base-Base interactions energy: -451.618 where: short stacking energy: -220.513 Base-Backbone interact. energy: -0.808 local terms energy: -260.503037 where: bonds (distance) C4'-P energy: -58.990 bonds (distance) P-C4' energy: -47.624 flat angles C4'-P-C4' energy: -48.377 flat angles P-C4'-P energy: -40.345 tors. eta vs tors. theta energy: -65.168 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: 3 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -669.329307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.329307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.329307 (E_RNA) where: Base-Base interactions energy: -449.910 where: short stacking energy: -202.026 Base-Backbone interact. energy: -1.583 local terms energy: -217.836054 where: bonds (distance) C4'-P energy: -46.647 bonds (distance) P-C4' energy: -47.278 flat angles C4'-P-C4' energy: -44.751 flat angles P-C4'-P energy: -27.452 tors. eta vs tors. theta energy: -51.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -628.331295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.331295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.331295 (E_RNA) where: Base-Base interactions energy: -394.337 where: short stacking energy: -200.839 Base-Backbone interact. energy: -0.485 local terms energy: -233.509258 where: bonds (distance) C4'-P energy: -47.332 bonds (distance) P-C4' energy: -46.555 flat angles C4'-P-C4' energy: -54.866 flat angles P-C4'-P energy: -36.274 tors. eta vs tors. theta energy: -48.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -607.007697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.007697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.007697 (E_RNA) where: Base-Base interactions energy: -386.295 where: short stacking energy: -187.070 Base-Backbone interact. energy: 1.398 local terms energy: -222.110894 where: bonds (distance) C4'-P energy: -47.364 bonds (distance) P-C4' energy: -50.260 flat angles C4'-P-C4' energy: -54.765 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -44.829 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: 5, replica: 4 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -569.043520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.043520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.043520 (E_RNA) where: Base-Base interactions energy: -358.269 where: short stacking energy: -168.474 Base-Backbone interact. energy: 3.292 local terms energy: -214.066459 where: bonds (distance) C4'-P energy: -49.860 bonds (distance) P-C4' energy: -42.563 flat angles C4'-P-C4' energy: -44.566 flat angles P-C4'-P energy: -38.337 tors. eta vs tors. theta energy: -38.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -386.253904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.253904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.253904 (E_RNA) where: Base-Base interactions energy: -214.513 where: short stacking energy: -141.655 Base-Backbone interact. energy: -2.500 local terms energy: -169.240842 where: bonds (distance) C4'-P energy: -39.299 bonds (distance) P-C4' energy: -41.724 flat angles C4'-P-C4' energy: -37.724 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -30.074 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: 7, replica: 6 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -329.711992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.711992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.711992 (E_RNA) where: Base-Base interactions energy: -167.310 where: short stacking energy: -117.773 Base-Backbone interact. energy: -0.841 local terms energy: -161.561843 where: bonds (distance) C4'-P energy: -40.006 bonds (distance) P-C4' energy: -50.845 flat angles C4'-P-C4' energy: -36.307 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -7.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -298.239740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.239740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.239740 (E_RNA) where: Base-Base interactions energy: -130.258 where: short stacking energy: -90.896 Base-Backbone interact. energy: 0.369 local terms energy: -168.350040 where: bonds (distance) C4'-P energy: -44.534 bonds (distance) P-C4' energy: -47.324 flat angles C4'-P-C4' energy: -37.891 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -13.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -289.168882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.168882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.168882 (E_RNA) where: Base-Base interactions energy: -148.600 where: short stacking energy: -86.176 Base-Backbone interact. energy: -0.240 local terms energy: -140.328498 where: bonds (distance) C4'-P energy: -36.607 bonds (distance) P-C4' energy: -43.690 flat angles C4'-P-C4' energy: -40.890 flat angles P-C4'-P energy: -19.434 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: 10, replica: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -229.788815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.788815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.788815 (E_RNA) where: Base-Base interactions energy: -94.934 where: short stacking energy: -58.465 Base-Backbone interact. energy: 0.893 local terms energy: -135.747943 where: bonds (distance) C4'-P energy: -47.810 bonds (distance) P-C4' energy: -41.361 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: 7.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -694.509190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.509190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.509190 (E_RNA) where: Base-Base interactions energy: -452.751 where: short stacking energy: -240.447 Base-Backbone interact. energy: 0.143 local terms energy: -241.900903 where: bonds (distance) C4'-P energy: -44.204 bonds (distance) P-C4' energy: -47.085 flat angles C4'-P-C4' energy: -56.715 flat angles P-C4'-P energy: -32.011 tors. eta vs tors. theta energy: -61.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -624.961366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.961366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.961366 (E_RNA) where: Base-Base interactions energy: -402.935 where: short stacking energy: -197.375 Base-Backbone interact. energy: 0.721 local terms energy: -222.747747 where: bonds (distance) C4'-P energy: -40.888 bonds (distance) P-C4' energy: -37.890 flat angles C4'-P-C4' energy: -58.118 flat angles P-C4'-P energy: -40.816 tors. eta vs tors. theta energy: -45.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -643.590078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.590078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.590078 (E_RNA) where: Base-Base interactions energy: -420.209 where: short stacking energy: -179.434 Base-Backbone interact. energy: -0.024 local terms energy: -223.357431 where: bonds (distance) C4'-P energy: -44.636 bonds (distance) P-C4' energy: -53.145 flat angles C4'-P-C4' energy: -50.424 flat angles P-C4'-P energy: -32.663 tors. eta vs tors. theta energy: -42.489 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: 4, replica: 1 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -575.811727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.811727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.811727 (E_RNA) where: Base-Base interactions energy: -365.661 where: short stacking energy: -180.651 Base-Backbone interact. energy: -1.728 local terms energy: -208.423633 where: bonds (distance) C4'-P energy: -41.732 bonds (distance) P-C4' energy: -45.006 flat angles C4'-P-C4' energy: -43.624 flat angles P-C4'-P energy: -31.998 tors. eta vs tors. theta energy: -46.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -539.130782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.130782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.130782 (E_RNA) where: Base-Base interactions energy: -341.255 where: short stacking energy: -139.888 Base-Backbone interact. energy: -1.121 local terms energy: -196.755372 where: bonds (distance) C4'-P energy: -43.933 bonds (distance) P-C4' energy: -48.254 flat angles C4'-P-C4' energy: -44.886 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -39.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -346.100011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.100011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.100011 (E_RNA) where: Base-Base interactions energy: -183.187 where: short stacking energy: -119.543 Base-Backbone interact. energy: -0.052 local terms energy: -162.861101 where: bonds (distance) C4'-P energy: -39.145 bonds (distance) P-C4' energy: -35.307 flat angles C4'-P-C4' energy: -38.876 flat angles P-C4'-P energy: -31.535 tors. eta vs tors. theta energy: -17.999 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: 8 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -330.471426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.471426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.471426 (E_RNA) where: Base-Base interactions energy: -158.814 where: short stacking energy: -96.652 Base-Backbone interact. energy: -0.305 local terms energy: -171.352578 where: bonds (distance) C4'-P energy: -42.941 bonds (distance) P-C4' energy: -39.382 flat angles C4'-P-C4' energy: -50.177 flat angles P-C4'-P energy: -31.714 tors. eta vs tors. theta energy: -7.139 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: 8, replica: 9 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -318.377540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.377540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.377540 (E_RNA) where: Base-Base interactions energy: -155.720 where: short stacking energy: -91.510 Base-Backbone interact. energy: -1.510 local terms energy: -161.148357 where: bonds (distance) C4'-P energy: -39.377 bonds (distance) P-C4' energy: -40.903 flat angles C4'-P-C4' energy: -39.259 flat angles P-C4'-P energy: -30.777 tors. eta vs tors. theta energy: -10.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -246.749536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.749536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.749536 (E_RNA) where: Base-Base interactions energy: -95.071 where: short stacking energy: -69.990 Base-Backbone interact. energy: -0.469 local terms energy: -151.209184 where: bonds (distance) C4'-P energy: -40.506 bonds (distance) P-C4' energy: -42.220 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -11.288 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: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -217.972556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.972556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.972556 (E_RNA) where: Base-Base interactions energy: -88.857 where: short stacking energy: -74.068 Base-Backbone interact. energy: 0.241 local terms energy: -129.356315 where: bonds (distance) C4'-P energy: -35.748 bonds (distance) P-C4' energy: -42.128 flat angles C4'-P-C4' energy: -36.128 flat angles P-C4'-P energy: -8.369 tors. eta vs tors. theta energy: -6.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -716.182853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.182853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.182853 (E_RNA) where: Base-Base interactions energy: -443.053 where: short stacking energy: -236.967 Base-Backbone interact. energy: -1.390 local terms energy: -271.740645 where: bonds (distance) C4'-P energy: -47.624 bonds (distance) P-C4' energy: -54.103 flat angles C4'-P-C4' energy: -56.295 flat angles P-C4'-P energy: -43.263 tors. eta vs tors. theta energy: -70.456 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: 24 Temperature: 0.950000 Total energy: -638.653675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.653675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.653675 (E_RNA) where: Base-Base interactions energy: -411.790 where: short stacking energy: -176.246 Base-Backbone interact. energy: -0.783 local terms energy: -226.080251 where: bonds (distance) C4'-P energy: -47.099 bonds (distance) P-C4' energy: -52.202 flat angles C4'-P-C4' energy: -49.578 flat angles P-C4'-P energy: -32.662 tors. eta vs tors. theta energy: -44.540 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: 3, replica: 3 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -646.044589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.044589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.044589 (E_RNA) where: Base-Base interactions energy: -421.967 where: short stacking energy: -195.681 Base-Backbone interact. energy: -1.731 local terms energy: -222.346479 where: bonds (distance) C4'-P energy: -49.412 bonds (distance) P-C4' energy: -52.721 flat angles C4'-P-C4' energy: -50.125 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -45.856 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: 1 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -560.368613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.368613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.368613 (E_RNA) where: Base-Base interactions energy: -345.632 where: short stacking energy: -162.311 Base-Backbone interact. energy: -1.010 local terms energy: -213.726278 where: bonds (distance) C4'-P energy: -46.311 bonds (distance) P-C4' energy: -48.187 flat angles C4'-P-C4' energy: -48.223 flat angles P-C4'-P energy: -32.213 tors. eta vs tors. theta energy: -38.792 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: 4 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -568.901670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.901670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.901670 (E_RNA) where: Base-Base interactions energy: -372.970 where: short stacking energy: -155.751 Base-Backbone interact. energy: 2.248 local terms energy: -198.179199 where: bonds (distance) C4'-P energy: -40.074 bonds (distance) P-C4' energy: -52.818 flat angles C4'-P-C4' energy: -37.914 flat angles P-C4'-P energy: -30.019 tors. eta vs tors. theta energy: -37.355 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: 6 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -328.530261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.530261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.530261 (E_RNA) where: Base-Base interactions energy: -160.554 where: short stacking energy: -95.197 Base-Backbone interact. energy: -0.842 local terms energy: -167.134841 where: bonds (distance) C4'-P energy: -45.609 bonds (distance) P-C4' energy: -40.534 flat angles C4'-P-C4' energy: -38.103 flat angles P-C4'-P energy: -31.051 tors. eta vs tors. theta energy: -11.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -337.593761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.593761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.593761 (E_RNA) where: Base-Base interactions energy: -171.076 where: short stacking energy: -100.085 Base-Backbone interact. energy: 0.800 local terms energy: -167.317952 where: bonds (distance) C4'-P energy: -47.989 bonds (distance) P-C4' energy: -48.365 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -28.413 tors. eta vs tors. theta energy: -8.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -303.225053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.225053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.225053 (E_RNA) where: Base-Base interactions energy: -147.721 where: short stacking energy: -101.678 Base-Backbone interact. energy: -0.328 local terms energy: -155.175116 where: bonds (distance) C4'-P energy: -38.981 bonds (distance) P-C4' energy: -41.377 flat angles C4'-P-C4' energy: -39.635 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -11.439 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: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -227.725713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.725713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.725713 (E_RNA) where: Base-Base interactions energy: -76.135 where: short stacking energy: -78.352 Base-Backbone interact. energy: -1.921 local terms energy: -149.669798 where: bonds (distance) C4'-P energy: -43.616 bonds (distance) P-C4' energy: -37.563 flat angles C4'-P-C4' energy: -38.512 flat angles P-C4'-P energy: -28.347 tors. eta vs tors. theta energy: -1.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -210.705173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.705173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.705173 (E_RNA) where: Base-Base interactions energy: -80.967 where: short stacking energy: -66.940 Base-Backbone interact. energy: -0.581 local terms energy: -129.157361 where: bonds (distance) C4'-P energy: -32.828 bonds (distance) P-C4' energy: -38.687 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -4.791 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: 1, replica: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -695.378402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.378402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.378402 (E_RNA) where: Base-Base interactions energy: -429.283 where: short stacking energy: -232.342 Base-Backbone interact. energy: -0.367 local terms energy: -265.728882 where: bonds (distance) C4'-P energy: -47.525 bonds (distance) P-C4' energy: -52.030 flat angles C4'-P-C4' energy: -60.915 flat angles P-C4'-P energy: -41.053 tors. eta vs tors. theta energy: -64.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -655.295131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.295131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.295131 (E_RNA) where: Base-Base interactions energy: -426.338 where: short stacking energy: -196.258 Base-Backbone interact. energy: -2.595 local terms energy: -226.361789 where: bonds (distance) C4'-P energy: -48.206 bonds (distance) P-C4' energy: -52.312 flat angles C4'-P-C4' energy: -48.726 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -51.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -648.260685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.260685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.260685 (E_RNA) where: Base-Base interactions energy: -415.414 where: short stacking energy: -196.314 Base-Backbone interact. energy: -0.387 local terms energy: -232.459610 where: bonds (distance) C4'-P energy: -50.759 bonds (distance) P-C4' energy: -51.782 flat angles C4'-P-C4' energy: -48.625 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -54.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -572.536455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.536455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.536455 (E_RNA) where: Base-Base interactions energy: -359.853 where: short stacking energy: -175.167 Base-Backbone interact. energy: 2.997 local terms energy: -215.680972 where: bonds (distance) C4'-P energy: -43.786 bonds (distance) P-C4' energy: -41.143 flat angles C4'-P-C4' energy: -49.986 flat angles P-C4'-P energy: -34.511 tors. eta vs tors. theta energy: -46.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -534.821596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.821596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.821596 (E_RNA) where: Base-Base interactions energy: -317.054 where: short stacking energy: -174.335 Base-Backbone interact. energy: -0.687 local terms energy: -217.080521 where: bonds (distance) C4'-P energy: -43.658 bonds (distance) P-C4' energy: -39.645 flat angles C4'-P-C4' energy: -56.855 flat angles P-C4'-P energy: -29.523 tors. eta vs tors. theta energy: -47.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -388.686799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.686799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.686799 (E_RNA) where: Base-Base interactions energy: -208.636 where: short stacking energy: -118.417 Base-Backbone interact. energy: -0.754 local terms energy: -179.296874 where: bonds (distance) C4'-P energy: -45.111 bonds (distance) P-C4' energy: -44.737 flat angles C4'-P-C4' energy: -38.533 flat angles P-C4'-P energy: -30.144 tors. eta vs tors. theta energy: -20.772 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: 6 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -330.683067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.683067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.683067 (E_RNA) where: Base-Base interactions energy: -159.129 where: short stacking energy: -106.638 Base-Backbone interact. energy: -0.120 local terms energy: -171.433782 where: bonds (distance) C4'-P energy: -33.232 bonds (distance) P-C4' energy: -46.042 flat angles C4'-P-C4' energy: -45.562 flat angles P-C4'-P energy: -21.661 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: 8, replica: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -303.662748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.662748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.662748 (E_RNA) where: Base-Base interactions energy: -136.559 where: short stacking energy: -80.823 Base-Backbone interact. energy: -1.039 local terms energy: -166.064739 where: bonds (distance) C4'-P energy: -46.901 bonds (distance) P-C4' energy: -47.191 flat angles C4'-P-C4' energy: -40.417 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -6.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -222.094910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.094910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.094910 (E_RNA) where: Base-Base interactions energy: -108.124 where: short stacking energy: -91.742 Base-Backbone interact. energy: -0.308 local terms energy: -113.662659 where: bonds (distance) C4'-P energy: -35.289 bonds (distance) P-C4' energy: -39.624 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: 4.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -225.746599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.746599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.746599 (E_RNA) where: Base-Base interactions energy: -72.090 where: short stacking energy: -63.038 Base-Backbone interact. energy: -1.264 local terms energy: -152.392446 where: bonds (distance) C4'-P energy: -44.798 bonds (distance) P-C4' energy: -45.537 flat angles C4'-P-C4' energy: -40.518 flat angles P-C4'-P energy: -17.628 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: 2 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -701.460646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.460646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.460646 (E_RNA) where: Base-Base interactions energy: -444.151 where: short stacking energy: -232.295 Base-Backbone interact. energy: -0.768 local terms energy: -256.541161 where: bonds (distance) C4'-P energy: -43.245 bonds (distance) P-C4' energy: -48.985 flat angles C4'-P-C4' energy: -57.287 flat angles P-C4'-P energy: -37.161 tors. eta vs tors. theta energy: -69.863 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: 5 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -637.442958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.442958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.442958 (E_RNA) where: Base-Base interactions energy: -399.933 where: short stacking energy: -190.148 Base-Backbone interact. energy: 0.037 local terms energy: -237.547401 where: bonds (distance) C4'-P energy: -51.606 bonds (distance) P-C4' energy: -55.668 flat angles C4'-P-C4' energy: -49.381 flat angles P-C4'-P energy: -31.797 tors. eta vs tors. theta energy: -49.096 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: 3, replica: 3 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -668.353152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.353152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.353152 (E_RNA) where: Base-Base interactions energy: -447.684 where: short stacking energy: -199.628 Base-Backbone interact. energy: -0.602 local terms energy: -220.067703 where: bonds (distance) C4'-P energy: -39.903 bonds (distance) P-C4' energy: -43.793 flat angles C4'-P-C4' energy: -53.623 flat angles P-C4'-P energy: -31.287 tors. eta vs tors. theta energy: -51.462 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: 4 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -564.460080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.460080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.460080 (E_RNA) where: Base-Base interactions energy: -351.803 where: short stacking energy: -167.527 Base-Backbone interact. energy: 0.875 local terms energy: -213.531852 where: bonds (distance) C4'-P energy: -44.718 bonds (distance) P-C4' energy: -56.544 flat angles C4'-P-C4' energy: -48.207 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -39.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -491.973493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.973493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.973493 (E_RNA) where: Base-Base interactions energy: -298.435 where: short stacking energy: -140.831 Base-Backbone interact. energy: 1.999 local terms energy: -195.537830 where: bonds (distance) C4'-P energy: -49.410 bonds (distance) P-C4' energy: -51.201 flat angles C4'-P-C4' energy: -40.883 flat angles P-C4'-P energy: -28.459 tors. eta vs tors. theta energy: -25.585 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: 9 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -326.607462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.607462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.607462 (E_RNA) where: Base-Base interactions energy: -161.614 where: short stacking energy: -116.717 Base-Backbone interact. energy: -0.459 local terms energy: -164.534649 where: bonds (distance) C4'-P energy: -44.110 bonds (distance) P-C4' energy: -43.878 flat angles C4'-P-C4' energy: -43.145 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -10.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -384.406073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.406073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.406073 (E_RNA) where: Base-Base interactions energy: -200.967 where: short stacking energy: -116.101 Base-Backbone interact. energy: -0.563 local terms energy: -182.876326 where: bonds (distance) C4'-P energy: -47.719 bonds (distance) P-C4' energy: -43.275 flat angles C4'-P-C4' energy: -44.186 flat angles P-C4'-P energy: -28.593 tors. eta vs tors. theta energy: -19.104 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: 8, replica: 6 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -320.137484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.137484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.137484 (E_RNA) where: Base-Base interactions energy: -157.303 where: short stacking energy: -105.583 Base-Backbone interact. energy: -1.139 local terms energy: -161.695050 where: bonds (distance) C4'-P energy: -35.534 bonds (distance) P-C4' energy: -48.852 flat angles C4'-P-C4' energy: -38.599 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -14.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -226.313253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.313253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.313253 (E_RNA) where: Base-Base interactions energy: -94.065 where: short stacking energy: -81.274 Base-Backbone interact. energy: -1.569 local terms energy: -130.678564 where: bonds (distance) C4'-P energy: -31.956 bonds (distance) P-C4' energy: -46.410 flat angles C4'-P-C4' energy: -37.379 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: -0.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -211.212286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.212286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.212286 (E_RNA) where: Base-Base interactions energy: -74.459 where: short stacking energy: -55.111 Base-Backbone interact. energy: 3.462 local terms energy: -140.215165 where: bonds (distance) C4'-P energy: -46.114 bonds (distance) P-C4' energy: -41.316 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: 7.343 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: 2 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -707.375612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.375612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.375612 (E_RNA) where: Base-Base interactions energy: -434.271 where: short stacking energy: -234.845 Base-Backbone interact. energy: -0.243 local terms energy: -272.861697 where: bonds (distance) C4'-P energy: -54.172 bonds (distance) P-C4' energy: -57.722 flat angles C4'-P-C4' energy: -54.636 flat angles P-C4'-P energy: -40.496 tors. eta vs tors. theta energy: -65.836 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: 3 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -694.400600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.400600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.400600 (E_RNA) where: Base-Base interactions energy: -452.579 where: short stacking energy: -205.100 Base-Backbone interact. energy: -0.241 local terms energy: -241.580055 where: bonds (distance) C4'-P energy: -54.624 bonds (distance) P-C4' energy: -48.682 flat angles C4'-P-C4' energy: -50.987 flat angles P-C4'-P energy: -30.716 tors. eta vs tors. theta energy: -56.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -618.519357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.519357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.519357 (E_RNA) where: Base-Base interactions energy: -398.853 where: short stacking energy: -182.085 Base-Backbone interact. energy: -0.640 local terms energy: -219.026342 where: bonds (distance) C4'-P energy: -38.104 bonds (distance) P-C4' energy: -54.248 flat angles C4'-P-C4' energy: -50.018 flat angles P-C4'-P energy: -33.965 tors. eta vs tors. theta energy: -42.691 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: 4 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -583.129458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.129458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.129458 (E_RNA) where: Base-Base interactions energy: -374.697 where: short stacking energy: -178.579 Base-Backbone interact. energy: -0.823 local terms energy: -207.609653 where: bonds (distance) C4'-P energy: -37.077 bonds (distance) P-C4' energy: -43.895 flat angles C4'-P-C4' energy: -48.292 flat angles P-C4'-P energy: -36.689 tors. eta vs tors. theta energy: -41.657 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: 5, replica: 1 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -511.620133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.620133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.620133 (E_RNA) where: Base-Base interactions energy: -298.065 where: short stacking energy: -139.585 Base-Backbone interact. energy: -1.379 local terms energy: -212.176250 where: bonds (distance) C4'-P energy: -44.139 bonds (distance) P-C4' energy: -52.719 flat angles C4'-P-C4' energy: -46.733 flat angles P-C4'-P energy: -30.508 tors. eta vs tors. theta energy: -38.077 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: 6, replica: 8 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -412.092972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.092972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.092972 (E_RNA) where: Base-Base interactions energy: -232.573 where: short stacking energy: -127.078 Base-Backbone interact. energy: 0.598 local terms energy: -180.118387 where: bonds (distance) C4'-P energy: -35.352 bonds (distance) P-C4' energy: -50.727 flat angles C4'-P-C4' energy: -41.453 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -30.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -361.656510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.656510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.656510 (E_RNA) where: Base-Base interactions energy: -192.837 where: short stacking energy: -91.781 Base-Backbone interact. energy: -0.935 local terms energy: -167.884120 where: bonds (distance) C4'-P energy: -53.119 bonds (distance) P-C4' energy: -39.657 flat angles C4'-P-C4' energy: -39.703 flat angles P-C4'-P energy: -27.860 tors. eta vs tors. theta energy: -7.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -325.275792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.275792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.275792 (E_RNA) where: Base-Base interactions energy: -165.168 where: short stacking energy: -99.499 Base-Backbone interact. energy: 0.455 local terms energy: -160.562335 where: bonds (distance) C4'-P energy: -44.651 bonds (distance) P-C4' energy: -47.535 flat angles C4'-P-C4' energy: -35.488 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -10.977 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: 9, replica: 7 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -216.185577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.185577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.185577 (E_RNA) where: Base-Base interactions energy: -67.578 where: short stacking energy: -66.828 Base-Backbone interact. energy: -0.515 local terms energy: -148.092725 where: bonds (distance) C4'-P energy: -47.155 bonds (distance) P-C4' energy: -43.454 flat angles C4'-P-C4' energy: -41.153 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: 5.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -217.229382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.229382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.229382 (E_RNA) where: Base-Base interactions energy: -82.905 where: short stacking energy: -77.419 Base-Backbone interact. energy: -0.277 local terms energy: -134.046806 where: bonds (distance) C4'-P energy: -35.203 bonds (distance) P-C4' energy: -34.974 flat angles C4'-P-C4' energy: -44.125 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: 3.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -724.236761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.236761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.236761 (E_RNA) where: Base-Base interactions energy: -480.228 where: short stacking energy: -214.778 Base-Backbone interact. energy: -1.234 local terms energy: -242.774802 where: bonds (distance) C4'-P energy: -48.433 bonds (distance) P-C4' energy: -55.028 flat angles C4'-P-C4' energy: -52.208 flat angles P-C4'-P energy: -33.136 tors. eta vs tors. theta energy: -53.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -686.601958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.601958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.601958 (E_RNA) where: Base-Base interactions energy: -443.071 where: short stacking energy: -241.124 Base-Backbone interact. energy: -0.159 local terms energy: -243.372209 where: bonds (distance) C4'-P energy: -46.309 bonds (distance) P-C4' energy: -43.822 flat angles C4'-P-C4' energy: -49.607 flat angles P-C4'-P energy: -31.465 tors. eta vs tors. theta energy: -72.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -624.893584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.893584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.893584 (E_RNA) where: Base-Base interactions energy: -402.581 where: short stacking energy: -184.331 Base-Backbone interact. energy: -1.009 local terms energy: -221.303793 where: bonds (distance) C4'-P energy: -40.372 bonds (distance) P-C4' energy: -49.839 flat angles C4'-P-C4' energy: -50.870 flat angles P-C4'-P energy: -37.980 tors. eta vs tors. theta energy: -42.243 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: 4 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -612.618757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.618757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.618757 (E_RNA) where: Base-Base interactions energy: -397.111 where: short stacking energy: -173.784 Base-Backbone interact. energy: -0.413 local terms energy: -215.095145 where: bonds (distance) C4'-P energy: -46.741 bonds (distance) P-C4' energy: -53.325 flat angles C4'-P-C4' energy: -44.321 flat angles P-C4'-P energy: -31.639 tors. eta vs tors. theta energy: -39.068 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: 1 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -526.614862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.614862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.614862 (E_RNA) where: Base-Base interactions energy: -338.038 where: short stacking energy: -157.583 Base-Backbone interact. energy: 0.138 local terms energy: -188.714712 where: bonds (distance) C4'-P energy: -39.696 bonds (distance) P-C4' energy: -42.739 flat angles C4'-P-C4' energy: -53.807 flat angles P-C4'-P energy: -26.534 tors. eta vs tors. theta energy: -25.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -390.662416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.662416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.662416 (E_RNA) where: Base-Base interactions energy: -214.549 where: short stacking energy: -121.343 Base-Backbone interact. energy: 0.754 local terms energy: -176.867578 where: bonds (distance) C4'-P energy: -39.747 bonds (distance) P-C4' energy: -45.574 flat angles C4'-P-C4' energy: -47.303 flat angles P-C4'-P energy: -25.666 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: 7, replica: 6 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -333.903546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.903546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.903546 (E_RNA) where: Base-Base interactions energy: -166.856 where: short stacking energy: -101.917 Base-Backbone interact. energy: -2.268 local terms energy: -164.779538 where: bonds (distance) C4'-P energy: -50.779 bonds (distance) P-C4' energy: -42.718 flat angles C4'-P-C4' energy: -35.221 flat angles P-C4'-P energy: -27.510 tors. eta vs tors. theta energy: -8.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -278.580767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.580767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.580767 (E_RNA) where: Base-Base interactions energy: -132.385 where: short stacking energy: -87.091 Base-Backbone interact. energy: -0.738 local terms energy: -145.458062 where: bonds (distance) C4'-P energy: -48.711 bonds (distance) P-C4' energy: -43.119 flat angles C4'-P-C4' energy: -37.431 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: 0.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -252.890644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.890644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.890644 (E_RNA) where: Base-Base interactions energy: -99.970 where: short stacking energy: -70.483 Base-Backbone interact. energy: -2.067 local terms energy: -150.853768 where: bonds (distance) C4'-P energy: -47.316 bonds (distance) P-C4' energy: -45.901 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -29.603 tors. eta vs tors. theta energy: 4.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -225.181422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.181422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.181422 (E_RNA) where: Base-Base interactions energy: -87.628 where: short stacking energy: -84.369 Base-Backbone interact. energy: 1.015 local terms energy: -138.568729 where: bonds (distance) C4'-P energy: -40.997 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: 2.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -735.801433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.801433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.801433 (E_RNA) where: Base-Base interactions energy: -487.849 where: short stacking energy: -225.056 Base-Backbone interact. energy: 3.877 local terms energy: -251.829572 where: bonds (distance) C4'-P energy: -52.952 bonds (distance) P-C4' energy: -55.756 flat angles C4'-P-C4' energy: -52.897 flat angles P-C4'-P energy: -30.708 tors. eta vs tors. theta energy: -59.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -675.904932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.904932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.904932 (E_RNA) where: Base-Base interactions energy: -433.478 where: short stacking energy: -211.528 Base-Backbone interact. energy: 0.111 local terms energy: -242.537147 where: bonds (distance) C4'-P energy: -42.287 bonds (distance) P-C4' energy: -48.259 flat angles C4'-P-C4' energy: -56.143 flat angles P-C4'-P energy: -31.270 tors. eta vs tors. theta energy: -64.578 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: 3, replica: 5 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -627.809784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.809784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.809784 (E_RNA) where: Base-Base interactions energy: -404.551 where: short stacking energy: -197.925 Base-Backbone interact. energy: -0.346 local terms energy: -222.913028 where: bonds (distance) C4'-P energy: -45.047 bonds (distance) P-C4' energy: -48.517 flat angles C4'-P-C4' energy: -42.780 flat angles P-C4'-P energy: -27.443 tors. eta vs tors. theta energy: -59.127 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: 4, replica: 4 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -591.504648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.504648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.504648 (E_RNA) where: Base-Base interactions energy: -365.504 where: short stacking energy: -184.243 Base-Backbone interact. energy: -4.122 local terms energy: -221.878481 where: bonds (distance) C4'-P energy: -40.643 bonds (distance) P-C4' energy: -46.786 flat angles C4'-P-C4' energy: -50.782 flat angles P-C4'-P energy: -37.220 tors. eta vs tors. theta energy: -46.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -519.063812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.063812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.063812 (E_RNA) where: Base-Base interactions energy: -292.852 where: short stacking energy: -165.039 Base-Backbone interact. energy: -2.707 local terms energy: -223.504742 where: bonds (distance) C4'-P energy: -45.772 bonds (distance) P-C4' energy: -49.037 flat angles C4'-P-C4' energy: -45.985 flat angles P-C4'-P energy: -32.073 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: 6, replica: 8 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -391.719710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.719710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.719710 (E_RNA) where: Base-Base interactions energy: -224.516 where: short stacking energy: -130.141 Base-Backbone interact. energy: 0.829 local terms energy: -168.032953 where: bonds (distance) C4'-P energy: -42.474 bonds (distance) P-C4' energy: -46.431 flat angles C4'-P-C4' energy: -47.866 flat angles P-C4'-P energy: -9.100 tors. eta vs tors. theta energy: -22.163 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: 6 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -317.133270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.133270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.133270 (E_RNA) where: Base-Base interactions energy: -142.928 where: short stacking energy: -98.259 Base-Backbone interact. energy: -0.645 local terms energy: -173.560900 where: bonds (distance) C4'-P energy: -43.408 bonds (distance) P-C4' energy: -46.406 flat angles C4'-P-C4' energy: -45.265 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -13.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -300.114061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.114061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.114061 (E_RNA) where: Base-Base interactions energy: -154.879 where: short stacking energy: -82.024 Base-Backbone interact. energy: 2.223 local terms energy: -147.458827 where: bonds (distance) C4'-P energy: -43.691 bonds (distance) P-C4' energy: -42.735 flat angles C4'-P-C4' energy: -37.220 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -8.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -205.131932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.131932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.131932 (E_RNA) where: Base-Base interactions energy: -68.032 where: short stacking energy: -52.052 Base-Backbone interact. energy: -0.487 local terms energy: -136.613266 where: bonds (distance) C4'-P energy: -48.370 bonds (distance) P-C4' energy: -39.030 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -1.366 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: 10, replica: 7 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -206.476082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.476082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.476082 (E_RNA) where: Base-Base interactions energy: -61.477 where: short stacking energy: -45.358 Base-Backbone interact. energy: -1.525 local terms energy: -143.474226 where: bonds (distance) C4'-P energy: -34.702 bonds (distance) P-C4' energy: -46.827 flat angles C4'-P-C4' energy: -37.174 flat angles P-C4'-P energy: -29.349 tors. eta vs tors. theta energy: 4.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -734.980834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.980834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.980834 (E_RNA) where: Base-Base interactions energy: -487.543 where: short stacking energy: -226.714 Base-Backbone interact. energy: -2.807 local terms energy: -244.630644 where: bonds (distance) C4'-P energy: -49.024 bonds (distance) P-C4' energy: -45.473 flat angles C4'-P-C4' energy: -57.280 flat angles P-C4'-P energy: -29.875 tors. eta vs tors. theta energy: -62.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -683.597492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.597492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.597492 (E_RNA) where: Base-Base interactions energy: -428.583 where: short stacking energy: -200.590 Base-Backbone interact. energy: -1.021 local terms energy: -253.993122 where: bonds (distance) C4'-P energy: -56.131 bonds (distance) P-C4' energy: -48.031 flat angles C4'-P-C4' energy: -53.628 flat angles P-C4'-P energy: -35.158 tors. eta vs tors. theta energy: -61.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -617.875889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.875889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.875889 (E_RNA) where: Base-Base interactions energy: -404.291 where: short stacking energy: -179.647 Base-Backbone interact. energy: -0.967 local terms energy: -212.618333 where: bonds (distance) C4'-P energy: -36.296 bonds (distance) P-C4' energy: -45.366 flat angles C4'-P-C4' energy: -49.566 flat angles P-C4'-P energy: -35.570 tors. eta vs tors. theta energy: -45.821 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: 4, replica: 5 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -568.530149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.530149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.530149 (E_RNA) where: Base-Base interactions energy: -349.505 where: short stacking energy: -175.421 Base-Backbone interact. energy: -1.273 local terms energy: -217.752979 where: bonds (distance) C4'-P energy: -40.449 bonds (distance) P-C4' energy: -46.194 flat angles C4'-P-C4' energy: -49.698 flat angles P-C4'-P energy: -30.947 tors. eta vs tors. theta energy: -50.465 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: 5, replica: 1 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -563.218796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.218796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.218796 (E_RNA) where: Base-Base interactions energy: -348.464 where: short stacking energy: -172.606 Base-Backbone interact. energy: -0.410 local terms energy: -214.345187 where: bonds (distance) C4'-P energy: -40.700 bonds (distance) P-C4' energy: -50.861 flat angles C4'-P-C4' energy: -42.252 flat angles P-C4'-P energy: -36.009 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: 6, replica: 8 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -407.607263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.607263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.607263 (E_RNA) where: Base-Base interactions energy: -230.826 where: short stacking energy: -131.138 Base-Backbone interact. energy: -0.422 local terms energy: -176.360046 where: bonds (distance) C4'-P energy: -41.093 bonds (distance) P-C4' energy: -47.528 flat angles C4'-P-C4' energy: -39.153 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -23.081 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: 6 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -306.945761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.945761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.945761 (E_RNA) where: Base-Base interactions energy: -135.113 where: short stacking energy: -93.566 Base-Backbone interact. energy: -0.792 local terms energy: -171.040135 where: bonds (distance) C4'-P energy: -37.450 bonds (distance) P-C4' energy: -40.540 flat angles C4'-P-C4' energy: -50.600 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -20.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -303.020992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.020992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.020992 (E_RNA) where: Base-Base interactions energy: -156.092 where: short stacking energy: -65.586 Base-Backbone interact. energy: 0.160 local terms energy: -147.089713 where: bonds (distance) C4'-P energy: -39.410 bonds (distance) P-C4' energy: -45.485 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -2.817 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: 7 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -232.953096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.953096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.953096 (E_RNA) where: Base-Base interactions energy: -93.059 where: short stacking energy: -64.594 Base-Backbone interact. energy: 0.151 local terms energy: -140.045427 where: bonds (distance) C4'-P energy: -45.880 bonds (distance) P-C4' energy: -42.925 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -28.368 tors. eta vs tors. theta energy: 8.794 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: 10, replica: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -214.669143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.669143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.669143 (E_RNA) where: Base-Base interactions energy: -80.755 where: short stacking energy: -66.976 Base-Backbone interact. energy: -0.615 local terms energy: -133.298879 where: bonds (distance) C4'-P energy: -41.413 bonds (distance) P-C4' energy: -35.959 flat angles C4'-P-C4' energy: -40.019 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: 5.375 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: 3 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -740.250384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.250384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.250384 (E_RNA) where: Base-Base interactions energy: -471.951 where: short stacking energy: -224.701 Base-Backbone interact. energy: -2.263 local terms energy: -266.036076 where: bonds (distance) C4'-P energy: -54.182 bonds (distance) P-C4' energy: -44.904 flat angles C4'-P-C4' energy: -56.358 flat angles P-C4'-P energy: -43.640 tors. eta vs tors. theta energy: -66.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -683.961096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.961096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.961096 (E_RNA) where: Base-Base interactions energy: -431.746 where: short stacking energy: -222.176 Base-Backbone interact. energy: -0.861 local terms energy: -251.353490 where: bonds (distance) C4'-P energy: -44.282 bonds (distance) P-C4' energy: -52.551 flat angles C4'-P-C4' energy: -58.364 flat angles P-C4'-P energy: -36.037 tors. eta vs tors. theta energy: -60.119 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: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -590.587136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.587136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.587136 (E_RNA) where: Base-Base interactions energy: -371.708 where: short stacking energy: -162.859 Base-Backbone interact. energy: 0.931 local terms energy: -219.810226 where: bonds (distance) C4'-P energy: -42.238 bonds (distance) P-C4' energy: -52.986 flat angles C4'-P-C4' energy: -51.914 flat angles P-C4'-P energy: -29.015 tors. eta vs tors. theta energy: -43.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -556.595164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.595164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.595164 (E_RNA) where: Base-Base interactions energy: -327.757 where: short stacking energy: -171.168 Base-Backbone interact. energy: -1.696 local terms energy: -227.141866 where: bonds (distance) C4'-P energy: -49.722 bonds (distance) P-C4' energy: -42.641 flat angles C4'-P-C4' energy: -53.295 flat angles P-C4'-P energy: -39.625 tors. eta vs tors. theta energy: -41.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -506.232929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.232929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.232929 (E_RNA) where: Base-Base interactions energy: -297.267 where: short stacking energy: -152.448 Base-Backbone interact. energy: -0.458 local terms energy: -208.508102 where: bonds (distance) C4'-P energy: -44.473 bonds (distance) P-C4' energy: -37.784 flat angles C4'-P-C4' energy: -57.024 flat angles P-C4'-P energy: -30.021 tors. eta vs tors. theta energy: -39.206 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: 8 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -401.062560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.062560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.062560 (E_RNA) where: Base-Base interactions energy: -223.062 where: short stacking energy: -104.250 Base-Backbone interact. energy: 5.220 local terms energy: -183.220938 where: bonds (distance) C4'-P energy: -50.330 bonds (distance) P-C4' energy: -51.835 flat angles C4'-P-C4' energy: -45.508 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -14.588 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: 7, replica: 6 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -361.716000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.716000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.716000 (E_RNA) where: Base-Base interactions energy: -189.468 where: short stacking energy: -102.251 Base-Backbone interact. energy: -0.176 local terms energy: -172.071719 where: bonds (distance) C4'-P energy: -33.456 bonds (distance) P-C4' energy: -47.441 flat angles C4'-P-C4' energy: -44.989 flat angles P-C4'-P energy: -30.345 tors. eta vs tors. theta energy: -15.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -253.239978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.239978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.239978 (E_RNA) where: Base-Base interactions energy: -102.270 where: short stacking energy: -84.920 Base-Backbone interact. energy: 0.953 local terms energy: -151.922459 where: bonds (distance) C4'-P energy: -43.747 bonds (distance) P-C4' energy: -38.760 flat angles C4'-P-C4' energy: -43.578 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -5.098 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: 9 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -284.642765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.642765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.642765 (E_RNA) where: Base-Base interactions energy: -135.495 where: short stacking energy: -85.841 Base-Backbone interact. energy: -0.843 local terms energy: -148.304495 where: bonds (distance) C4'-P energy: -45.278 bonds (distance) P-C4' energy: -41.287 flat angles C4'-P-C4' energy: -38.818 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -3.518 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: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -228.930527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.930527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.930527 (E_RNA) where: Base-Base interactions energy: -83.535 where: short stacking energy: -80.888 Base-Backbone interact. energy: 0.054 local terms energy: -145.449181 where: bonds (distance) C4'-P energy: -38.518 bonds (distance) P-C4' energy: -44.695 flat angles C4'-P-C4' energy: -36.979 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -11.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -777.449775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.449775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.449775 (E_RNA) where: Base-Base interactions energy: -513.093 where: short stacking energy: -239.816 Base-Backbone interact. energy: -1.213 local terms energy: -263.143242 where: bonds (distance) C4'-P energy: -51.428 bonds (distance) P-C4' energy: -48.652 flat angles C4'-P-C4' energy: -60.260 flat angles P-C4'-P energy: -35.432 tors. eta vs tors. theta energy: -67.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -684.655577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.655577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.655577 (E_RNA) where: Base-Base interactions energy: -427.962 where: short stacking energy: -204.111 Base-Backbone interact. energy: -1.154 local terms energy: -255.539904 where: bonds (distance) C4'-P energy: -51.524 bonds (distance) P-C4' energy: -53.357 flat angles C4'-P-C4' energy: -60.015 flat angles P-C4'-P energy: -29.557 tors. eta vs tors. theta energy: -61.086 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: 1 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -640.265882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.265882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.265882 (E_RNA) where: Base-Base interactions energy: -414.205 where: short stacking energy: -199.966 Base-Backbone interact. energy: -0.577 local terms energy: -225.483194 where: bonds (distance) C4'-P energy: -48.266 bonds (distance) P-C4' energy: -46.203 flat angles C4'-P-C4' energy: -49.541 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -55.569 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: 4 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -563.733653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.733653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.733653 (E_RNA) where: Base-Base interactions energy: -343.193 where: short stacking energy: -156.795 Base-Backbone interact. energy: -0.913 local terms energy: -219.627932 where: bonds (distance) C4'-P energy: -51.906 bonds (distance) P-C4' energy: -51.501 flat angles C4'-P-C4' energy: -51.187 flat angles P-C4'-P energy: -29.677 tors. eta vs tors. theta energy: -35.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -495.202743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.202743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.202743 (E_RNA) where: Base-Base interactions energy: -272.675 where: short stacking energy: -150.840 Base-Backbone interact. energy: -0.782 local terms energy: -221.745067 where: bonds (distance) C4'-P energy: -50.553 bonds (distance) P-C4' energy: -52.387 flat angles C4'-P-C4' energy: -48.084 flat angles P-C4'-P energy: -32.278 tors. eta vs tors. theta energy: -38.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -381.793006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.793006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.793006 (E_RNA) where: Base-Base interactions energy: -203.289 where: short stacking energy: -119.624 Base-Backbone interact. energy: 0.326 local terms energy: -178.829493 where: bonds (distance) C4'-P energy: -37.776 bonds (distance) P-C4' energy: -47.442 flat angles C4'-P-C4' energy: -43.009 flat angles P-C4'-P energy: -33.055 tors. eta vs tors. theta energy: -17.548 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: 6 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -328.400135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.400135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.400135 (E_RNA) where: Base-Base interactions energy: -173.550 where: short stacking energy: -98.515 Base-Backbone interact. energy: 1.785 local terms energy: -156.635269 where: bonds (distance) C4'-P energy: -45.408 bonds (distance) P-C4' energy: -41.783 flat angles C4'-P-C4' energy: -38.523 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -7.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -296.220158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.220158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.220158 (E_RNA) where: Base-Base interactions energy: -131.571 where: short stacking energy: -83.343 Base-Backbone interact. energy: 0.088 local terms energy: -164.737147 where: bonds (distance) C4'-P energy: -44.826 bonds (distance) P-C4' energy: -49.597 flat angles C4'-P-C4' energy: -44.990 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -12.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -303.702504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.702504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.702504 (E_RNA) where: Base-Base interactions energy: -154.522 where: short stacking energy: -103.600 Base-Backbone interact. energy: 0.933 local terms energy: -150.113339 where: bonds (distance) C4'-P energy: -36.507 bonds (distance) P-C4' energy: -41.783 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -19.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -263.697658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.697658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.697658 (E_RNA) where: Base-Base interactions energy: -121.864 where: short stacking energy: -78.976 Base-Backbone interact. energy: -0.651 local terms energy: -141.182011 where: bonds (distance) C4'-P energy: -41.102 bonds (distance) P-C4' energy: -42.036 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -4.529 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: 1, replica: 3 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -762.532655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.532655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.532655 (E_RNA) where: Base-Base interactions energy: -507.552 where: short stacking energy: -233.740 Base-Backbone interact. energy: -1.065 local terms energy: -253.914994 where: bonds (distance) C4'-P energy: -51.455 bonds (distance) P-C4' energy: -52.511 flat angles C4'-P-C4' energy: -45.437 flat angles P-C4'-P energy: -39.479 tors. eta vs tors. theta energy: -65.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -681.642473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.642473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.642473 (E_RNA) where: Base-Base interactions energy: -431.585 where: short stacking energy: -215.937 Base-Backbone interact. energy: -0.729 local terms energy: -249.328788 where: bonds (distance) C4'-P energy: -50.779 bonds (distance) P-C4' energy: -52.039 flat angles C4'-P-C4' energy: -49.105 flat angles P-C4'-P energy: -37.501 tors. eta vs tors. theta energy: -59.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -655.742109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.742109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.742109 (E_RNA) where: Base-Base interactions energy: -427.813 where: short stacking energy: -210.947 Base-Backbone interact. energy: -0.283 local terms energy: -227.645963 where: bonds (distance) C4'-P energy: -43.216 bonds (distance) P-C4' energy: -49.228 flat angles C4'-P-C4' energy: -48.741 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -61.938 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: 4 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -568.706379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.706379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.706379 (E_RNA) where: Base-Base interactions energy: -358.490 where: short stacking energy: -176.723 Base-Backbone interact. energy: 0.449 local terms energy: -210.664924 where: bonds (distance) C4'-P energy: -43.003 bonds (distance) P-C4' energy: -49.878 flat angles C4'-P-C4' energy: -44.207 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: -46.310 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: 5 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -482.509602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.509602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.509602 (E_RNA) where: Base-Base interactions energy: -292.094 where: short stacking energy: -147.165 Base-Backbone interact. energy: -1.172 local terms energy: -189.243610 where: bonds (distance) C4'-P energy: -47.190 bonds (distance) P-C4' energy: -43.993 flat angles C4'-P-C4' energy: -50.093 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -28.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -436.056591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.056591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.056591 (E_RNA) where: Base-Base interactions energy: -238.676 where: short stacking energy: -146.778 Base-Backbone interact. energy: -0.737 local terms energy: -196.643219 where: bonds (distance) C4'-P energy: -41.857 bonds (distance) P-C4' energy: -50.805 flat angles C4'-P-C4' energy: -42.311 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -40.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -380.091585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.091585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.091585 (E_RNA) where: Base-Base interactions energy: -204.026 where: short stacking energy: -109.546 Base-Backbone interact. energy: -0.123 local terms energy: -175.942625 where: bonds (distance) C4'-P energy: -43.277 bonds (distance) P-C4' energy: -39.746 flat angles C4'-P-C4' energy: -50.061 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -16.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -312.828922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.828922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.828922 (E_RNA) where: Base-Base interactions energy: -145.402 where: short stacking energy: -100.702 Base-Backbone interact. energy: -1.026 local terms energy: -166.400462 where: bonds (distance) C4'-P energy: -40.076 bonds (distance) P-C4' energy: -38.490 flat angles C4'-P-C4' energy: -42.575 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -21.880 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: 7 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -297.392290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.392290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.392290 (E_RNA) where: Base-Base interactions energy: -129.330 where: short stacking energy: -78.550 Base-Backbone interact. energy: 0.088 local terms energy: -168.150079 where: bonds (distance) C4'-P energy: -47.511 bonds (distance) P-C4' energy: -48.230 flat angles C4'-P-C4' energy: -39.681 flat angles P-C4'-P energy: -30.484 tors. eta vs tors. theta energy: -2.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -293.906411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.906411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.906411 (E_RNA) where: Base-Base interactions energy: -153.942 where: short stacking energy: -92.092 Base-Backbone interact. energy: 0.013 local terms energy: -139.977419 where: bonds (distance) C4'-P energy: -38.359 bonds (distance) P-C4' energy: -46.480 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -5.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -716.553065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.553065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.553065 (E_RNA) where: Base-Base interactions energy: -470.711 where: short stacking energy: -221.801 Base-Backbone interact. energy: -2.514 local terms energy: -243.328063 where: bonds (distance) C4'-P energy: -46.889 bonds (distance) P-C4' energy: -58.093 flat angles C4'-P-C4' energy: -49.246 flat angles P-C4'-P energy: -30.162 tors. eta vs tors. theta energy: -58.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -677.903894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.903894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.903894 (E_RNA) where: Base-Base interactions energy: -419.720 where: short stacking energy: -228.414 Base-Backbone interact. energy: 0.275 local terms energy: -258.458094 where: bonds (distance) C4'-P energy: -46.311 bonds (distance) P-C4' energy: -54.333 flat angles C4'-P-C4' energy: -57.143 flat angles P-C4'-P energy: -35.231 tors. eta vs tors. theta energy: -65.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -684.196486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.196486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.196486 (E_RNA) where: Base-Base interactions energy: -444.387 where: short stacking energy: -219.090 Base-Backbone interact. energy: -0.479 local terms energy: -239.330339 where: bonds (distance) C4'-P energy: -43.244 bonds (distance) P-C4' energy: -43.831 flat angles C4'-P-C4' energy: -51.599 flat angles P-C4'-P energy: -28.983 tors. eta vs tors. theta energy: -71.674 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: 4 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -585.878536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.878536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.878536 (E_RNA) where: Base-Base interactions energy: -363.517 where: short stacking energy: -170.218 Base-Backbone interact. energy: -0.647 local terms energy: -221.714825 where: bonds (distance) C4'-P energy: -50.309 bonds (distance) P-C4' energy: -50.526 flat angles C4'-P-C4' energy: -48.213 flat angles P-C4'-P energy: -34.415 tors. eta vs tors. theta energy: -38.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -491.012914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.012914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.012914 (E_RNA) where: Base-Base interactions energy: -288.055 where: short stacking energy: -146.225 Base-Backbone interact. energy: 0.060 local terms energy: -203.017947 where: bonds (distance) C4'-P energy: -39.687 bonds (distance) P-C4' energy: -50.621 flat angles C4'-P-C4' energy: -46.381 flat angles P-C4'-P energy: -30.503 tors. eta vs tors. theta energy: -35.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -365.721635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.721635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.721635 (E_RNA) where: Base-Base interactions energy: -211.644 where: short stacking energy: -95.120 Base-Backbone interact. energy: -0.748 local terms energy: -153.330094 where: bonds (distance) C4'-P energy: -36.220 bonds (distance) P-C4' energy: -43.287 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -31.570 tors. eta vs tors. theta energy: -9.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -320.766690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.766690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.766690 (E_RNA) where: Base-Base interactions energy: -168.266 where: short stacking energy: -95.669 Base-Backbone interact. energy: -0.877 local terms energy: -151.623954 where: bonds (distance) C4'-P energy: -37.841 bonds (distance) P-C4' energy: -40.956 flat angles C4'-P-C4' energy: -41.643 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -6.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -385.870091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.870091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.870091 (E_RNA) where: Base-Base interactions energy: -202.584 where: short stacking energy: -91.497 Base-Backbone interact. energy: -1.391 local terms energy: -181.895767 where: bonds (distance) C4'-P energy: -41.490 bonds (distance) P-C4' energy: -49.336 flat angles C4'-P-C4' energy: -46.630 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -18.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -306.891007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.891007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.891007 (E_RNA) where: Base-Base interactions energy: -154.399 where: short stacking energy: -82.988 Base-Backbone interact. energy: 1.060 local terms energy: -153.552880 where: bonds (distance) C4'-P energy: -37.460 bonds (distance) P-C4' energy: -44.152 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -31.203 tors. eta vs tors. theta energy: -13.610 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: 7 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -276.087891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.087891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.087891 (E_RNA) where: Base-Base interactions energy: -134.401 where: short stacking energy: -79.263 Base-Backbone interact. energy: 0.553 local terms energy: -142.240264 where: bonds (distance) C4'-P energy: -38.480 bonds (distance) P-C4' energy: -42.341 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -4.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -697.971099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.971099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.971099 (E_RNA) where: Base-Base interactions energy: -462.378 where: short stacking energy: -214.429 Base-Backbone interact. energy: -0.668 local terms energy: -234.924999 where: bonds (distance) C4'-P energy: -42.728 bonds (distance) P-C4' energy: -53.659 flat angles C4'-P-C4' energy: -52.180 flat angles P-C4'-P energy: -31.662 tors. eta vs tors. theta energy: -54.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -703.179361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.179361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.179361 (E_RNA) where: Base-Base interactions energy: -451.235 where: short stacking energy: -222.275 Base-Backbone interact. energy: -0.618 local terms energy: -251.325855 where: bonds (distance) C4'-P energy: -49.885 bonds (distance) P-C4' energy: -49.369 flat angles C4'-P-C4' energy: -56.422 flat angles P-C4'-P energy: -33.494 tors. eta vs tors. theta energy: -62.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -651.242630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.242630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.242630 (E_RNA) where: Base-Base interactions energy: -426.579 where: short stacking energy: -212.466 Base-Backbone interact. energy: -0.153 local terms energy: -224.510544 where: bonds (distance) C4'-P energy: -41.173 bonds (distance) P-C4' energy: -56.101 flat angles C4'-P-C4' energy: -43.127 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -58.185 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: 4, replica: 5 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -543.042213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.042213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.042213 (E_RNA) where: Base-Base interactions energy: -330.547 where: short stacking energy: -163.310 Base-Backbone interact. energy: 2.164 local terms energy: -214.659105 where: bonds (distance) C4'-P energy: -47.700 bonds (distance) P-C4' energy: -48.137 flat angles C4'-P-C4' energy: -50.051 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -44.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -565.096247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.096247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.096247 (E_RNA) where: Base-Base interactions energy: -351.692 where: short stacking energy: -163.073 Base-Backbone interact. energy: -1.699 local terms energy: -211.705587 where: bonds (distance) C4'-P energy: -41.985 bonds (distance) P-C4' energy: -48.096 flat angles C4'-P-C4' energy: -51.823 flat angles P-C4'-P energy: -33.080 tors. eta vs tors. theta energy: -36.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -380.034293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.034293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.034293 (E_RNA) where: Base-Base interactions energy: -216.076 where: short stacking energy: -106.244 Base-Backbone interact. energy: -0.995 local terms energy: -162.963557 where: bonds (distance) C4'-P energy: -34.118 bonds (distance) P-C4' energy: -58.959 flat angles C4'-P-C4' energy: -41.149 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -10.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -335.259713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.259713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.259713 (E_RNA) where: Base-Base interactions energy: -158.355 where: short stacking energy: -100.404 Base-Backbone interact. energy: -0.842 local terms energy: -176.062531 where: bonds (distance) C4'-P energy: -50.068 bonds (distance) P-C4' energy: -43.580 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -27.453 tors. eta vs tors. theta energy: -23.171 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: 6 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -319.476271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.476271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.476271 (E_RNA) where: Base-Base interactions energy: -167.118 where: short stacking energy: -91.648 Base-Backbone interact. energy: 3.881 local terms energy: -156.238882 where: bonds (distance) C4'-P energy: -39.949 bonds (distance) P-C4' energy: -40.111 flat angles C4'-P-C4' energy: -40.227 flat angles P-C4'-P energy: -27.103 tors. eta vs tors. theta energy: -8.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -307.484089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.484089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.484089 (E_RNA) where: Base-Base interactions energy: -142.170 where: short stacking energy: -88.288 Base-Backbone interact. energy: -0.053 local terms energy: -165.260573 where: bonds (distance) C4'-P energy: -32.281 bonds (distance) P-C4' energy: -48.265 flat angles C4'-P-C4' energy: -46.735 flat angles P-C4'-P energy: -29.420 tors. eta vs tors. theta energy: -8.560 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: 10, replica: 7 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -284.606179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.606179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.606179 (E_RNA) where: Base-Base interactions energy: -131.898 where: short stacking energy: -81.598 Base-Backbone interact. energy: 0.388 local terms energy: -153.096256 where: bonds (distance) C4'-P energy: -41.784 bonds (distance) P-C4' energy: -49.631 flat angles C4'-P-C4' energy: -43.176 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -0.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -749.713350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.713350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.713350 (E_RNA) where: Base-Base interactions energy: -490.009 where: short stacking energy: -227.402 Base-Backbone interact. energy: -1.182 local terms energy: -258.522431 where: bonds (distance) C4'-P energy: -50.146 bonds (distance) P-C4' energy: -56.299 flat angles C4'-P-C4' energy: -58.472 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -69.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -700.261396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.261396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.261396 (E_RNA) where: Base-Base interactions energy: -473.367 where: short stacking energy: -216.818 Base-Backbone interact. energy: -1.187 local terms energy: -225.706682 where: bonds (distance) C4'-P energy: -42.622 bonds (distance) P-C4' energy: -39.798 flat angles C4'-P-C4' energy: -51.031 flat angles P-C4'-P energy: -34.484 tors. eta vs tors. theta energy: -57.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -668.703044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.703044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.703044 (E_RNA) where: Base-Base interactions energy: -422.339 where: short stacking energy: -218.634 Base-Backbone interact. energy: -0.924 local terms energy: -245.440103 where: bonds (distance) C4'-P energy: -53.506 bonds (distance) P-C4' energy: -52.913 flat angles C4'-P-C4' energy: -41.053 flat angles P-C4'-P energy: -40.119 tors. eta vs tors. theta energy: -57.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -541.409274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.409274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.409274 (E_RNA) where: Base-Base interactions energy: -327.956 where: short stacking energy: -172.551 Base-Backbone interact. energy: 2.470 local terms energy: -215.923275 where: bonds (distance) C4'-P energy: -41.522 bonds (distance) P-C4' energy: -53.410 flat angles C4'-P-C4' energy: -45.518 flat angles P-C4'-P energy: -36.533 tors. eta vs tors. theta energy: -38.941 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: 5, replica: 4 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -558.295720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.295720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.295720 (E_RNA) where: Base-Base interactions energy: -369.354 where: short stacking energy: -170.337 Base-Backbone interact. energy: 0.720 local terms energy: -189.661793 where: bonds (distance) C4'-P energy: -35.633 bonds (distance) P-C4' energy: -48.771 flat angles C4'-P-C4' energy: -50.897 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -36.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -394.823682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.823682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.823682 (E_RNA) where: Base-Base interactions energy: -224.981 where: short stacking energy: -122.777 Base-Backbone interact. energy: 1.914 local terms energy: -171.756758 where: bonds (distance) C4'-P energy: -39.993 bonds (distance) P-C4' energy: -52.644 flat angles C4'-P-C4' energy: -36.749 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -15.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -343.494626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.494626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.494626 (E_RNA) where: Base-Base interactions energy: -185.828 where: short stacking energy: -123.577 Base-Backbone interact. energy: -0.060 local terms energy: -157.606279 where: bonds (distance) C4'-P energy: -44.621 bonds (distance) P-C4' energy: -34.335 flat angles C4'-P-C4' energy: -36.047 flat angles P-C4'-P energy: -29.591 tors. eta vs tors. theta energy: -13.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -293.710293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.710293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.710293 (E_RNA) where: Base-Base interactions energy: -166.157 where: short stacking energy: -102.481 Base-Backbone interact. energy: -1.358 local terms energy: -126.194374 where: bonds (distance) C4'-P energy: -38.635 bonds (distance) P-C4' energy: -36.491 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -4.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -295.055981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.055981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.055981 (E_RNA) where: Base-Base interactions energy: -151.330 where: short stacking energy: -101.964 Base-Backbone interact. energy: 5.641 local terms energy: -149.367586 where: bonds (distance) C4'-P energy: -47.341 bonds (distance) P-C4' energy: -44.231 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -5.520 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: 10, replica: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -278.317986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.317986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.317986 (E_RNA) where: Base-Base interactions energy: -148.625 where: short stacking energy: -83.712 Base-Backbone interact. energy: -0.782 local terms energy: -128.911155 where: bonds (distance) C4'-P energy: -39.464 bonds (distance) P-C4' energy: -39.400 flat angles C4'-P-C4' energy: -24.719 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -10.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -737.508116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.508116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.508116 (E_RNA) where: Base-Base interactions energy: -475.997 where: short stacking energy: -238.849 Base-Backbone interact. energy: -1.184 local terms energy: -260.326538 where: bonds (distance) C4'-P energy: -41.487 bonds (distance) P-C4' energy: -52.773 flat angles C4'-P-C4' energy: -53.207 flat angles P-C4'-P energy: -37.819 tors. eta vs tors. theta energy: -75.040 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: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -684.446863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.446863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.446863 (E_RNA) where: Base-Base interactions energy: -441.180 where: short stacking energy: -217.513 Base-Backbone interact. energy: -0.320 local terms energy: -242.947457 where: bonds (distance) C4'-P energy: -43.810 bonds (distance) P-C4' energy: -50.116 flat angles C4'-P-C4' energy: -56.040 flat angles P-C4'-P energy: -34.933 tors. eta vs tors. theta energy: -58.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -658.776930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.776930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.776930 (E_RNA) where: Base-Base interactions energy: -438.879 where: short stacking energy: -192.497 Base-Backbone interact. energy: -0.577 local terms energy: -219.320639 where: bonds (distance) C4'-P energy: -49.205 bonds (distance) P-C4' energy: -45.692 flat angles C4'-P-C4' energy: -52.265 flat angles P-C4'-P energy: -28.326 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: 4, replica: 4 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -609.596546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.596546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.596546 (E_RNA) where: Base-Base interactions energy: -386.454 where: short stacking energy: -186.776 Base-Backbone interact. energy: -0.564 local terms energy: -222.578458 where: bonds (distance) C4'-P energy: -52.496 bonds (distance) P-C4' energy: -51.094 flat angles C4'-P-C4' energy: -40.581 flat angles P-C4'-P energy: -29.422 tors. eta vs tors. theta energy: -48.986 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: 5 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -533.474801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.474801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.474801 (E_RNA) where: Base-Base interactions energy: -330.623 where: short stacking energy: -182.172 Base-Backbone interact. energy: 0.889 local terms energy: -203.740946 where: bonds (distance) C4'-P energy: -41.219 bonds (distance) P-C4' energy: -39.023 flat angles C4'-P-C4' energy: -46.057 flat angles P-C4'-P energy: -26.963 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: 6, replica: 8 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -388.273663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.273663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.273663 (E_RNA) where: Base-Base interactions energy: -200.166 where: short stacking energy: -121.810 Base-Backbone interact. energy: -0.193 local terms energy: -187.915191 where: bonds (distance) C4'-P energy: -52.873 bonds (distance) P-C4' energy: -44.178 flat angles C4'-P-C4' energy: -43.108 flat angles P-C4'-P energy: -29.883 tors. eta vs tors. theta energy: -17.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -362.782811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.782811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.782811 (E_RNA) where: Base-Base interactions energy: -180.323 where: short stacking energy: -121.362 Base-Backbone interact. energy: -0.493 local terms energy: -181.966404 where: bonds (distance) C4'-P energy: -45.726 bonds (distance) P-C4' energy: -43.239 flat angles C4'-P-C4' energy: -41.579 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -31.882 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: 8, replica: 7 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -310.450357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.450357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.450357 (E_RNA) where: Base-Base interactions energy: -150.089 where: short stacking energy: -104.720 Base-Backbone interact. energy: 0.310 local terms energy: -160.670821 where: bonds (distance) C4'-P energy: -43.351 bonds (distance) P-C4' energy: -40.393 flat angles C4'-P-C4' energy: -44.889 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -10.550 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: 6 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -297.713508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.713508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.713508 (E_RNA) where: Base-Base interactions energy: -160.823 where: short stacking energy: -96.604 Base-Backbone interact. energy: 0.937 local terms energy: -137.827136 where: bonds (distance) C4'-P energy: -38.686 bonds (distance) P-C4' energy: -35.894 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -13.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -278.233386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.233386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.233386 (E_RNA) where: Base-Base interactions energy: -132.597 where: short stacking energy: -61.177 Base-Backbone interact. energy: 0.374 local terms energy: -146.010790 where: bonds (distance) C4'-P energy: -44.199 bonds (distance) P-C4' energy: -43.233 flat angles C4'-P-C4' energy: -45.177 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: 5.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -720.119773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.119773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.119773 (E_RNA) where: Base-Base interactions energy: -464.496 where: short stacking energy: -212.093 Base-Backbone interact. energy: -0.996 local terms energy: -254.627752 where: bonds (distance) C4'-P energy: -50.566 bonds (distance) P-C4' energy: -45.635 flat angles C4'-P-C4' energy: -59.449 flat angles P-C4'-P energy: -34.652 tors. eta vs tors. theta energy: -64.325 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: 2 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -654.618181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.618181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.618181 (E_RNA) where: Base-Base interactions energy: -418.425 where: short stacking energy: -201.931 Base-Backbone interact. energy: -0.438 local terms energy: -235.754527 where: bonds (distance) C4'-P energy: -40.153 bonds (distance) P-C4' energy: -50.794 flat angles C4'-P-C4' energy: -55.269 flat angles P-C4'-P energy: -31.867 tors. eta vs tors. theta energy: -57.671 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: 3, replica: 3 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -675.695725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.695725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.695725 (E_RNA) where: Base-Base interactions energy: -440.160 where: short stacking energy: -205.723 Base-Backbone interact. energy: -2.492 local terms energy: -233.044013 where: bonds (distance) C4'-P energy: -45.331 bonds (distance) P-C4' energy: -43.789 flat angles C4'-P-C4' energy: -52.083 flat angles P-C4'-P energy: -35.317 tors. eta vs tors. theta energy: -56.523 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: 4 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -597.399754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.399754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.399754 (E_RNA) where: Base-Base interactions energy: -391.215 where: short stacking energy: -176.585 Base-Backbone interact. energy: -0.876 local terms energy: -205.308657 where: bonds (distance) C4'-P energy: -40.751 bonds (distance) P-C4' energy: -44.485 flat angles C4'-P-C4' energy: -50.715 flat angles P-C4'-P energy: -27.926 tors. eta vs tors. theta energy: -41.431 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: 5 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -523.263426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.263426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.263426 (E_RNA) where: Base-Base interactions energy: -314.399 where: short stacking energy: -161.705 Base-Backbone interact. energy: 0.294 local terms energy: -209.158413 where: bonds (distance) C4'-P energy: -38.516 bonds (distance) P-C4' energy: -47.793 flat angles C4'-P-C4' energy: -47.980 flat angles P-C4'-P energy: -34.402 tors. eta vs tors. theta energy: -40.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -405.146014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.146014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.146014 (E_RNA) where: Base-Base interactions energy: -222.091 where: short stacking energy: -137.822 Base-Backbone interact. energy: -0.683 local terms energy: -182.372582 where: bonds (distance) C4'-P energy: -39.094 bonds (distance) P-C4' energy: -42.278 flat angles C4'-P-C4' energy: -48.230 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -29.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -359.756074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.756074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.756074 (E_RNA) where: Base-Base interactions energy: -193.708 where: short stacking energy: -111.045 Base-Backbone interact. energy: -0.995 local terms energy: -165.053983 where: bonds (distance) C4'-P energy: -36.856 bonds (distance) P-C4' energy: -43.524 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -23.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -332.150200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.150200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.150200 (E_RNA) where: Base-Base interactions energy: -163.691 where: short stacking energy: -90.665 Base-Backbone interact. energy: 0.017 local terms energy: -168.476092 where: bonds (distance) C4'-P energy: -48.630 bonds (distance) P-C4' energy: -38.799 flat angles C4'-P-C4' energy: -45.869 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -17.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -321.897958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.897958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.897958 (E_RNA) where: Base-Base interactions energy: -166.449 where: short stacking energy: -100.995 Base-Backbone interact. energy: -0.612 local terms energy: -154.837284 where: bonds (distance) C4'-P energy: -38.117 bonds (distance) P-C4' energy: -44.058 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -19.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -266.754011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.754011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.754011 (E_RNA) where: Base-Base interactions energy: -125.020 where: short stacking energy: -74.043 Base-Backbone interact. energy: -0.655 local terms energy: -141.078941 where: bonds (distance) C4'-P energy: -34.366 bonds (distance) P-C4' energy: -44.865 flat angles C4'-P-C4' energy: -38.438 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -3.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -712.225472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.225472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.225472 (E_RNA) where: Base-Base interactions energy: -465.794 where: short stacking energy: -223.241 Base-Backbone interact. energy: -0.351 local terms energy: -246.079898 where: bonds (distance) C4'-P energy: -48.220 bonds (distance) P-C4' energy: -50.423 flat angles C4'-P-C4' energy: -49.851 flat angles P-C4'-P energy: -34.974 tors. eta vs tors. theta energy: -62.611 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: 39 Temperature: 0.950000 Total energy: -656.005897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.005897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.005897 (E_RNA) where: Base-Base interactions energy: -414.394 where: short stacking energy: -215.405 Base-Backbone interact. energy: -1.290 local terms energy: -240.322135 where: bonds (distance) C4'-P energy: -50.621 bonds (distance) P-C4' energy: -49.883 flat angles C4'-P-C4' energy: -51.288 flat angles P-C4'-P energy: -32.076 tors. eta vs tors. theta energy: -56.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -654.886739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.886739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.886739 (E_RNA) where: Base-Base interactions energy: -439.521 where: short stacking energy: -223.914 Base-Backbone interact. energy: 2.393 local terms energy: -217.758538 where: bonds (distance) C4'-P energy: -38.307 bonds (distance) P-C4' energy: -42.279 flat angles C4'-P-C4' energy: -40.580 flat angles P-C4'-P energy: -34.108 tors. eta vs tors. theta energy: -62.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -545.258584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.258584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.258584 (E_RNA) where: Base-Base interactions energy: -326.012 where: short stacking energy: -183.272 Base-Backbone interact. energy: 1.850 local terms energy: -221.096553 where: bonds (distance) C4'-P energy: -44.039 bonds (distance) P-C4' energy: -54.363 flat angles C4'-P-C4' energy: -50.156 flat angles P-C4'-P energy: -21.834 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: 5, replica: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -602.486684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.486684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.486684 (E_RNA) where: Base-Base interactions energy: -396.605 where: short stacking energy: -167.723 Base-Backbone interact. energy: 0.899 local terms energy: -206.780788 where: bonds (distance) C4'-P energy: -42.870 bonds (distance) P-C4' energy: -39.534 flat angles C4'-P-C4' energy: -47.685 flat angles P-C4'-P energy: -30.468 tors. eta vs tors. theta energy: -46.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -389.974495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.974495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.974495 (E_RNA) where: Base-Base interactions energy: -213.769 where: short stacking energy: -121.885 Base-Backbone interact. energy: 3.040 local terms energy: -179.245538 where: bonds (distance) C4'-P energy: -51.618 bonds (distance) P-C4' energy: -41.457 flat angles C4'-P-C4' energy: -36.428 flat angles P-C4'-P energy: -31.642 tors. eta vs tors. theta energy: -18.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -342.614240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.614240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.614240 (E_RNA) where: Base-Base interactions energy: -176.441 where: short stacking energy: -125.798 Base-Backbone interact. energy: -0.569 local terms energy: -165.604011 where: bonds (distance) C4'-P energy: -41.626 bonds (distance) P-C4' energy: -37.569 flat angles C4'-P-C4' energy: -39.979 flat angles P-C4'-P energy: -28.374 tors. eta vs tors. theta energy: -18.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -316.386436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.386436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.386436 (E_RNA) where: Base-Base interactions energy: -158.867 where: short stacking energy: -97.239 Base-Backbone interact. energy: -1.168 local terms energy: -156.351079 where: bonds (distance) C4'-P energy: -35.702 bonds (distance) P-C4' energy: -40.630 flat angles C4'-P-C4' energy: -39.795 flat angles P-C4'-P energy: -28.991 tors. eta vs tors. theta energy: -11.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -307.208479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.208479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.208479 (E_RNA) where: Base-Base interactions energy: -159.070 where: short stacking energy: -85.370 Base-Backbone interact. energy: 0.254 local terms energy: -148.392278 where: bonds (distance) C4'-P energy: -40.843 bonds (distance) P-C4' energy: -38.555 flat angles C4'-P-C4' energy: -41.351 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -7.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -277.607467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.607467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.607467 (E_RNA) where: Base-Base interactions energy: -129.858 where: short stacking energy: -74.566 Base-Backbone interact. energy: -1.262 local terms energy: -146.487430 where: bonds (distance) C4'-P energy: -48.168 bonds (distance) P-C4' energy: -47.021 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: 1.727 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: 1 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -702.072517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.072517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.072517 (E_RNA) where: Base-Base interactions energy: -449.536 where: short stacking energy: -213.908 Base-Backbone interact. energy: 1.056 local terms energy: -253.593301 where: bonds (distance) C4'-P energy: -50.411 bonds (distance) P-C4' energy: -52.751 flat angles C4'-P-C4' energy: -49.745 flat angles P-C4'-P energy: -41.061 tors. eta vs tors. theta energy: -59.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -691.451786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.451786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.451786 (E_RNA) where: Base-Base interactions energy: -437.103 where: short stacking energy: -218.906 Base-Backbone interact. energy: -1.572 local terms energy: -252.777608 where: bonds (distance) C4'-P energy: -44.308 bonds (distance) P-C4' energy: -48.666 flat angles C4'-P-C4' energy: -53.840 flat angles P-C4'-P energy: -39.591 tors. eta vs tors. theta energy: -66.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -672.235438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.235438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.235438 (E_RNA) where: Base-Base interactions energy: -424.542 where: short stacking energy: -201.179 Base-Backbone interact. energy: -1.206 local terms energy: -246.487218 where: bonds (distance) C4'-P energy: -53.456 bonds (distance) P-C4' energy: -45.851 flat angles C4'-P-C4' energy: -57.199 flat angles P-C4'-P energy: -33.991 tors. eta vs tors. theta energy: -55.991 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: 40 Temperature: 1.050000 Total energy: -550.993427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.993427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.993427 (E_RNA) where: Base-Base interactions energy: -342.654 where: short stacking energy: -190.127 Base-Backbone interact. energy: -0.395 local terms energy: -207.943966 where: bonds (distance) C4'-P energy: -34.419 bonds (distance) P-C4' energy: -45.012 flat angles C4'-P-C4' energy: -50.895 flat angles P-C4'-P energy: -32.589 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: 4 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -608.134040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.134040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.134040 (E_RNA) where: Base-Base interactions energy: -389.882 where: short stacking energy: -187.505 Base-Backbone interact. energy: -0.119 local terms energy: -218.133244 where: bonds (distance) C4'-P energy: -45.807 bonds (distance) P-C4' energy: -47.386 flat angles C4'-P-C4' energy: -50.669 flat angles P-C4'-P energy: -35.806 tors. eta vs tors. theta energy: -38.465 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: 6, replica: 8 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -402.847414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.847414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.847414 (E_RNA) where: Base-Base interactions energy: -215.032 where: short stacking energy: -115.736 Base-Backbone interact. energy: -0.743 local terms energy: -187.072474 where: bonds (distance) C4'-P energy: -47.473 bonds (distance) P-C4' energy: -47.806 flat angles C4'-P-C4' energy: -40.891 flat angles P-C4'-P energy: -37.240 tors. eta vs tors. theta energy: -13.661 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: 7 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -336.146861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.146861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.146861 (E_RNA) where: Base-Base interactions energy: -181.101 where: short stacking energy: -125.332 Base-Backbone interact. energy: 3.514 local terms energy: -158.560131 where: bonds (distance) C4'-P energy: -40.012 bonds (distance) P-C4' energy: -44.022 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -33.225 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: 9 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -330.168425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.168425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.168425 (E_RNA) where: Base-Base interactions energy: -172.479 where: short stacking energy: -109.180 Base-Backbone interact. energy: 2.208 local terms energy: -159.897044 where: bonds (distance) C4'-P energy: -38.652 bonds (distance) P-C4' energy: -50.818 flat angles C4'-P-C4' energy: -37.594 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -13.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -314.375313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.375313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.375313 (E_RNA) where: Base-Base interactions energy: -143.281 where: short stacking energy: -86.572 Base-Backbone interact. energy: -0.851 local terms energy: -170.243473 where: bonds (distance) C4'-P energy: -41.644 bonds (distance) P-C4' energy: -47.704 flat angles C4'-P-C4' energy: -36.807 flat angles P-C4'-P energy: -30.054 tors. eta vs tors. theta energy: -14.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -268.269482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.269482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.269482 (E_RNA) where: Base-Base interactions energy: -134.155 where: short stacking energy: -87.154 Base-Backbone interact. energy: 0.987 local terms energy: -135.102237 where: bonds (distance) C4'-P energy: -34.007 bonds (distance) P-C4' energy: -46.597 flat angles C4'-P-C4' energy: -35.930 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -2.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -745.211034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.211034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.211034 (E_RNA) where: Base-Base interactions energy: -482.082 where: short stacking energy: -245.665 Base-Backbone interact. energy: -0.620 local terms energy: -262.508190 where: bonds (distance) C4'-P energy: -54.657 bonds (distance) P-C4' energy: -46.988 flat angles C4'-P-C4' energy: -57.401 flat angles P-C4'-P energy: -35.728 tors. eta vs tors. theta energy: -67.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -701.381871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.381871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.381871 (E_RNA) where: Base-Base interactions energy: -449.382 where: short stacking energy: -230.568 Base-Backbone interact. energy: -0.456 local terms energy: -251.543782 where: bonds (distance) C4'-P energy: -53.022 bonds (distance) P-C4' energy: -48.754 flat angles C4'-P-C4' energy: -53.117 flat angles P-C4'-P energy: -35.015 tors. eta vs tors. theta energy: -61.636 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: 3 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -713.610636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.610636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.610636 (E_RNA) where: Base-Base interactions energy: -458.956 where: short stacking energy: -233.709 Base-Backbone interact. energy: -0.701 local terms energy: -253.953613 where: bonds (distance) C4'-P energy: -52.635 bonds (distance) P-C4' energy: -51.434 flat angles C4'-P-C4' energy: -57.112 flat angles P-C4'-P energy: -32.117 tors. eta vs tors. theta energy: -60.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -644.126895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.126895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.126895 (E_RNA) where: Base-Base interactions energy: -404.331 where: short stacking energy: -200.752 Base-Backbone interact. energy: 1.313 local terms energy: -241.108969 where: bonds (distance) C4'-P energy: -46.026 bonds (distance) P-C4' energy: -47.857 flat angles C4'-P-C4' energy: -55.478 flat angles P-C4'-P energy: -32.997 tors. eta vs tors. theta energy: -58.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -513.965295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.965295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.965295 (E_RNA) where: Base-Base interactions energy: -333.661 where: short stacking energy: -155.251 Base-Backbone interact. energy: -0.021 local terms energy: -180.282485 where: bonds (distance) C4'-P energy: -41.584 bonds (distance) P-C4' energy: -40.486 flat angles C4'-P-C4' energy: -42.046 flat angles P-C4'-P energy: -29.592 tors. eta vs tors. theta energy: -26.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -387.754877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.754877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.754877 (E_RNA) where: Base-Base interactions energy: -202.541 where: short stacking energy: -113.413 Base-Backbone interact. energy: -0.747 local terms energy: -184.466916 where: bonds (distance) C4'-P energy: -48.613 bonds (distance) P-C4' energy: -47.167 flat angles C4'-P-C4' energy: -44.194 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -21.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -331.600680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.600680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.600680 (E_RNA) where: Base-Base interactions energy: -169.989 where: short stacking energy: -96.427 Base-Backbone interact. energy: 0.468 local terms energy: -162.079838 where: bonds (distance) C4'-P energy: -35.183 bonds (distance) P-C4' energy: -39.133 flat angles C4'-P-C4' energy: -49.345 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -14.520 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: 8, replica: 10 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -294.852100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.852100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.852100 (E_RNA) where: Base-Base interactions energy: -119.602 where: short stacking energy: -66.958 Base-Backbone interact. energy: -1.301 local terms energy: -173.948676 where: bonds (distance) C4'-P energy: -46.563 bonds (distance) P-C4' energy: -48.121 flat angles C4'-P-C4' energy: -49.215 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -4.801 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: 9, replica: 9 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -298.957641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.957641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.957641 (E_RNA) where: Base-Base interactions energy: -141.352 where: short stacking energy: -90.557 Base-Backbone interact. energy: 2.458 local terms energy: -160.063666 where: bonds (distance) C4'-P energy: -41.069 bonds (distance) P-C4' energy: -43.699 flat angles C4'-P-C4' energy: -38.007 flat angles P-C4'-P energy: -33.654 tors. eta vs tors. theta energy: -3.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -272.644398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.644398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.644398 (E_RNA) where: Base-Base interactions energy: -118.151 where: short stacking energy: -56.075 Base-Backbone interact. energy: -2.734 local terms energy: -151.759125 where: bonds (distance) C4'-P energy: -41.314 bonds (distance) P-C4' energy: -48.147 flat angles C4'-P-C4' energy: -38.590 flat angles P-C4'-P energy: -27.684 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: 2 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -693.625637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.625637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.625637 (E_RNA) where: Base-Base interactions energy: -432.422 where: short stacking energy: -232.269 Base-Backbone interact. energy: -0.500 local terms energy: -260.703932 where: bonds (distance) C4'-P energy: -46.386 bonds (distance) P-C4' energy: -51.177 flat angles C4'-P-C4' energy: -53.125 flat angles P-C4'-P energy: -46.556 tors. eta vs tors. theta energy: -63.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -700.401336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.401336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.401336 (E_RNA) where: Base-Base interactions energy: -468.954 where: short stacking energy: -213.527 Base-Backbone interact. energy: -0.881 local terms energy: -230.566526 where: bonds (distance) C4'-P energy: -46.558 bonds (distance) P-C4' energy: -40.810 flat angles C4'-P-C4' energy: -51.150 flat angles P-C4'-P energy: -34.619 tors. eta vs tors. theta energy: -57.430 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: 3 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -688.934593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.934593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.934593 (E_RNA) where: Base-Base interactions energy: -464.410 where: short stacking energy: -222.841 Base-Backbone interact. energy: 0.499 local terms energy: -225.024367 where: bonds (distance) C4'-P energy: -43.257 bonds (distance) P-C4' energy: -40.170 flat angles C4'-P-C4' energy: -47.266 flat angles P-C4'-P energy: -29.711 tors. eta vs tors. theta energy: -64.619 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: 4 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -641.737720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.737720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.737720 (E_RNA) where: Base-Base interactions energy: -415.761 where: short stacking energy: -180.334 Base-Backbone interact. energy: -1.353 local terms energy: -224.623347 where: bonds (distance) C4'-P energy: -49.433 bonds (distance) P-C4' energy: -43.423 flat angles C4'-P-C4' energy: -47.140 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -58.234 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: 5 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -487.313610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.313610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.313610 (E_RNA) where: Base-Base interactions energy: -274.129 where: short stacking energy: -147.690 Base-Backbone interact. energy: 1.896 local terms energy: -215.080727 where: bonds (distance) C4'-P energy: -42.415 bonds (distance) P-C4' energy: -55.833 flat angles C4'-P-C4' energy: -46.446 flat angles P-C4'-P energy: -42.486 tors. eta vs tors. theta energy: -27.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -433.551598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.551598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.551598 (E_RNA) where: Base-Base interactions energy: -252.711 where: short stacking energy: -124.838 Base-Backbone interact. energy: 3.193 local terms energy: -184.033353 where: bonds (distance) C4'-P energy: -38.917 bonds (distance) P-C4' energy: -50.277 flat angles C4'-P-C4' energy: -49.269 flat angles P-C4'-P energy: -27.572 tors. eta vs tors. theta energy: -17.999 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: 7 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -365.396484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.396484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.396484 (E_RNA) where: Base-Base interactions energy: -183.343 where: short stacking energy: -110.903 Base-Backbone interact. energy: -0.021 local terms energy: -182.033115 where: bonds (distance) C4'-P energy: -44.277 bonds (distance) P-C4' energy: -49.523 flat angles C4'-P-C4' energy: -42.263 flat angles P-C4'-P energy: -33.200 tors. eta vs tors. theta energy: -12.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -305.648765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.648765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.648765 (E_RNA) where: Base-Base interactions energy: -155.652 where: short stacking energy: -94.648 Base-Backbone interact. energy: 1.003 local terms energy: -151.000075 where: bonds (distance) C4'-P energy: -37.492 bonds (distance) P-C4' energy: -38.295 flat angles C4'-P-C4' energy: -50.608 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -9.325 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: 9, replica: 6 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -284.079648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.079648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.079648 (E_RNA) where: Base-Base interactions energy: -171.025 where: short stacking energy: -97.371 Base-Backbone interact. energy: 7.474 local terms energy: -120.528731 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -38.260 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -0.955 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: 9 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -267.438753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.438753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.438753 (E_RNA) where: Base-Base interactions energy: -138.231 where: short stacking energy: -70.359 Base-Backbone interact. energy: 0.489 local terms energy: -129.696476 where: bonds (distance) C4'-P energy: -42.036 bonds (distance) P-C4' energy: -48.087 flat angles C4'-P-C4' energy: -35.215 flat angles P-C4'-P energy: -11.506 tors. eta vs tors. theta energy: 7.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -710.165234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.165234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.165234 (E_RNA) where: Base-Base interactions energy: -448.962 where: short stacking energy: -242.115 Base-Backbone interact. energy: -2.702 local terms energy: -258.501279 where: bonds (distance) C4'-P energy: -46.277 bonds (distance) P-C4' energy: -49.655 flat angles C4'-P-C4' energy: -52.201 flat angles P-C4'-P energy: -42.780 tors. eta vs tors. theta energy: -67.589 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: 1 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -700.191909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.191909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.191909 (E_RNA) where: Base-Base interactions energy: -447.459 where: short stacking energy: -214.114 Base-Backbone interact. energy: -0.487 local terms energy: -252.246144 where: bonds (distance) C4'-P energy: -51.352 bonds (distance) P-C4' energy: -48.882 flat angles C4'-P-C4' energy: -51.682 flat angles P-C4'-P energy: -35.922 tors. eta vs tors. theta energy: -64.408 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: 3 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -682.579849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.579849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.579849 (E_RNA) where: Base-Base interactions energy: -451.288 where: short stacking energy: -213.627 Base-Backbone interact. energy: 2.377 local terms energy: -233.669320 where: bonds (distance) C4'-P energy: -47.380 bonds (distance) P-C4' energy: -41.695 flat angles C4'-P-C4' energy: -54.413 flat angles P-C4'-P energy: -32.202 tors. eta vs tors. theta energy: -57.979 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: 4, replica: 4 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -638.689728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.689728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.689728 (E_RNA) where: Base-Base interactions energy: -403.843 where: short stacking energy: -196.097 Base-Backbone interact. energy: -0.163 local terms energy: -234.683883 where: bonds (distance) C4'-P energy: -43.207 bonds (distance) P-C4' energy: -51.241 flat angles C4'-P-C4' energy: -47.301 flat angles P-C4'-P energy: -39.773 tors. eta vs tors. theta energy: -53.163 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: 5 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -484.898403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.898403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.898403 (E_RNA) where: Base-Base interactions energy: -304.257 where: short stacking energy: -155.071 Base-Backbone interact. energy: -0.820 local terms energy: -179.821155 where: bonds (distance) C4'-P energy: -43.087 bonds (distance) P-C4' energy: -38.173 flat angles C4'-P-C4' energy: -50.577 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -31.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -434.349631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.349631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.349631 (E_RNA) where: Base-Base interactions energy: -264.736 where: short stacking energy: -131.304 Base-Backbone interact. energy: 0.794 local terms energy: -170.407744 where: bonds (distance) C4'-P energy: -41.657 bonds (distance) P-C4' energy: -46.617 flat angles C4'-P-C4' energy: -41.319 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -15.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -332.076634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.076634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.076634 (E_RNA) where: Base-Base interactions energy: -170.946 where: short stacking energy: -114.874 Base-Backbone interact. energy: 0.626 local terms energy: -161.756375 where: bonds (distance) C4'-P energy: -39.487 bonds (distance) P-C4' energy: -40.473 flat angles C4'-P-C4' energy: -43.286 flat angles P-C4'-P energy: -17.998 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: 8, replica: 6 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -337.170379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.170379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.170379 (E_RNA) where: Base-Base interactions energy: -171.820 where: short stacking energy: -109.454 Base-Backbone interact. energy: -0.580 local terms energy: -164.769918 where: bonds (distance) C4'-P energy: -43.799 bonds (distance) P-C4' energy: -46.285 flat angles C4'-P-C4' energy: -43.850 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -5.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -293.818942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.818942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.818942 (E_RNA) where: Base-Base interactions energy: -153.046 where: short stacking energy: -102.506 Base-Backbone interact. energy: -0.203 local terms energy: -140.569529 where: bonds (distance) C4'-P energy: -36.912 bonds (distance) P-C4' energy: -52.302 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -14.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -281.688271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.688271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.688271 (E_RNA) where: Base-Base interactions energy: -158.996 where: short stacking energy: -85.729 Base-Backbone interact. energy: -1.403 local terms energy: -121.288730 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -39.802 flat angles C4'-P-C4' energy: -36.647 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -1.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -696.784756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.784756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.784756 (E_RNA) where: Base-Base interactions energy: -456.402 where: short stacking energy: -227.606 Base-Backbone interact. energy: -0.611 local terms energy: -239.771397 where: bonds (distance) C4'-P energy: -40.375 bonds (distance) P-C4' energy: -52.699 flat angles C4'-P-C4' energy: -50.825 flat angles P-C4'-P energy: -34.865 tors. eta vs tors. theta energy: -61.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -720.549134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.549134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.549134 (E_RNA) where: Base-Base interactions energy: -469.407 where: short stacking energy: -228.451 Base-Backbone interact. energy: -0.340 local terms energy: -250.802794 where: bonds (distance) C4'-P energy: -45.651 bonds (distance) P-C4' energy: -47.101 flat angles C4'-P-C4' energy: -51.524 flat angles P-C4'-P energy: -33.753 tors. eta vs tors. theta energy: -72.774 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: 3 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -671.395749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.395749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.395749 (E_RNA) where: Base-Base interactions energy: -441.247 where: short stacking energy: -195.194 Base-Backbone interact. energy: -0.011 local terms energy: -230.138396 where: bonds (distance) C4'-P energy: -51.183 bonds (distance) P-C4' energy: -51.049 flat angles C4'-P-C4' energy: -46.082 flat angles P-C4'-P energy: -32.566 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -607.725638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.725638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.725638 (E_RNA) where: Base-Base interactions energy: -402.441 where: short stacking energy: -163.042 Base-Backbone interact. energy: 0.695 local terms energy: -205.979635 where: bonds (distance) C4'-P energy: -39.274 bonds (distance) P-C4' energy: -53.412 flat angles C4'-P-C4' energy: -48.232 flat angles P-C4'-P energy: -27.979 tors. eta vs tors. theta energy: -37.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -505.752426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.752426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.752426 (E_RNA) where: Base-Base interactions energy: -317.224 where: short stacking energy: -164.136 Base-Backbone interact. energy: 0.742 local terms energy: -189.270754 where: bonds (distance) C4'-P energy: -32.213 bonds (distance) P-C4' energy: -38.990 flat angles C4'-P-C4' energy: -53.374 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -42.274 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: 8 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -446.596730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.596730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.596730 (E_RNA) where: Base-Base interactions energy: -265.745 where: short stacking energy: -141.570 Base-Backbone interact. energy: -0.617 local terms energy: -180.234598 where: bonds (distance) C4'-P energy: -47.489 bonds (distance) P-C4' energy: -43.256 flat angles C4'-P-C4' energy: -42.130 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -28.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -362.449609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.449609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.449609 (E_RNA) where: Base-Base interactions energy: -181.363 where: short stacking energy: -110.071 Base-Backbone interact. energy: -0.342 local terms energy: -180.744686 where: bonds (distance) C4'-P energy: -35.476 bonds (distance) P-C4' energy: -53.273 flat angles C4'-P-C4' energy: -37.488 flat angles P-C4'-P energy: -35.740 tors. eta vs tors. theta energy: -18.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -332.726461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.726461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.726461 (E_RNA) where: Base-Base interactions energy: -175.977 where: short stacking energy: -101.239 Base-Backbone interact. energy: -1.340 local terms energy: -155.409230 where: bonds (distance) C4'-P energy: -40.825 bonds (distance) P-C4' energy: -38.492 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -29.791 tors. eta vs tors. theta energy: -12.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -303.669273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.669273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.669273 (E_RNA) where: Base-Base interactions energy: -148.526 where: short stacking energy: -95.275 Base-Backbone interact. energy: -0.030 local terms energy: -155.113474 where: bonds (distance) C4'-P energy: -43.087 bonds (distance) P-C4' energy: -44.339 flat angles C4'-P-C4' energy: -38.910 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -2.953 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: 10, replica: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -269.372911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.372911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.372911 (E_RNA) where: Base-Base interactions energy: -137.290 where: short stacking energy: -82.865 Base-Backbone interact. energy: -1.452 local terms energy: -130.630621 where: bonds (distance) C4'-P energy: -33.722 bonds (distance) P-C4' energy: -40.921 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -12.286 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: 2 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -687.881678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.881678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.881678 (E_RNA) where: Base-Base interactions energy: -421.707 where: short stacking energy: -226.676 Base-Backbone interact. energy: -1.064 local terms energy: -265.110662 where: bonds (distance) C4'-P energy: -41.305 bonds (distance) P-C4' energy: -61.038 flat angles C4'-P-C4' energy: -60.796 flat angles P-C4'-P energy: -37.016 tors. eta vs tors. theta energy: -64.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -710.576465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.576465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.576465 (E_RNA) where: Base-Base interactions energy: -462.367 where: short stacking energy: -227.153 Base-Backbone interact. energy: -0.209 local terms energy: -248.000385 where: bonds (distance) C4'-P energy: -42.067 bonds (distance) P-C4' energy: -48.977 flat angles C4'-P-C4' energy: -53.731 flat angles P-C4'-P energy: -32.740 tors. eta vs tors. theta energy: -70.486 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: 3 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -658.971453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.971453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.971453 (E_RNA) where: Base-Base interactions energy: -449.156 where: short stacking energy: -210.387 Base-Backbone interact. energy: 2.428 local terms energy: -212.243182 where: bonds (distance) C4'-P energy: -42.281 bonds (distance) P-C4' energy: -42.864 flat angles C4'-P-C4' energy: -43.688 flat angles P-C4'-P energy: -35.352 tors. eta vs tors. theta energy: -48.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -602.554886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.554886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.554886 (E_RNA) where: Base-Base interactions energy: -392.840 where: short stacking energy: -187.383 Base-Backbone interact. energy: -1.271 local terms energy: -208.443682 where: bonds (distance) C4'-P energy: -36.065 bonds (distance) P-C4' energy: -50.320 flat angles C4'-P-C4' energy: -41.876 flat angles P-C4'-P energy: -30.629 tors. eta vs tors. theta energy: -49.554 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: 45 Temperature: 1.100000 Total energy: -523.854515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.854515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.854515 (E_RNA) where: Base-Base interactions energy: -324.487 where: short stacking energy: -157.535 Base-Backbone interact. energy: -0.945 local terms energy: -198.422741 where: bonds (distance) C4'-P energy: -42.721 bonds (distance) P-C4' energy: -46.808 flat angles C4'-P-C4' energy: -41.101 flat angles P-C4'-P energy: -28.093 tors. eta vs tors. theta energy: -39.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -409.729639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.729639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.729639 (E_RNA) where: Base-Base interactions energy: -238.659 where: short stacking energy: -120.012 Base-Backbone interact. energy: -1.285 local terms energy: -169.785779 where: bonds (distance) C4'-P energy: -49.418 bonds (distance) P-C4' energy: -36.376 flat angles C4'-P-C4' energy: -36.407 flat angles P-C4'-P energy: -28.936 tors. eta vs tors. theta energy: -18.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -378.238243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.238243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.238243 (E_RNA) where: Base-Base interactions energy: -202.000 where: short stacking energy: -126.458 Base-Backbone interact. energy: 1.493 local terms energy: -177.731386 where: bonds (distance) C4'-P energy: -44.048 bonds (distance) P-C4' energy: -40.419 flat angles C4'-P-C4' energy: -46.323 flat angles P-C4'-P energy: -31.093 tors. eta vs tors. theta energy: -15.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -347.471849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.471849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.471849 (E_RNA) where: Base-Base interactions energy: -194.013 where: short stacking energy: -114.168 Base-Backbone interact. energy: -0.898 local terms energy: -152.560437 where: bonds (distance) C4'-P energy: -33.717 bonds (distance) P-C4' energy: -42.503 flat angles C4'-P-C4' energy: -38.671 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -15.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -286.798214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.798214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.798214 (E_RNA) where: Base-Base interactions energy: -143.369 where: short stacking energy: -94.328 Base-Backbone interact. energy: -0.399 local terms energy: -143.030741 where: bonds (distance) C4'-P energy: -32.447 bonds (distance) P-C4' energy: -34.573 flat angles C4'-P-C4' energy: -40.914 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -11.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -277.074174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.074174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.074174 (E_RNA) where: Base-Base interactions energy: -143.691 where: short stacking energy: -86.083 Base-Backbone interact. energy: -0.650 local terms energy: -132.732825 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -35.035 flat angles C4'-P-C4' energy: -43.734 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: 6.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -750.667101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.667101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.667101 (E_RNA) where: Base-Base interactions energy: -487.367 where: short stacking energy: -229.880 Base-Backbone interact. energy: -0.157 local terms energy: -263.142589 where: bonds (distance) C4'-P energy: -45.093 bonds (distance) P-C4' energy: -50.216 flat angles C4'-P-C4' energy: -51.368 flat angles P-C4'-P energy: -46.566 tors. eta vs tors. theta energy: -69.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -677.978547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.978547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.978547 (E_RNA) where: Base-Base interactions energy: -417.395 where: short stacking energy: -214.041 Base-Backbone interact. energy: 6.467 local terms energy: -267.049953 where: bonds (distance) C4'-P energy: -53.838 bonds (distance) P-C4' energy: -55.308 flat angles C4'-P-C4' energy: -47.628 flat angles P-C4'-P energy: -40.224 tors. eta vs tors. theta energy: -70.051 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: 3 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -660.407962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.407962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.407962 (E_RNA) where: Base-Base interactions energy: -425.421 where: short stacking energy: -202.919 Base-Backbone interact. energy: -0.402 local terms energy: -234.585027 where: bonds (distance) C4'-P energy: -41.935 bonds (distance) P-C4' energy: -54.205 flat angles C4'-P-C4' energy: -49.177 flat angles P-C4'-P energy: -35.214 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: 4, replica: 4 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -576.654616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.654616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.654616 (E_RNA) where: Base-Base interactions energy: -357.933 where: short stacking energy: -179.963 Base-Backbone interact. energy: 1.146 local terms energy: -219.868163 where: bonds (distance) C4'-P energy: -47.069 bonds (distance) P-C4' energy: -42.853 flat angles C4'-P-C4' energy: -51.377 flat angles P-C4'-P energy: -34.229 tors. eta vs tors. theta energy: -44.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -564.615707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.615707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.615707 (E_RNA) where: Base-Base interactions energy: -356.031 where: short stacking energy: -175.073 Base-Backbone interact. energy: -0.352 local terms energy: -208.232693 where: bonds (distance) C4'-P energy: -41.401 bonds (distance) P-C4' energy: -46.726 flat angles C4'-P-C4' energy: -44.343 flat angles P-C4'-P energy: -35.142 tors. eta vs tors. theta energy: -40.620 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: 8 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -393.592722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.592722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.592722 (E_RNA) where: Base-Base interactions energy: -214.389 where: short stacking energy: -121.011 Base-Backbone interact. energy: -0.445 local terms energy: -178.758794 where: bonds (distance) C4'-P energy: -44.053 bonds (distance) P-C4' energy: -38.615 flat angles C4'-P-C4' energy: -52.910 flat angles P-C4'-P energy: -28.557 tors. eta vs tors. theta energy: -14.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -383.966236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.966236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.966236 (E_RNA) where: Base-Base interactions energy: -202.391 where: short stacking energy: -103.576 Base-Backbone interact. energy: -0.875 local terms energy: -180.700167 where: bonds (distance) C4'-P energy: -52.686 bonds (distance) P-C4' energy: -41.804 flat angles C4'-P-C4' energy: -44.116 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -22.474 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: 7 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -320.090513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.090513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.090513 (E_RNA) where: Base-Base interactions energy: -158.258 where: short stacking energy: -95.649 Base-Backbone interact. energy: -1.867 local terms energy: -159.965697 where: bonds (distance) C4'-P energy: -45.259 bonds (distance) P-C4' energy: -42.627 flat angles C4'-P-C4' energy: -41.882 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -9.660 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: 10 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -289.019363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.019363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.019363 (E_RNA) where: Base-Base interactions energy: -142.307 where: short stacking energy: -60.734 Base-Backbone interact. energy: -0.423 local terms energy: -146.289332 where: bonds (distance) C4'-P energy: -45.528 bonds (distance) P-C4' energy: -41.287 flat angles C4'-P-C4' energy: -38.926 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: 1.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -261.975863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.975863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.975863 (E_RNA) where: Base-Base interactions energy: -125.795 where: short stacking energy: -70.865 Base-Backbone interact. energy: -0.991 local terms energy: -135.190015 where: bonds (distance) C4'-P energy: -47.414 bonds (distance) P-C4' energy: -38.620 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -27.599 tors. eta vs tors. theta energy: 6.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -764.125103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.125103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.125103 (E_RNA) where: Base-Base interactions energy: -515.182 where: short stacking energy: -253.750 Base-Backbone interact. energy: -2.268 local terms energy: -246.675539 where: bonds (distance) C4'-P energy: -48.739 bonds (distance) P-C4' energy: -46.308 flat angles C4'-P-C4' energy: -51.525 flat angles P-C4'-P energy: -28.270 tors. eta vs tors. theta energy: -71.834 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: 2, replica: 2 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -678.631019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.631019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.631019 (E_RNA) where: Base-Base interactions energy: -435.455 where: short stacking energy: -212.218 Base-Backbone interact. energy: 0.012 local terms energy: -243.187959 where: bonds (distance) C4'-P energy: -45.291 bonds (distance) P-C4' energy: -49.515 flat angles C4'-P-C4' energy: -49.157 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -72.338 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: 3, replica: 3 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -661.880846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.880846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.880846 (E_RNA) where: Base-Base interactions energy: -443.219 where: short stacking energy: -212.751 Base-Backbone interact. energy: 1.440 local terms energy: -220.101812 where: bonds (distance) C4'-P energy: -40.612 bonds (distance) P-C4' energy: -45.357 flat angles C4'-P-C4' energy: -48.670 flat angles P-C4'-P energy: -32.310 tors. eta vs tors. theta energy: -53.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -592.653289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.653289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.653289 (E_RNA) where: Base-Base interactions energy: -378.693 where: short stacking energy: -196.554 Base-Backbone interact. energy: -2.072 local terms energy: -211.887558 where: bonds (distance) C4'-P energy: -46.356 bonds (distance) P-C4' energy: -41.321 flat angles C4'-P-C4' energy: -45.739 flat angles P-C4'-P energy: -34.760 tors. eta vs tors. theta energy: -43.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -556.031339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.031339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.031339 (E_RNA) where: Base-Base interactions energy: -334.437 where: short stacking energy: -179.401 Base-Backbone interact. energy: 0.527 local terms energy: -222.120664 where: bonds (distance) C4'-P energy: -47.367 bonds (distance) P-C4' energy: -39.079 flat angles C4'-P-C4' energy: -51.140 flat angles P-C4'-P energy: -34.245 tors. eta vs tors. theta energy: -50.290 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: 6 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -425.423113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.423113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.423113 (E_RNA) where: Base-Base interactions energy: -237.825 where: short stacking energy: -124.738 Base-Backbone interact. energy: -0.729 local terms energy: -186.868362 where: bonds (distance) C4'-P energy: -48.924 bonds (distance) P-C4' energy: -44.012 flat angles C4'-P-C4' energy: -49.576 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -31.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -352.019366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.019366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.019366 (E_RNA) where: Base-Base interactions energy: -171.819 where: short stacking energy: -89.519 Base-Backbone interact. energy: -0.614 local terms energy: -179.586321 where: bonds (distance) C4'-P energy: -46.692 bonds (distance) P-C4' energy: -41.937 flat angles C4'-P-C4' energy: -42.926 flat angles P-C4'-P energy: -32.578 tors. eta vs tors. theta energy: -15.453 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: 10 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -307.133899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.133899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.133899 (E_RNA) where: Base-Base interactions energy: -161.780 where: short stacking energy: -109.468 Base-Backbone interact. energy: -0.570 local terms energy: -144.784228 where: bonds (distance) C4'-P energy: -36.342 bonds (distance) P-C4' energy: -33.804 flat angles C4'-P-C4' energy: -42.974 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -10.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -304.955717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.955717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.955717 (E_RNA) where: Base-Base interactions energy: -159.384 where: short stacking energy: -115.352 Base-Backbone interact. energy: -0.881 local terms energy: -144.690690 where: bonds (distance) C4'-P energy: -50.705 bonds (distance) P-C4' energy: -36.112 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -9.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -253.845242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.845242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.845242 (E_RNA) where: Base-Base interactions energy: -123.479 where: short stacking energy: -73.494 Base-Backbone interact. energy: 2.907 local terms energy: -133.273420 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -47.848 flat angles C4'-P-C4' energy: -39.977 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: 4.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -774.198505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.198505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.198505 (E_RNA) where: Base-Base interactions energy: -506.161 where: short stacking energy: -252.905 Base-Backbone interact. energy: -0.638 local terms energy: -267.399256 where: bonds (distance) C4'-P energy: -43.087 bonds (distance) P-C4' energy: -53.900 flat angles C4'-P-C4' energy: -54.684 flat angles P-C4'-P energy: -38.696 tors. eta vs tors. theta energy: -77.032 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: 2 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -688.125374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.125374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.125374 (E_RNA) where: Base-Base interactions energy: -422.202 where: short stacking energy: -207.146 Base-Backbone interact. energy: -0.286 local terms energy: -265.636676 where: bonds (distance) C4'-P energy: -51.083 bonds (distance) P-C4' energy: -56.279 flat angles C4'-P-C4' energy: -57.667 flat angles P-C4'-P energy: -37.652 tors. eta vs tors. theta energy: -62.956 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: 3, replica: 3 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -650.755682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.755682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.755682 (E_RNA) where: Base-Base interactions energy: -419.423 where: short stacking energy: -192.987 Base-Backbone interact. energy: -0.608 local terms energy: -230.724280 where: bonds (distance) C4'-P energy: -47.236 bonds (distance) P-C4' energy: -52.505 flat angles C4'-P-C4' energy: -47.840 flat angles P-C4'-P energy: -37.456 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: 4, replica: 4 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -631.353453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.353453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.353453 (E_RNA) where: Base-Base interactions energy: -388.707 where: short stacking energy: -193.147 Base-Backbone interact. energy: 0.939 local terms energy: -243.584878 where: bonds (distance) C4'-P energy: -46.727 bonds (distance) P-C4' energy: -52.199 flat angles C4'-P-C4' energy: -51.853 flat angles P-C4'-P energy: -38.466 tors. eta vs tors. theta energy: -54.339 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: 5, replica: 5 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -542.139243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.139243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.139243 (E_RNA) where: Base-Base interactions energy: -340.904 where: short stacking energy: -170.370 Base-Backbone interact. energy: -0.251 local terms energy: -200.983993 where: bonds (distance) C4'-P energy: -40.483 bonds (distance) P-C4' energy: -48.551 flat angles C4'-P-C4' energy: -47.403 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -44.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -425.364591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.364591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.364591 (E_RNA) where: Base-Base interactions energy: -247.519 where: short stacking energy: -128.563 Base-Backbone interact. energy: -0.042 local terms energy: -177.803279 where: bonds (distance) C4'-P energy: -45.573 bonds (distance) P-C4' energy: -43.072 flat angles C4'-P-C4' energy: -47.500 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: -14.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -321.440213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.440213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.440213 (E_RNA) where: Base-Base interactions energy: -145.742 where: short stacking energy: -95.858 Base-Backbone interact. energy: 2.263 local terms energy: -177.960549 where: bonds (distance) C4'-P energy: -45.694 bonds (distance) P-C4' energy: -51.696 flat angles C4'-P-C4' energy: -38.046 flat angles P-C4'-P energy: -30.270 tors. eta vs tors. theta energy: -12.255 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: 8, replica: 8 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -338.862459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.862459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.862459 (E_RNA) where: Base-Base interactions energy: -192.919 where: short stacking energy: -97.740 Base-Backbone interact. energy: 1.641 local terms energy: -147.584829 where: bonds (distance) C4'-P energy: -41.689 bonds (distance) P-C4' energy: -33.449 flat angles C4'-P-C4' energy: -45.860 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -5.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -304.850126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.850126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.850126 (E_RNA) where: Base-Base interactions energy: -147.279 where: short stacking energy: -99.513 Base-Backbone interact. energy: 0.064 local terms energy: -157.635953 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -35.469 flat angles C4'-P-C4' energy: -50.315 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -20.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -236.969960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.969960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.969960 (E_RNA) where: Base-Base interactions energy: -102.798 where: short stacking energy: -64.718 Base-Backbone interact. energy: 0.616 local terms energy: -134.788002 where: bonds (distance) C4'-P energy: -44.828 bonds (distance) P-C4' energy: -45.375 flat angles C4'-P-C4' energy: -36.407 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: 9.660 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: 1 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -749.934236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.934236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.934236 (E_RNA) where: Base-Base interactions energy: -484.285 where: short stacking energy: -233.815 Base-Backbone interact. energy: -0.544 local terms energy: -265.105280 where: bonds (distance) C4'-P energy: -47.932 bonds (distance) P-C4' energy: -49.694 flat angles C4'-P-C4' energy: -62.488 flat angles P-C4'-P energy: -41.799 tors. eta vs tors. theta energy: -63.192 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: 2, replica: 2 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -689.859584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.859584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.859584 (E_RNA) where: Base-Base interactions energy: -427.548 where: short stacking energy: -202.256 Base-Backbone interact. energy: -2.278 local terms energy: -260.033713 where: bonds (distance) C4'-P energy: -53.064 bonds (distance) P-C4' energy: -48.110 flat angles C4'-P-C4' energy: -55.740 flat angles P-C4'-P energy: -38.733 tors. eta vs tors. theta energy: -64.387 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: 3 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -673.780159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.780159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.780159 (E_RNA) where: Base-Base interactions energy: -455.471 where: short stacking energy: -213.150 Base-Backbone interact. energy: -1.465 local terms energy: -216.844017 where: bonds (distance) C4'-P energy: -41.184 bonds (distance) P-C4' energy: -43.648 flat angles C4'-P-C4' energy: -55.455 flat angles P-C4'-P energy: -29.887 tors. eta vs tors. theta energy: -46.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -599.422789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.422789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.422789 (E_RNA) where: Base-Base interactions energy: -374.783 where: short stacking energy: -208.338 Base-Backbone interact. energy: -0.163 local terms energy: -224.476901 where: bonds (distance) C4'-P energy: -49.237 bonds (distance) P-C4' energy: -37.846 flat angles C4'-P-C4' energy: -54.632 flat angles P-C4'-P energy: -32.663 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -589.036613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.036613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.036613 (E_RNA) where: Base-Base interactions energy: -362.926 where: short stacking energy: -170.952 Base-Backbone interact. energy: -0.054 local terms energy: -226.056558 where: bonds (distance) C4'-P energy: -46.209 bonds (distance) P-C4' energy: -50.302 flat angles C4'-P-C4' energy: -48.895 flat angles P-C4'-P energy: -32.138 tors. eta vs tors. theta energy: -48.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -430.870273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.870273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.870273 (E_RNA) where: Base-Base interactions energy: -229.046 where: short stacking energy: -131.515 Base-Backbone interact. energy: 1.701 local terms energy: -203.524558 where: bonds (distance) C4'-P energy: -43.222 bonds (distance) P-C4' energy: -52.208 flat angles C4'-P-C4' energy: -52.532 flat angles P-C4'-P energy: -31.219 tors. eta vs tors. theta energy: -24.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -310.524067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.524067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.524067 (E_RNA) where: Base-Base interactions energy: -147.666 where: short stacking energy: -90.348 Base-Backbone interact. energy: 1.021 local terms energy: -163.878171 where: bonds (distance) C4'-P energy: -50.260 bonds (distance) P-C4' energy: -43.661 flat angles C4'-P-C4' energy: -38.606 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -14.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -312.844204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.844204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.844204 (E_RNA) where: Base-Base interactions energy: -145.566 where: short stacking energy: -88.214 Base-Backbone interact. energy: -2.433 local terms energy: -164.845555 where: bonds (distance) C4'-P energy: -44.862 bonds (distance) P-C4' energy: -52.902 flat angles C4'-P-C4' energy: -39.014 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -0.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -279.887130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.887130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.887130 (E_RNA) where: Base-Base interactions energy: -120.270 where: short stacking energy: -69.685 Base-Backbone interact. energy: -1.013 local terms energy: -158.603822 where: bonds (distance) C4'-P energy: -43.608 bonds (distance) P-C4' energy: -47.281 flat angles C4'-P-C4' energy: -43.015 flat angles P-C4'-P energy: -28.518 tors. eta vs tors. theta energy: 3.818 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: 10, replica: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -235.506209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.506209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.506209 (E_RNA) where: Base-Base interactions energy: -92.775 where: short stacking energy: -70.218 Base-Backbone interact. energy: -0.648 local terms energy: -142.083058 where: bonds (distance) C4'-P energy: -37.452 bonds (distance) P-C4' energy: -49.746 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: 2.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -686.811727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.811727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.811727 (E_RNA) where: Base-Base interactions energy: -437.060 where: short stacking energy: -215.486 Base-Backbone interact. energy: -1.283 local terms energy: -248.469056 where: bonds (distance) C4'-P energy: -50.236 bonds (distance) P-C4' energy: -42.797 flat angles C4'-P-C4' energy: -56.428 flat angles P-C4'-P energy: -34.052 tors. eta vs tors. theta energy: -64.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -713.876756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.876756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.876756 (E_RNA) where: Base-Base interactions energy: -472.461 where: short stacking energy: -223.803 Base-Backbone interact. energy: -1.848 local terms energy: -239.567211 where: bonds (distance) C4'-P energy: -43.695 bonds (distance) P-C4' energy: -46.007 flat angles C4'-P-C4' energy: -47.182 flat angles P-C4'-P energy: -39.459 tors. eta vs tors. theta energy: -63.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -659.476256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.476256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.476256 (E_RNA) where: Base-Base interactions energy: -423.069 where: short stacking energy: -198.699 Base-Backbone interact. energy: -0.417 local terms energy: -235.989942 where: bonds (distance) C4'-P energy: -46.595 bonds (distance) P-C4' energy: -52.621 flat angles C4'-P-C4' energy: -49.850 flat angles P-C4'-P energy: -35.467 tors. eta vs tors. theta energy: -51.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -589.626002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.626002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.626002 (E_RNA) where: Base-Base interactions energy: -350.936 where: short stacking energy: -181.512 Base-Backbone interact. energy: 1.159 local terms energy: -239.848457 where: bonds (distance) C4'-P energy: -51.471 bonds (distance) P-C4' energy: -51.120 flat angles C4'-P-C4' energy: -50.494 flat angles P-C4'-P energy: -36.642 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: 5, replica: 4 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -574.382086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.382086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.382086 (E_RNA) where: Base-Base interactions energy: -374.990 where: short stacking energy: -173.739 Base-Backbone interact. energy: -0.936 local terms energy: -198.456590 where: bonds (distance) C4'-P energy: -43.467 bonds (distance) P-C4' energy: -41.853 flat angles C4'-P-C4' energy: -47.630 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -39.626 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: 6 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -425.908017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.908017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.908017 (E_RNA) where: Base-Base interactions energy: -236.864 where: short stacking energy: -135.638 Base-Backbone interact. energy: -1.031 local terms energy: -188.013151 where: bonds (distance) C4'-P energy: -41.931 bonds (distance) P-C4' energy: -49.995 flat angles C4'-P-C4' energy: -40.693 flat angles P-C4'-P energy: -32.356 tors. eta vs tors. theta energy: -23.038 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: 8 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -321.269295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.269295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.269295 (E_RNA) where: Base-Base interactions energy: -165.379 where: short stacking energy: -111.657 Base-Backbone interact. energy: -0.217 local terms energy: -155.673544 where: bonds (distance) C4'-P energy: -35.408 bonds (distance) P-C4' energy: -41.702 flat angles C4'-P-C4' energy: -37.563 flat angles P-C4'-P energy: -29.732 tors. eta vs tors. theta energy: -11.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -344.751862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.751862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.751862 (E_RNA) where: Base-Base interactions energy: -176.238 where: short stacking energy: -113.756 Base-Backbone interact. energy: 0.757 local terms energy: -169.271137 where: bonds (distance) C4'-P energy: -29.582 bonds (distance) P-C4' energy: -50.886 flat angles C4'-P-C4' energy: -41.588 flat angles P-C4'-P energy: -28.368 tors. eta vs tors. theta energy: -18.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -302.300886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.300886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.300886 (E_RNA) where: Base-Base interactions energy: -138.386 where: short stacking energy: -86.615 Base-Backbone interact. energy: -0.763 local terms energy: -163.151764 where: bonds (distance) C4'-P energy: -48.658 bonds (distance) P-C4' energy: -46.589 flat angles C4'-P-C4' energy: -41.166 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -7.899 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: 10, replica: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -203.543967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.543967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.543967 (E_RNA) where: Base-Base interactions energy: -82.019 where: short stacking energy: -79.593 Base-Backbone interact. energy: 0.091 local terms energy: -121.616005 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -41.656 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: 4.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -699.267666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.267666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.267666 (E_RNA) where: Base-Base interactions energy: -454.957 where: short stacking energy: -213.093 Base-Backbone interact. energy: 1.445 local terms energy: -245.755973 where: bonds (distance) C4'-P energy: -40.959 bonds (distance) P-C4' energy: -49.778 flat angles C4'-P-C4' energy: -57.776 flat angles P-C4'-P energy: -36.883 tors. eta vs tors. theta energy: -60.359 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: 1 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -728.714483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.714483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.714483 (E_RNA) where: Base-Base interactions energy: -463.470 where: short stacking energy: -224.164 Base-Backbone interact. energy: -0.918 local terms energy: -264.326515 where: bonds (distance) C4'-P energy: -40.780 bonds (distance) P-C4' energy: -53.702 flat angles C4'-P-C4' energy: -55.342 flat angles P-C4'-P energy: -42.140 tors. eta vs tors. theta energy: -72.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -656.513527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.513527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.513527 (E_RNA) where: Base-Base interactions energy: -441.610 where: short stacking energy: -192.298 Base-Backbone interact. energy: -0.855 local terms energy: -214.048309 where: bonds (distance) C4'-P energy: -34.150 bonds (distance) P-C4' energy: -45.308 flat angles C4'-P-C4' energy: -52.948 flat angles P-C4'-P energy: -33.634 tors. eta vs tors. theta energy: -48.009 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: 4 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -583.727161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.727161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.727161 (E_RNA) where: Base-Base interactions energy: -370.566 where: short stacking energy: -180.070 Base-Backbone interact. energy: -1.368 local terms energy: -211.792917 where: bonds (distance) C4'-P energy: -50.109 bonds (distance) P-C4' energy: -43.064 flat angles C4'-P-C4' energy: -44.758 flat angles P-C4'-P energy: -28.739 tors. eta vs tors. theta energy: -45.123 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: 51 Temperature: 1.100000 Total energy: -541.350420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.350420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.350420 (E_RNA) where: Base-Base interactions energy: -337.115 where: short stacking energy: -170.442 Base-Backbone interact. energy: 0.058 local terms energy: -204.293257 where: bonds (distance) C4'-P energy: -42.327 bonds (distance) P-C4' energy: -52.763 flat angles C4'-P-C4' energy: -40.707 flat angles P-C4'-P energy: -28.079 tors. eta vs tors. theta energy: -40.417 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: 6 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -416.614069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.614069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.614069 (E_RNA) where: Base-Base interactions energy: -214.167 where: short stacking energy: -133.200 Base-Backbone interact. energy: -2.848 local terms energy: -199.598634 where: bonds (distance) C4'-P energy: -48.134 bonds (distance) P-C4' energy: -47.753 flat angles C4'-P-C4' energy: -41.233 flat angles P-C4'-P energy: -36.768 tors. eta vs tors. theta energy: -25.712 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: 8 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -379.804795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.804795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.804795 (E_RNA) where: Base-Base interactions energy: -208.548 where: short stacking energy: -107.965 Base-Backbone interact. energy: 1.915 local terms energy: -173.171840 where: bonds (distance) C4'-P energy: -50.908 bonds (distance) P-C4' energy: -35.350 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -40.686 tors. eta vs tors. theta energy: -12.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -337.640467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.640467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.640467 (E_RNA) where: Base-Base interactions energy: -163.021 where: short stacking energy: -79.810 Base-Backbone interact. energy: -1.642 local terms energy: -172.977498 where: bonds (distance) C4'-P energy: -39.560 bonds (distance) P-C4' energy: -46.921 flat angles C4'-P-C4' energy: -43.586 flat angles P-C4'-P energy: -30.073 tors. eta vs tors. theta energy: -12.838 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: 7 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -285.019349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.019349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.019349 (E_RNA) where: Base-Base interactions energy: -141.841 where: short stacking energy: -89.872 Base-Backbone interact. energy: -1.470 local terms energy: -141.707822 where: bonds (distance) C4'-P energy: -36.697 bonds (distance) P-C4' energy: -41.784 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -9.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -218.788685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.788685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.788685 (E_RNA) where: Base-Base interactions energy: -81.128 where: short stacking energy: -75.430 Base-Backbone interact. energy: -0.752 local terms energy: -136.908463 where: bonds (distance) C4'-P energy: -36.528 bonds (distance) P-C4' energy: -39.763 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -2.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -757.615766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.615766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.615766 (E_RNA) where: Base-Base interactions energy: -495.924 where: short stacking energy: -231.223 Base-Backbone interact. energy: -0.787 local terms energy: -260.905390 where: bonds (distance) C4'-P energy: -49.433 bonds (distance) P-C4' energy: -47.191 flat angles C4'-P-C4' energy: -55.299 flat angles P-C4'-P energy: -36.963 tors. eta vs tors. theta energy: -72.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -684.215762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.215762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.215762 (E_RNA) where: Base-Base interactions energy: -452.012 where: short stacking energy: -206.678 Base-Backbone interact. energy: 0.630 local terms energy: -232.833648 where: bonds (distance) C4'-P energy: -43.954 bonds (distance) P-C4' energy: -49.784 flat angles C4'-P-C4' energy: -51.416 flat angles P-C4'-P energy: -31.638 tors. eta vs tors. theta energy: -56.042 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: 3 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -682.393863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.393863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.393863 (E_RNA) where: Base-Base interactions energy: -454.078 where: short stacking energy: -199.059 Base-Backbone interact. energy: 3.289 local terms energy: -231.605010 where: bonds (distance) C4'-P energy: -45.464 bonds (distance) P-C4' energy: -51.638 flat angles C4'-P-C4' energy: -50.415 flat angles P-C4'-P energy: -32.905 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: 4, replica: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -590.365227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.365227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.365227 (E_RNA) where: Base-Base interactions energy: -390.330 where: short stacking energy: -171.350 Base-Backbone interact. energy: -0.451 local terms energy: -199.584824 where: bonds (distance) C4'-P energy: -50.824 bonds (distance) P-C4' energy: -46.462 flat angles C4'-P-C4' energy: -41.720 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -33.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -509.473696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.473696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.473696 (E_RNA) where: Base-Base interactions energy: -298.258 where: short stacking energy: -170.167 Base-Backbone interact. energy: -0.789 local terms energy: -210.427146 where: bonds (distance) C4'-P energy: -35.044 bonds (distance) P-C4' energy: -49.601 flat angles C4'-P-C4' energy: -43.972 flat angles P-C4'-P energy: -30.858 tors. eta vs tors. theta energy: -50.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -416.764245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.764245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.764245 (E_RNA) where: Base-Base interactions energy: -235.951 where: short stacking energy: -124.048 Base-Backbone interact. energy: -0.569 local terms energy: -180.244204 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -51.440 flat angles C4'-P-C4' energy: -52.593 flat angles P-C4'-P energy: -28.403 tors. eta vs tors. theta energy: -18.799 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: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -358.384843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.384843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.384843 (E_RNA) where: Base-Base interactions energy: -198.358 where: short stacking energy: -104.631 Base-Backbone interact. energy: -0.981 local terms energy: -159.045649 where: bonds (distance) C4'-P energy: -36.084 bonds (distance) P-C4' energy: -46.235 flat angles C4'-P-C4' energy: -41.036 flat angles P-C4'-P energy: -27.062 tors. eta vs tors. theta energy: -8.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -337.329455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.329455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.329455 (E_RNA) where: Base-Base interactions energy: -174.326 where: short stacking energy: -90.901 Base-Backbone interact. energy: -0.589 local terms energy: -162.414129 where: bonds (distance) C4'-P energy: -36.385 bonds (distance) P-C4' energy: -51.598 flat angles C4'-P-C4' energy: -37.862 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -9.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -295.739120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.739120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.739120 (E_RNA) where: Base-Base interactions energy: -152.825 where: short stacking energy: -83.567 Base-Backbone interact. energy: 0.873 local terms energy: -143.786583 where: bonds (distance) C4'-P energy: -37.879 bonds (distance) P-C4' energy: -47.548 flat angles C4'-P-C4' energy: -36.668 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -5.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -203.912096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.912096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.912096 (E_RNA) where: Base-Base interactions energy: -78.075 where: short stacking energy: -65.293 Base-Backbone interact. energy: 2.908 local terms energy: -128.744895 where: bonds (distance) C4'-P energy: -32.119 bonds (distance) P-C4' energy: -46.009 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -20.121 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: 1 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -776.919599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.919599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.919599 (E_RNA) where: Base-Base interactions energy: -514.559 where: short stacking energy: -249.531 Base-Backbone interact. energy: -0.233 local terms energy: -262.126942 where: bonds (distance) C4'-P energy: -47.506 bonds (distance) P-C4' energy: -53.042 flat angles C4'-P-C4' energy: -48.904 flat angles P-C4'-P energy: -38.030 tors. eta vs tors. theta energy: -74.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -685.038032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.038032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.038032 (E_RNA) where: Base-Base interactions energy: -430.983 where: short stacking energy: -215.084 Base-Backbone interact. energy: -1.524 local terms energy: -252.530961 where: bonds (distance) C4'-P energy: -46.554 bonds (distance) P-C4' energy: -47.207 flat angles C4'-P-C4' energy: -53.748 flat angles P-C4'-P energy: -43.013 tors. eta vs tors. theta energy: -62.009 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: 3 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -685.871426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.871426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.871426 (E_RNA) where: Base-Base interactions energy: -440.395 where: short stacking energy: -216.499 Base-Backbone interact. energy: -1.299 local terms energy: -244.177974 where: bonds (distance) C4'-P energy: -48.561 bonds (distance) P-C4' energy: -50.385 flat angles C4'-P-C4' energy: -46.966 flat angles P-C4'-P energy: -36.321 tors. eta vs tors. theta energy: -61.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -542.845006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.845006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.845006 (E_RNA) where: Base-Base interactions energy: -318.789 where: short stacking energy: -167.370 Base-Backbone interact. energy: -0.228 local terms energy: -223.828208 where: bonds (distance) C4'-P energy: -45.945 bonds (distance) P-C4' energy: -53.623 flat angles C4'-P-C4' energy: -43.887 flat angles P-C4'-P energy: -32.891 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: 5, replica: 4 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -591.121989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.121989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.121989 (E_RNA) where: Base-Base interactions energy: -387.385 where: short stacking energy: -168.643 Base-Backbone interact. energy: 7.945 local terms energy: -211.681649 where: bonds (distance) C4'-P energy: -47.810 bonds (distance) P-C4' energy: -47.829 flat angles C4'-P-C4' energy: -49.579 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -40.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -435.538235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.538235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.538235 (E_RNA) where: Base-Base interactions energy: -242.205 where: short stacking energy: -139.340 Base-Backbone interact. energy: 5.181 local terms energy: -198.514287 where: bonds (distance) C4'-P energy: -50.840 bonds (distance) P-C4' energy: -48.340 flat angles C4'-P-C4' energy: -40.501 flat angles P-C4'-P energy: -29.182 tors. eta vs tors. theta energy: -29.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -436.017917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.017917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.017917 (E_RNA) where: Base-Base interactions energy: -264.250 where: short stacking energy: -143.554 Base-Backbone interact. energy: -0.743 local terms energy: -171.025014 where: bonds (distance) C4'-P energy: -38.725 bonds (distance) P-C4' energy: -53.129 flat angles C4'-P-C4' energy: -37.999 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -23.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -337.668087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.668087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.668087 (E_RNA) where: Base-Base interactions energy: -167.214 where: short stacking energy: -93.915 Base-Backbone interact. energy: -0.537 local terms energy: -169.917576 where: bonds (distance) C4'-P energy: -50.762 bonds (distance) P-C4' energy: -41.854 flat angles C4'-P-C4' energy: -45.628 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -7.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -299.096339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.096339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.096339 (E_RNA) where: Base-Base interactions energy: -142.810 where: short stacking energy: -105.773 Base-Backbone interact. energy: -0.143 local terms energy: -156.143531 where: bonds (distance) C4'-P energy: -43.767 bonds (distance) P-C4' energy: -33.931 flat angles C4'-P-C4' energy: -45.302 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -8.119 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: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -215.277281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.277281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.277281 (E_RNA) where: Base-Base interactions energy: -68.903 where: short stacking energy: -64.563 Base-Backbone interact. energy: -0.563 local terms energy: -145.810717 where: bonds (distance) C4'-P energy: -41.024 bonds (distance) P-C4' energy: -46.887 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -9.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -774.435019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.435019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.435019 (E_RNA) where: Base-Base interactions energy: -508.056 where: short stacking energy: -238.853 Base-Backbone interact. energy: -0.393 local terms energy: -265.986160 where: bonds (distance) C4'-P energy: -48.675 bonds (distance) P-C4' energy: -52.943 flat angles C4'-P-C4' energy: -57.053 flat angles P-C4'-P energy: -43.146 tors. eta vs tors. theta energy: -64.169 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: 2 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -673.706469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.706469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.706469 (E_RNA) where: Base-Base interactions energy: -428.883 where: short stacking energy: -215.191 Base-Backbone interact. energy: -1.329 local terms energy: -243.493644 where: bonds (distance) C4'-P energy: -48.003 bonds (distance) P-C4' energy: -45.448 flat angles C4'-P-C4' energy: -52.729 flat angles P-C4'-P energy: -41.596 tors. eta vs tors. theta energy: -55.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -685.004163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.004163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.004163 (E_RNA) where: Base-Base interactions energy: -449.125 where: short stacking energy: -220.691 Base-Backbone interact. energy: 2.058 local terms energy: -237.937123 where: bonds (distance) C4'-P energy: -46.466 bonds (distance) P-C4' energy: -46.366 flat angles C4'-P-C4' energy: -50.092 flat angles P-C4'-P energy: -31.192 tors. eta vs tors. theta energy: -63.822 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: 54 Temperature: 1.050000 Total energy: -573.364663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.364663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.364663 (E_RNA) where: Base-Base interactions energy: -338.737 where: short stacking energy: -183.706 Base-Backbone interact. energy: -2.112 local terms energy: -232.515983 where: bonds (distance) C4'-P energy: -52.692 bonds (distance) P-C4' energy: -36.234 flat angles C4'-P-C4' energy: -54.749 flat angles P-C4'-P energy: -36.938 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: 5, replica: 4 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -577.663969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.663969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.663969 (E_RNA) where: Base-Base interactions energy: -384.654 where: short stacking energy: -165.301 Base-Backbone interact. energy: -0.692 local terms energy: -192.318402 where: bonds (distance) C4'-P energy: -52.293 bonds (distance) P-C4' energy: -42.304 flat angles C4'-P-C4' energy: -37.306 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -38.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -414.542518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.542518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.542518 (E_RNA) where: Base-Base interactions energy: -232.173 where: short stacking energy: -127.401 Base-Backbone interact. energy: 1.850 local terms energy: -184.219088 where: bonds (distance) C4'-P energy: -42.478 bonds (distance) P-C4' energy: -40.331 flat angles C4'-P-C4' energy: -48.575 flat angles P-C4'-P energy: -29.905 tors. eta vs tors. theta energy: -22.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -434.734061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.734061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.734061 (E_RNA) where: Base-Base interactions energy: -260.446 where: short stacking energy: -129.276 Base-Backbone interact. energy: -0.956 local terms energy: -173.331833 where: bonds (distance) C4'-P energy: -47.010 bonds (distance) P-C4' energy: -47.333 flat angles C4'-P-C4' energy: -40.709 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -22.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -343.155000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.155000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.155000 (E_RNA) where: Base-Base interactions energy: -161.800 where: short stacking energy: -93.536 Base-Backbone interact. energy: -0.685 local terms energy: -180.669875 where: bonds (distance) C4'-P energy: -48.344 bonds (distance) P-C4' energy: -44.309 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -32.221 tors. eta vs tors. theta energy: -23.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -287.596965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.596965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.596965 (E_RNA) where: Base-Base interactions energy: -133.358 where: short stacking energy: -86.521 Base-Backbone interact. energy: -2.162 local terms energy: -152.077065 where: bonds (distance) C4'-P energy: -43.800 bonds (distance) P-C4' energy: -50.787 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -9.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -203.205308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.205308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.205308 (E_RNA) where: Base-Base interactions energy: -82.346 where: short stacking energy: -69.623 Base-Backbone interact. energy: 1.642 local terms energy: -122.501125 where: bonds (distance) C4'-P energy: -39.122 bonds (distance) P-C4' energy: -44.082 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: 9.182 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: 1 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -753.220602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.220602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.220602 (E_RNA) where: Base-Base interactions energy: -487.178 where: short stacking energy: -242.174 Base-Backbone interact. energy: -0.233 local terms energy: -265.809329 where: bonds (distance) C4'-P energy: -45.239 bonds (distance) P-C4' energy: -57.420 flat angles C4'-P-C4' energy: -56.591 flat angles P-C4'-P energy: -38.243 tors. eta vs tors. theta energy: -68.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -695.344594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.344594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.344594 (E_RNA) where: Base-Base interactions energy: -458.908 where: short stacking energy: -201.272 Base-Backbone interact. energy: -0.291 local terms energy: -236.145664 where: bonds (distance) C4'-P energy: -47.256 bonds (distance) P-C4' energy: -55.313 flat angles C4'-P-C4' energy: -49.054 flat angles P-C4'-P energy: -30.723 tors. eta vs tors. theta energy: -53.800 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: 3, replica: 2 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -658.424570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.424570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.424570 (E_RNA) where: Base-Base interactions energy: -403.054 where: short stacking energy: -199.170 Base-Backbone interact. energy: -0.771 local terms energy: -254.599743 where: bonds (distance) C4'-P energy: -48.364 bonds (distance) P-C4' energy: -55.800 flat angles C4'-P-C4' energy: -51.174 flat angles P-C4'-P energy: -38.823 tors. eta vs tors. theta energy: -60.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -553.729980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.729980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.729980 (E_RNA) where: Base-Base interactions energy: -348.526 where: short stacking energy: -179.894 Base-Backbone interact. energy: -1.246 local terms energy: -203.958010 where: bonds (distance) C4'-P energy: -35.313 bonds (distance) P-C4' energy: -43.342 flat angles C4'-P-C4' energy: -50.066 flat angles P-C4'-P energy: -28.878 tors. eta vs tors. theta energy: -46.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -597.439006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.439006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.439006 (E_RNA) where: Base-Base interactions energy: -391.041 where: short stacking energy: -178.382 Base-Backbone interact. energy: -0.830 local terms energy: -205.567379 where: bonds (distance) C4'-P energy: -41.294 bonds (distance) P-C4' energy: -45.541 flat angles C4'-P-C4' energy: -49.547 flat angles P-C4'-P energy: -27.308 tors. eta vs tors. theta energy: -41.878 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: 6, replica: 8 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -452.486831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.486831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.486831 (E_RNA) where: Base-Base interactions energy: -270.608 where: short stacking energy: -137.947 Base-Backbone interact. energy: 0.154 local terms energy: -182.033361 where: bonds (distance) C4'-P energy: -47.202 bonds (distance) P-C4' energy: -41.133 flat angles C4'-P-C4' energy: -42.280 flat angles P-C4'-P energy: -28.024 tors. eta vs tors. theta energy: -23.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -414.299079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.299079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.299079 (E_RNA) where: Base-Base interactions energy: -228.072 where: short stacking energy: -123.883 Base-Backbone interact. energy: 0.998 local terms energy: -187.225860 where: bonds (distance) C4'-P energy: -40.564 bonds (distance) P-C4' energy: -51.055 flat angles C4'-P-C4' energy: -42.587 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -30.314 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: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -342.526394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.526394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.526394 (E_RNA) where: Base-Base interactions energy: -195.027 where: short stacking energy: -94.292 Base-Backbone interact. energy: -0.322 local terms energy: -147.177540 where: bonds (distance) C4'-P energy: -34.485 bonds (distance) P-C4' energy: -38.282 flat angles C4'-P-C4' energy: -46.854 flat angles P-C4'-P energy: -27.321 tors. eta vs tors. theta energy: -0.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -311.715870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.715870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.715870 (E_RNA) where: Base-Base interactions energy: -166.574 where: short stacking energy: -96.453 Base-Backbone interact. energy: 0.001 local terms energy: -145.142538 where: bonds (distance) C4'-P energy: -30.636 bonds (distance) P-C4' energy: -48.379 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -14.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -210.757004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.757004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.757004 (E_RNA) where: Base-Base interactions energy: -77.615 where: short stacking energy: -70.684 Base-Backbone interact. energy: -0.436 local terms energy: -132.706490 where: bonds (distance) C4'-P energy: -35.246 bonds (distance) P-C4' energy: -50.732 flat angles C4'-P-C4' energy: -35.485 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: 0.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -714.647798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.647798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.647798 (E_RNA) where: Base-Base interactions energy: -468.224 where: short stacking energy: -223.055 Base-Backbone interact. energy: -1.591 local terms energy: -244.832618 where: bonds (distance) C4'-P energy: -49.241 bonds (distance) P-C4' energy: -53.475 flat angles C4'-P-C4' energy: -50.666 flat angles P-C4'-P energy: -29.339 tors. eta vs tors. theta energy: -62.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -720.478188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.478188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.478188 (E_RNA) where: Base-Base interactions energy: -469.295 where: short stacking energy: -235.583 Base-Backbone interact. energy: -0.217 local terms energy: -250.966992 where: bonds (distance) C4'-P energy: -45.177 bonds (distance) P-C4' energy: -43.551 flat angles C4'-P-C4' energy: -58.678 flat angles P-C4'-P energy: -39.423 tors. eta vs tors. theta energy: -64.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -655.302463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.302463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.302463 (E_RNA) where: Base-Base interactions energy: -411.203 where: short stacking energy: -223.403 Base-Backbone interact. energy: -0.111 local terms energy: -243.989018 where: bonds (distance) C4'-P energy: -41.817 bonds (distance) P-C4' energy: -54.096 flat angles C4'-P-C4' energy: -50.886 flat angles P-C4'-P energy: -34.619 tors. eta vs tors. theta energy: -62.571 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: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -531.909429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.909429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.909429 (E_RNA) where: Base-Base interactions energy: -311.152 where: short stacking energy: -175.599 Base-Backbone interact. energy: 0.026 local terms energy: -220.783357 where: bonds (distance) C4'-P energy: -46.324 bonds (distance) P-C4' energy: -46.011 flat angles C4'-P-C4' energy: -53.583 flat angles P-C4'-P energy: -34.911 tors. eta vs tors. theta energy: -39.954 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: 4 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -559.607694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.607694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.607694 (E_RNA) where: Base-Base interactions energy: -369.484 where: short stacking energy: -160.510 Base-Backbone interact. energy: -1.561 local terms energy: -188.562969 where: bonds (distance) C4'-P energy: -40.903 bonds (distance) P-C4' energy: -40.719 flat angles C4'-P-C4' energy: -47.037 flat angles P-C4'-P energy: -29.241 tors. eta vs tors. theta energy: -30.662 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: 8 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -427.839313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.839313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.839313 (E_RNA) where: Base-Base interactions energy: -253.079 where: short stacking energy: -125.485 Base-Backbone interact. energy: 0.844 local terms energy: -175.604124 where: bonds (distance) C4'-P energy: -44.935 bonds (distance) P-C4' energy: -39.775 flat angles C4'-P-C4' energy: -45.700 flat angles P-C4'-P energy: -28.438 tors. eta vs tors. theta energy: -16.755 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: 56 Temperature: 1.200000 Total energy: -384.298062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.298062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.298062 (E_RNA) where: Base-Base interactions energy: -207.457 where: short stacking energy: -105.156 Base-Backbone interact. energy: -1.753 local terms energy: -175.087285 where: bonds (distance) C4'-P energy: -49.002 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -31.444 tors. eta vs tors. theta energy: -18.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -348.591658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.591658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.591658 (E_RNA) where: Base-Base interactions energy: -206.648 where: short stacking energy: -101.933 Base-Backbone interact. energy: 2.717 local terms energy: -144.661178 where: bonds (distance) C4'-P energy: -36.360 bonds (distance) P-C4' energy: -33.912 flat angles C4'-P-C4' energy: -44.531 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -7.132 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: 56 Temperature: 1.300000 Total energy: -338.342860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.342860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.342860 (E_RNA) where: Base-Base interactions energy: -177.559 where: short stacking energy: -94.082 Base-Backbone interact. energy: 0.074 local terms energy: -160.858226 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -49.877 flat angles C4'-P-C4' energy: -47.132 flat angles P-C4'-P energy: -31.523 tors. eta vs tors. theta energy: -6.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -257.561984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.561984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.561984 (E_RNA) where: Base-Base interactions energy: -110.272 where: short stacking energy: -80.343 Base-Backbone interact. energy: -0.290 local terms energy: -146.999797 where: bonds (distance) C4'-P energy: -33.527 bonds (distance) P-C4' energy: -35.321 flat angles C4'-P-C4' energy: -41.766 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -13.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -707.784789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.784789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.784789 (E_RNA) where: Base-Base interactions energy: -463.720 where: short stacking energy: -226.992 Base-Backbone interact. energy: -0.408 local terms energy: -243.656135 where: bonds (distance) C4'-P energy: -42.563 bonds (distance) P-C4' energy: -57.257 flat angles C4'-P-C4' energy: -46.349 flat angles P-C4'-P energy: -32.098 tors. eta vs tors. theta energy: -65.389 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: 2, replica: 1 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -688.831500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.831500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.831500 (E_RNA) where: Base-Base interactions energy: -454.130 where: short stacking energy: -214.098 Base-Backbone interact. energy: -1.181 local terms energy: -233.521445 where: bonds (distance) C4'-P energy: -47.240 bonds (distance) P-C4' energy: -45.633 flat angles C4'-P-C4' energy: -46.213 flat angles P-C4'-P energy: -37.121 tors. eta vs tors. theta energy: -57.314 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: 2 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -635.580695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.580695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.580695 (E_RNA) where: Base-Base interactions energy: -398.214 where: short stacking energy: -204.986 Base-Backbone interact. energy: 0.611 local terms energy: -237.977558 where: bonds (distance) C4'-P energy: -48.982 bonds (distance) P-C4' energy: -51.049 flat angles C4'-P-C4' energy: -56.268 flat angles P-C4'-P energy: -27.896 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: 4 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -600.017178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.017178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.017178 (E_RNA) where: Base-Base interactions energy: -390.853 where: short stacking energy: -196.858 Base-Backbone interact. energy: 5.251 local terms energy: -214.414564 where: bonds (distance) C4'-P energy: -50.304 bonds (distance) P-C4' energy: -44.505 flat angles C4'-P-C4' energy: -40.723 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -53.341 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: 57 Temperature: 1.100000 Total energy: -507.322277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.322277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.322277 (E_RNA) where: Base-Base interactions energy: -303.513 where: short stacking energy: -166.196 Base-Backbone interact. energy: -0.328 local terms energy: -203.481269 where: bonds (distance) C4'-P energy: -45.037 bonds (distance) P-C4' energy: -43.765 flat angles C4'-P-C4' energy: -40.336 flat angles P-C4'-P energy: -38.388 tors. eta vs tors. theta energy: -35.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -428.562431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.562431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.562431 (E_RNA) where: Base-Base interactions energy: -227.381 where: short stacking energy: -131.360 Base-Backbone interact. energy: -0.648 local terms energy: -200.533711 where: bonds (distance) C4'-P energy: -41.000 bonds (distance) P-C4' energy: -48.707 flat angles C4'-P-C4' energy: -44.905 flat angles P-C4'-P energy: -32.818 tors. eta vs tors. theta energy: -33.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -385.971731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.971731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.971731 (E_RNA) where: Base-Base interactions energy: -217.844 where: short stacking energy: -122.244 Base-Backbone interact. energy: 1.429 local terms energy: -169.556841 where: bonds (distance) C4'-P energy: -41.970 bonds (distance) P-C4' energy: -43.172 flat angles C4'-P-C4' energy: -36.065 flat angles P-C4'-P energy: -30.093 tors. eta vs tors. theta energy: -18.257 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: 8, replica: 6 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -311.672770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.672770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.672770 (E_RNA) where: Base-Base interactions energy: -156.962 where: short stacking energy: -103.011 Base-Backbone interact. energy: -0.544 local terms energy: -154.166335 where: bonds (distance) C4'-P energy: -39.762 bonds (distance) P-C4' energy: -42.127 flat angles C4'-P-C4' energy: -36.320 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -17.467 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: 7 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -304.446526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.446526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.446526 (E_RNA) where: Base-Base interactions energy: -162.318 where: short stacking energy: -90.810 Base-Backbone interact. energy: 1.010 local terms energy: -143.138293 where: bonds (distance) C4'-P energy: -38.104 bonds (distance) P-C4' energy: -47.282 flat angles C4'-P-C4' energy: -43.085 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: 8.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -226.155591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.155591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.155591 (E_RNA) where: Base-Base interactions energy: -92.254 where: short stacking energy: -62.755 Base-Backbone interact. energy: 0.699 local terms energy: -134.601022 where: bonds (distance) C4'-P energy: -41.112 bonds (distance) P-C4' energy: -37.451 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: 1.305 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: 3 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -705.161575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.161575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.161575 (E_RNA) where: Base-Base interactions energy: -458.248 where: short stacking energy: -208.417 Base-Backbone interact. energy: 0.118 local terms energy: -247.031626 where: bonds (distance) C4'-P energy: -50.661 bonds (distance) P-C4' energy: -52.747 flat angles C4'-P-C4' energy: -50.828 flat angles P-C4'-P energy: -36.991 tors. eta vs tors. theta energy: -55.804 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: 1 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -694.465629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.465629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.465629 (E_RNA) where: Base-Base interactions energy: -461.056 where: short stacking energy: -209.449 Base-Backbone interact. energy: 0.152 local terms energy: -233.561588 where: bonds (distance) C4'-P energy: -40.381 bonds (distance) P-C4' energy: -49.955 flat angles C4'-P-C4' energy: -54.969 flat angles P-C4'-P energy: -37.572 tors. eta vs tors. theta energy: -50.685 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: 3, replica: 4 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -665.465415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.465415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.465415 (E_RNA) where: Base-Base interactions energy: -433.104 where: short stacking energy: -197.999 Base-Backbone interact. energy: -0.482 local terms energy: -231.878581 where: bonds (distance) C4'-P energy: -49.122 bonds (distance) P-C4' energy: -45.167 flat angles C4'-P-C4' energy: -52.041 flat angles P-C4'-P energy: -32.281 tors. eta vs tors. theta energy: -53.268 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: 4, replica: 2 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -639.805094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.805094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.805094 (E_RNA) where: Base-Base interactions energy: -402.142 where: short stacking energy: -210.995 Base-Backbone interact. energy: -2.263 local terms energy: -235.399978 where: bonds (distance) C4'-P energy: -50.915 bonds (distance) P-C4' energy: -44.293 flat angles C4'-P-C4' energy: -47.214 flat angles P-C4'-P energy: -36.057 tors. eta vs tors. theta energy: -56.922 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: 5 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -535.669350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.669350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.669350 (E_RNA) where: Base-Base interactions energy: -317.275 where: short stacking energy: -172.117 Base-Backbone interact. energy: 0.434 local terms energy: -218.827932 where: bonds (distance) C4'-P energy: -48.267 bonds (distance) P-C4' energy: -48.680 flat angles C4'-P-C4' energy: -42.106 flat angles P-C4'-P energy: -36.656 tors. eta vs tors. theta energy: -43.120 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: 8 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -427.971920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.971920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.971920 (E_RNA) where: Base-Base interactions energy: -257.636 where: short stacking energy: -147.490 Base-Backbone interact. energy: -0.568 local terms energy: -169.767783 where: bonds (distance) C4'-P energy: -31.717 bonds (distance) P-C4' energy: -39.976 flat angles C4'-P-C4' energy: -37.225 flat angles P-C4'-P energy: -32.569 tors. eta vs tors. theta energy: -28.281 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: 7, replica: 10 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -398.484213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.484213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.484213 (E_RNA) where: Base-Base interactions energy: -240.256 where: short stacking energy: -120.680 Base-Backbone interact. energy: 2.402 local terms energy: -160.630160 where: bonds (distance) C4'-P energy: -35.161 bonds (distance) P-C4' energy: -48.156 flat angles C4'-P-C4' energy: -46.941 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -16.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -308.153457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.153457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.153457 (E_RNA) where: Base-Base interactions energy: -152.912 where: short stacking energy: -90.683 Base-Backbone interact. energy: 4.720 local terms energy: -159.961193 where: bonds (distance) C4'-P energy: -37.900 bonds (distance) P-C4' energy: -50.155 flat angles C4'-P-C4' energy: -36.210 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -11.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -227.843182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.843182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.843182 (E_RNA) where: Base-Base interactions energy: -84.783 where: short stacking energy: -54.900 Base-Backbone interact. energy: -1.256 local terms energy: -141.804128 where: bonds (distance) C4'-P energy: -44.964 bonds (distance) P-C4' energy: -42.319 flat angles C4'-P-C4' energy: -40.752 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: 3.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -283.784268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.784268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.784268 (E_RNA) where: Base-Base interactions energy: -142.397 where: short stacking energy: -87.643 Base-Backbone interact. energy: -0.516 local terms energy: -140.871953 where: bonds (distance) C4'-P energy: -41.091 bonds (distance) P-C4' energy: -43.939 flat angles C4'-P-C4' energy: -40.448 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: 3.406 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: 1, replica: 3 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -710.367686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.367686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.367686 (E_RNA) where: Base-Base interactions energy: -489.251 where: short stacking energy: -214.867 Base-Backbone interact. energy: 3.580 local terms energy: -224.696697 where: bonds (distance) C4'-P energy: -40.169 bonds (distance) P-C4' energy: -45.702 flat angles C4'-P-C4' energy: -51.411 flat angles P-C4'-P energy: -33.552 tors. eta vs tors. theta energy: -53.863 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: 1 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -699.747182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.747182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.747182 (E_RNA) where: Base-Base interactions energy: -468.823 where: short stacking energy: -228.302 Base-Backbone interact. energy: -0.506 local terms energy: -230.418334 where: bonds (distance) C4'-P energy: -47.994 bonds (distance) P-C4' energy: -37.706 flat angles C4'-P-C4' energy: -46.209 flat angles P-C4'-P energy: -37.602 tors. eta vs tors. theta energy: -60.908 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: 4 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -675.272974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.272974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.272974 (E_RNA) where: Base-Base interactions energy: -440.028 where: short stacking energy: -212.069 Base-Backbone interact. energy: -0.327 local terms energy: -234.918207 where: bonds (distance) C4'-P energy: -43.979 bonds (distance) P-C4' energy: -52.046 flat angles C4'-P-C4' energy: -48.675 flat angles P-C4'-P energy: -29.407 tors. eta vs tors. theta energy: -60.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -594.108136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.108136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.108136 (E_RNA) where: Base-Base interactions energy: -375.323 where: short stacking energy: -196.129 Base-Backbone interact. energy: -0.670 local terms energy: -218.115576 where: bonds (distance) C4'-P energy: -48.286 bonds (distance) P-C4' energy: -33.870 flat angles C4'-P-C4' energy: -50.404 flat angles P-C4'-P energy: -33.961 tors. eta vs tors. theta energy: -51.594 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: 5 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -498.997295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.997295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.997295 (E_RNA) where: Base-Base interactions energy: -302.987 where: short stacking energy: -163.939 Base-Backbone interact. energy: 0.253 local terms energy: -196.262769 where: bonds (distance) C4'-P energy: -41.460 bonds (distance) P-C4' energy: -44.996 flat angles C4'-P-C4' energy: -41.871 flat angles P-C4'-P energy: -31.136 tors. eta vs tors. theta energy: -36.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -431.974613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.974613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.974613 (E_RNA) where: Base-Base interactions energy: -232.125 where: short stacking energy: -139.329 Base-Backbone interact. energy: -0.711 local terms energy: -199.138619 where: bonds (distance) C4'-P energy: -42.652 bonds (distance) P-C4' energy: -46.944 flat angles C4'-P-C4' energy: -44.768 flat angles P-C4'-P energy: -31.146 tors. eta vs tors. theta energy: -33.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -392.291709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.291709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.291709 (E_RNA) where: Base-Base interactions energy: -220.846 where: short stacking energy: -109.282 Base-Backbone interact. energy: 1.585 local terms energy: -173.030752 where: bonds (distance) C4'-P energy: -47.782 bonds (distance) P-C4' energy: -49.103 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -15.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -317.307676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.307676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.307676 (E_RNA) where: Base-Base interactions energy: -147.623 where: short stacking energy: -103.663 Base-Backbone interact. energy: 0.962 local terms energy: -170.646484 where: bonds (distance) C4'-P energy: -36.322 bonds (distance) P-C4' energy: -48.469 flat angles C4'-P-C4' energy: -39.198 flat angles P-C4'-P energy: -32.201 tors. eta vs tors. theta energy: -14.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -233.007222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.007222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.007222 (E_RNA) where: Base-Base interactions energy: -107.113 where: short stacking energy: -77.130 Base-Backbone interact. energy: 4.262 local terms energy: -130.155971 where: bonds (distance) C4'-P energy: -40.109 bonds (distance) P-C4' energy: -40.859 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -3.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -258.680560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.680560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.680560 (E_RNA) where: Base-Base interactions energy: -123.022 where: short stacking energy: -59.034 Base-Backbone interact. energy: 0.407 local terms energy: -136.066150 where: bonds (distance) C4'-P energy: -42.374 bonds (distance) P-C4' energy: -46.808 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: 9.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -721.185146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.185146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.185146 (E_RNA) where: Base-Base interactions energy: -467.788 where: short stacking energy: -196.298 Base-Backbone interact. energy: 0.019 local terms energy: -253.416595 where: bonds (distance) C4'-P energy: -54.257 bonds (distance) P-C4' energy: -57.444 flat angles C4'-P-C4' energy: -52.908 flat angles P-C4'-P energy: -37.829 tors. eta vs tors. theta energy: -50.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -709.939339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.939339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.939339 (E_RNA) where: Base-Base interactions energy: -473.332 where: short stacking energy: -229.028 Base-Backbone interact. energy: 0.442 local terms energy: -237.048769 where: bonds (distance) C4'-P energy: -43.504 bonds (distance) P-C4' energy: -44.415 flat angles C4'-P-C4' energy: -51.278 flat angles P-C4'-P energy: -33.855 tors. eta vs tors. theta energy: -63.997 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: 4 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -659.120951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.120951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.120951 (E_RNA) where: Base-Base interactions energy: -425.979 where: short stacking energy: -206.681 Base-Backbone interact. energy: -1.047 local terms energy: -232.094173 where: bonds (distance) C4'-P energy: -44.966 bonds (distance) P-C4' energy: -46.276 flat angles C4'-P-C4' energy: -53.718 flat angles P-C4'-P energy: -34.180 tors. eta vs tors. theta energy: -52.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -588.457298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.457298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.457298 (E_RNA) where: Base-Base interactions energy: -359.545 where: short stacking energy: -172.084 Base-Backbone interact. energy: -0.415 local terms energy: -228.497715 where: bonds (distance) C4'-P energy: -45.969 bonds (distance) P-C4' energy: -46.693 flat angles C4'-P-C4' energy: -57.364 flat angles P-C4'-P energy: -30.829 tors. eta vs tors. theta energy: -47.643 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: 5 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -511.455243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.455243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.455243 (E_RNA) where: Base-Base interactions energy: -310.514 where: short stacking energy: -155.448 Base-Backbone interact. energy: 1.204 local terms energy: -202.144412 where: bonds (distance) C4'-P energy: -50.713 bonds (distance) P-C4' energy: -48.013 flat angles C4'-P-C4' energy: -41.664 flat angles P-C4'-P energy: -36.591 tors. eta vs tors. theta energy: -25.162 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: 8 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -439.475523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.475523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.475523 (E_RNA) where: Base-Base interactions energy: -249.732 where: short stacking energy: -134.051 Base-Backbone interact. energy: -0.233 local terms energy: -189.510250 where: bonds (distance) C4'-P energy: -49.813 bonds (distance) P-C4' energy: -44.977 flat angles C4'-P-C4' energy: -36.393 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -31.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -432.894184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.894184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.894184 (E_RNA) where: Base-Base interactions energy: -252.509 where: short stacking energy: -123.849 Base-Backbone interact. energy: 2.921 local terms energy: -183.306467 where: bonds (distance) C4'-P energy: -42.379 bonds (distance) P-C4' energy: -40.206 flat angles C4'-P-C4' energy: -46.895 flat angles P-C4'-P energy: -28.975 tors. eta vs tors. theta energy: -24.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -307.678880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.678880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.678880 (E_RNA) where: Base-Base interactions energy: -151.902 where: short stacking energy: -86.307 Base-Backbone interact. energy: -0.880 local terms energy: -154.896599 where: bonds (distance) C4'-P energy: -38.153 bonds (distance) P-C4' energy: -45.003 flat angles C4'-P-C4' energy: -39.083 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -7.959 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: 7 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -279.165026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.165026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.165026 (E_RNA) where: Base-Base interactions energy: -144.994 where: short stacking energy: -82.303 Base-Backbone interact. energy: -0.440 local terms energy: -133.730109 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -45.261 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -4.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -210.789191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.789191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.789191 (E_RNA) where: Base-Base interactions energy: -62.735 where: short stacking energy: -52.974 Base-Backbone interact. energy: 2.109 local terms energy: -150.163214 where: bonds (distance) C4'-P energy: -41.682 bonds (distance) P-C4' energy: -47.222 flat angles C4'-P-C4' energy: -44.521 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: 9.761 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: 1, replica: 3 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -733.079772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.079772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.079772 (E_RNA) where: Base-Base interactions energy: -477.432 where: short stacking energy: -217.956 Base-Backbone interact. energy: -0.879 local terms energy: -254.768234 where: bonds (distance) C4'-P energy: -47.623 bonds (distance) P-C4' energy: -52.422 flat angles C4'-P-C4' energy: -58.790 flat angles P-C4'-P energy: -36.110 tors. eta vs tors. theta energy: -59.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -711.072436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.072436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.072436 (E_RNA) where: Base-Base interactions energy: -466.179 where: short stacking energy: -224.425 Base-Backbone interact. energy: -0.406 local terms energy: -244.487513 where: bonds (distance) C4'-P energy: -43.541 bonds (distance) P-C4' energy: -40.785 flat angles C4'-P-C4' energy: -51.420 flat angles P-C4'-P energy: -39.180 tors. eta vs tors. theta energy: -69.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -640.794662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.794662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.794662 (E_RNA) where: Base-Base interactions energy: -401.165 where: short stacking energy: -192.730 Base-Backbone interact. energy: -0.443 local terms energy: -239.186430 where: bonds (distance) C4'-P energy: -44.613 bonds (distance) P-C4' energy: -44.726 flat angles C4'-P-C4' energy: -54.506 flat angles P-C4'-P energy: -40.197 tors. eta vs tors. theta energy: -55.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -633.722175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.722175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.722175 (E_RNA) where: Base-Base interactions energy: -384.114 where: short stacking energy: -200.100 Base-Backbone interact. energy: -0.665 local terms energy: -248.943596 where: bonds (distance) C4'-P energy: -45.617 bonds (distance) P-C4' energy: -47.175 flat angles C4'-P-C4' energy: -57.551 flat angles P-C4'-P energy: -39.651 tors. eta vs tors. theta energy: -58.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -512.759603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.759603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.759603 (E_RNA) where: Base-Base interactions energy: -303.520 where: short stacking energy: -141.296 Base-Backbone interact. energy: -1.642 local terms energy: -207.596871 where: bonds (distance) C4'-P energy: -44.575 bonds (distance) P-C4' energy: -50.717 flat angles C4'-P-C4' energy: -52.700 flat angles P-C4'-P energy: -28.951 tors. eta vs tors. theta energy: -30.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -457.715700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.715700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.715700 (E_RNA) where: Base-Base interactions energy: -266.924 where: short stacking energy: -127.402 Base-Backbone interact. energy: 1.148 local terms energy: -191.939095 where: bonds (distance) C4'-P energy: -37.162 bonds (distance) P-C4' energy: -44.886 flat angles C4'-P-C4' energy: -40.626 flat angles P-C4'-P energy: -32.915 tors. eta vs tors. theta energy: -36.350 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: 7, replica: 8 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -435.197527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.197527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.197527 (E_RNA) where: Base-Base interactions energy: -236.400 where: short stacking energy: -140.727 Base-Backbone interact. energy: -0.447 local terms energy: -198.350274 where: bonds (distance) C4'-P energy: -47.954 bonds (distance) P-C4' energy: -49.268 flat angles C4'-P-C4' energy: -34.935 flat angles P-C4'-P energy: -33.660 tors. eta vs tors. theta energy: -32.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -319.469540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.469540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.469540 (E_RNA) where: Base-Base interactions energy: -151.818 where: short stacking energy: -106.419 Base-Backbone interact. energy: -1.179 local terms energy: -166.472498 where: bonds (distance) C4'-P energy: -32.349 bonds (distance) P-C4' energy: -47.134 flat angles C4'-P-C4' energy: -44.190 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -16.169 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: 6 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -292.305040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.305040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.305040 (E_RNA) where: Base-Base interactions energy: -135.060 where: short stacking energy: -90.370 Base-Backbone interact. energy: -1.110 local terms energy: -156.135591 where: bonds (distance) C4'-P energy: -39.406 bonds (distance) P-C4' energy: -41.353 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -15.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -210.667543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.667543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.667543 (E_RNA) where: Base-Base interactions energy: -83.584 where: short stacking energy: -63.241 Base-Backbone interact. energy: -2.189 local terms energy: -124.894972 where: bonds (distance) C4'-P energy: -40.974 bonds (distance) P-C4' energy: -46.129 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: 5.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -747.662011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.662011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.662011 (E_RNA) where: Base-Base interactions energy: -499.666 where: short stacking energy: -224.718 Base-Backbone interact. energy: 1.188 local terms energy: -249.183895 where: bonds (distance) C4'-P energy: -52.773 bonds (distance) P-C4' energy: -53.610 flat angles C4'-P-C4' energy: -55.134 flat angles P-C4'-P energy: -30.473 tors. eta vs tors. theta energy: -57.195 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: 1 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -687.836755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.836755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.836755 (E_RNA) where: Base-Base interactions energy: -450.090 where: short stacking energy: -208.222 Base-Backbone interact. energy: -1.302 local terms energy: -236.444841 where: bonds (distance) C4'-P energy: -51.640 bonds (distance) P-C4' energy: -48.977 flat angles C4'-P-C4' energy: -58.611 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -52.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -630.624647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.624647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.624647 (E_RNA) where: Base-Base interactions energy: -392.818 where: short stacking energy: -192.967 Base-Backbone interact. energy: -0.224 local terms energy: -237.582544 where: bonds (distance) C4'-P energy: -52.806 bonds (distance) P-C4' energy: -42.597 flat angles C4'-P-C4' energy: -49.169 flat angles P-C4'-P energy: -40.833 tors. eta vs tors. theta energy: -52.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -635.690668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.690668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.690668 (E_RNA) where: Base-Base interactions energy: -400.889 where: short stacking energy: -202.491 Base-Backbone interact. energy: -0.752 local terms energy: -234.049154 where: bonds (distance) C4'-P energy: -46.739 bonds (distance) P-C4' energy: -47.579 flat angles C4'-P-C4' energy: -50.064 flat angles P-C4'-P energy: -37.254 tors. eta vs tors. theta energy: -52.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -539.991989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.991989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.991989 (E_RNA) where: Base-Base interactions energy: -332.844 where: short stacking energy: -183.273 Base-Backbone interact. energy: -1.011 local terms energy: -206.137005 where: bonds (distance) C4'-P energy: -41.427 bonds (distance) P-C4' energy: -49.082 flat angles C4'-P-C4' energy: -47.749 flat angles P-C4'-P energy: -30.914 tors. eta vs tors. theta energy: -36.965 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: 5 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -494.487548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.487548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.487548 (E_RNA) where: Base-Base interactions energy: -299.831 where: short stacking energy: -163.969 Base-Backbone interact. energy: 0.630 local terms energy: -195.286572 where: bonds (distance) C4'-P energy: -35.570 bonds (distance) P-C4' energy: -36.142 flat angles C4'-P-C4' energy: -47.281 flat angles P-C4'-P energy: -27.352 tors. eta vs tors. theta energy: -48.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -406.797244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.797244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.797244 (E_RNA) where: Base-Base interactions energy: -224.832 where: short stacking energy: -115.113 Base-Backbone interact. energy: -1.096 local terms energy: -180.869336 where: bonds (distance) C4'-P energy: -42.951 bonds (distance) P-C4' energy: -37.686 flat angles C4'-P-C4' energy: -41.763 flat angles P-C4'-P energy: -40.159 tors. eta vs tors. theta energy: -18.311 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: 8, replica: 7 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -363.049136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.049136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.049136 (E_RNA) where: Base-Base interactions energy: -195.383 where: short stacking energy: -96.534 Base-Backbone interact. energy: -0.168 local terms energy: -167.497650 where: bonds (distance) C4'-P energy: -35.382 bonds (distance) P-C4' energy: -43.486 flat angles C4'-P-C4' energy: -39.868 flat angles P-C4'-P energy: -37.306 tors. eta vs tors. theta energy: -11.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -306.339499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.339499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.339499 (E_RNA) where: Base-Base interactions energy: -146.946 where: short stacking energy: -98.567 Base-Backbone interact. energy: -0.459 local terms energy: -158.935249 where: bonds (distance) C4'-P energy: -36.429 bonds (distance) P-C4' energy: -43.416 flat angles C4'-P-C4' energy: -38.630 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -19.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -195.270208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.270208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.270208 (E_RNA) where: Base-Base interactions energy: -74.160 where: short stacking energy: -70.427 Base-Backbone interact. energy: 1.463 local terms energy: -122.572950 where: bonds (distance) C4'-P energy: -33.260 bonds (distance) P-C4' energy: -45.513 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -9.808 tors. eta vs tors. theta energy: -2.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -748.203541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.203541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.203541 (E_RNA) where: Base-Base interactions energy: -496.158 where: short stacking energy: -223.606 Base-Backbone interact. energy: -2.161 local terms energy: -249.885048 where: bonds (distance) C4'-P energy: -52.029 bonds (distance) P-C4' energy: -48.679 flat angles C4'-P-C4' energy: -54.846 flat angles P-C4'-P energy: -34.865 tors. eta vs tors. theta energy: -59.467 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: 2, replica: 4 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -670.811574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.811574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.811574 (E_RNA) where: Base-Base interactions energy: -434.582 where: short stacking energy: -199.015 Base-Backbone interact. energy: -0.965 local terms energy: -235.264127 where: bonds (distance) C4'-P energy: -40.430 bonds (distance) P-C4' energy: -56.184 flat angles C4'-P-C4' energy: -55.953 flat angles P-C4'-P energy: -31.994 tors. eta vs tors. theta energy: -50.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -676.445975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.445975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.445975 (E_RNA) where: Base-Base interactions energy: -446.129 where: short stacking energy: -219.336 Base-Backbone interact. energy: -1.131 local terms energy: -229.185655 where: bonds (distance) C4'-P energy: -41.953 bonds (distance) P-C4' energy: -44.670 flat angles C4'-P-C4' energy: -44.844 flat angles P-C4'-P energy: -34.410 tors. eta vs tors. theta energy: -63.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -652.793515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.793515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.793515 (E_RNA) where: Base-Base interactions energy: -408.940 where: short stacking energy: -210.635 Base-Backbone interact. energy: -0.129 local terms energy: -243.724883 where: bonds (distance) C4'-P energy: -49.818 bonds (distance) P-C4' energy: -44.813 flat angles C4'-P-C4' energy: -49.178 flat angles P-C4'-P energy: -38.537 tors. eta vs tors. theta energy: -61.379 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: 10 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -547.781089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.781089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.781089 (E_RNA) where: Base-Base interactions energy: -327.565 where: short stacking energy: -170.349 Base-Backbone interact. energy: 0.572 local terms energy: -220.787231 where: bonds (distance) C4'-P energy: -46.415 bonds (distance) P-C4' energy: -45.643 flat angles C4'-P-C4' energy: -47.178 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -55.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -533.847076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.847076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.847076 (E_RNA) where: Base-Base interactions energy: -318.540 where: short stacking energy: -174.216 Base-Backbone interact. energy: 1.273 local terms energy: -216.579827 where: bonds (distance) C4'-P energy: -47.860 bonds (distance) P-C4' energy: -44.562 flat angles C4'-P-C4' energy: -48.103 flat angles P-C4'-P energy: -37.268 tors. eta vs tors. theta energy: -38.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -460.320073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.320073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.320073 (E_RNA) where: Base-Base interactions energy: -282.722 where: short stacking energy: -149.306 Base-Backbone interact. energy: 0.071 local terms energy: -177.668832 where: bonds (distance) C4'-P energy: -37.001 bonds (distance) P-C4' energy: -35.926 flat angles C4'-P-C4' energy: -43.299 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -36.224 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: 8, replica: 7 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -375.192791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.192791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.192791 (E_RNA) where: Base-Base interactions energy: -220.437 where: short stacking energy: -125.223 Base-Backbone interact. energy: -0.885 local terms energy: -153.870697 where: bonds (distance) C4'-P energy: -42.516 bonds (distance) P-C4' energy: -34.321 flat angles C4'-P-C4' energy: -39.368 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: -11.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -305.644976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.644976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.644976 (E_RNA) where: Base-Base interactions energy: -149.733 where: short stacking energy: -88.213 Base-Backbone interact. energy: -2.199 local terms energy: -153.712344 where: bonds (distance) C4'-P energy: -37.947 bonds (distance) P-C4' energy: -46.498 flat angles C4'-P-C4' energy: -41.091 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -10.187 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: 9 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -205.160872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.160872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.160872 (E_RNA) where: Base-Base interactions energy: -69.444 where: short stacking energy: -51.753 Base-Backbone interact. energy: 1.703 local terms energy: -137.419816 where: bonds (distance) C4'-P energy: -40.923 bonds (distance) P-C4' energy: -46.374 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: 8.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -726.968645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.968645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.968645 (E_RNA) where: Base-Base interactions energy: -476.147 where: short stacking energy: -227.936 Base-Backbone interact. energy: -2.519 local terms energy: -248.302934 where: bonds (distance) C4'-P energy: -44.156 bonds (distance) P-C4' energy: -54.843 flat angles C4'-P-C4' energy: -57.076 flat angles P-C4'-P energy: -32.409 tors. eta vs tors. theta energy: -59.820 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: 4 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -670.601126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.601126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.601126 (E_RNA) where: Base-Base interactions energy: -439.830 where: short stacking energy: -225.504 Base-Backbone interact. energy: 0.045 local terms energy: -230.815756 where: bonds (distance) C4'-P energy: -48.198 bonds (distance) P-C4' energy: -52.184 flat angles C4'-P-C4' energy: -51.344 flat angles P-C4'-P energy: -29.730 tors. eta vs tors. theta energy: -49.360 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: 3, replica: 1 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -667.142278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.142278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.142278 (E_RNA) where: Base-Base interactions energy: -436.772 where: short stacking energy: -217.320 Base-Backbone interact. energy: 0.905 local terms energy: -231.275333 where: bonds (distance) C4'-P energy: -42.635 bonds (distance) P-C4' energy: -42.548 flat angles C4'-P-C4' energy: -57.196 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -63.532 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: 4, replica: 2 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -639.219848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.219848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.219848 (E_RNA) where: Base-Base interactions energy: -399.042 where: short stacking energy: -208.426 Base-Backbone interact. energy: -0.451 local terms energy: -239.726699 where: bonds (distance) C4'-P energy: -37.219 bonds (distance) P-C4' energy: -51.311 flat angles C4'-P-C4' energy: -53.108 flat angles P-C4'-P energy: -37.951 tors. eta vs tors. theta energy: -60.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -545.569732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.569732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.569732 (E_RNA) where: Base-Base interactions energy: -341.705 where: short stacking energy: -154.152 Base-Backbone interact. energy: 0.168 local terms energy: -204.032762 where: bonds (distance) C4'-P energy: -44.665 bonds (distance) P-C4' energy: -42.308 flat angles C4'-P-C4' energy: -45.726 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -46.070 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: 5 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -511.674996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.674996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.674996 (E_RNA) where: Base-Base interactions energy: -303.820 where: short stacking energy: -148.021 Base-Backbone interact. energy: -0.705 local terms energy: -207.149406 where: bonds (distance) C4'-P energy: -38.406 bonds (distance) P-C4' energy: -54.297 flat angles C4'-P-C4' energy: -47.102 flat angles P-C4'-P energy: -27.730 tors. eta vs tors. theta energy: -39.615 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: 8 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -436.339738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.339738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.339738 (E_RNA) where: Base-Base interactions energy: -261.534 where: short stacking energy: -147.651 Base-Backbone interact. energy: 0.497 local terms energy: -175.302957 where: bonds (distance) C4'-P energy: -46.054 bonds (distance) P-C4' energy: -40.053 flat angles C4'-P-C4' energy: -38.114 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -30.308 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: 8, replica: 7 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -346.665144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.665144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.665144 (E_RNA) where: Base-Base interactions energy: -183.188 where: short stacking energy: -111.603 Base-Backbone interact. energy: 2.748 local terms energy: -166.224497 where: bonds (distance) C4'-P energy: -35.911 bonds (distance) P-C4' energy: -51.343 flat angles C4'-P-C4' energy: -37.738 flat angles P-C4'-P energy: -31.104 tors. eta vs tors. theta energy: -10.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -316.241273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.241273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.241273 (E_RNA) where: Base-Base interactions energy: -156.757 where: short stacking energy: -89.897 Base-Backbone interact. energy: 0.521 local terms energy: -160.005355 where: bonds (distance) C4'-P energy: -32.059 bonds (distance) P-C4' energy: -43.859 flat angles C4'-P-C4' energy: -52.112 flat angles P-C4'-P energy: -28.197 tors. eta vs tors. theta energy: -3.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -198.104678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.104678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.104678 (E_RNA) where: Base-Base interactions energy: -68.883 where: short stacking energy: -64.044 Base-Backbone interact. energy: -0.469 local terms energy: -128.752811 where: bonds (distance) C4'-P energy: -42.579 bonds (distance) P-C4' energy: -52.222 flat angles C4'-P-C4' energy: -19.664 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: 4.175 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: 3 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -736.350446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.350446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.350446 (E_RNA) where: Base-Base interactions energy: -496.376 where: short stacking energy: -218.911 Base-Backbone interact. energy: -0.360 local terms energy: -239.614173 where: bonds (distance) C4'-P energy: -46.916 bonds (distance) P-C4' energy: -49.930 flat angles C4'-P-C4' energy: -44.662 flat angles P-C4'-P energy: -39.612 tors. eta vs tors. theta energy: -58.493 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: 1 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -688.294855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.294855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.294855 (E_RNA) where: Base-Base interactions energy: -464.730 where: short stacking energy: -215.916 Base-Backbone interact. energy: -0.192 local terms energy: -223.373094 where: bonds (distance) C4'-P energy: -42.332 bonds (distance) P-C4' energy: -37.461 flat angles C4'-P-C4' energy: -52.482 flat angles P-C4'-P energy: -33.347 tors. eta vs tors. theta energy: -57.751 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: 65 Temperature: 1.000000 Total energy: -629.341373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.341373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.341373 (E_RNA) where: Base-Base interactions energy: -400.941 where: short stacking energy: -187.388 Base-Backbone interact. energy: -0.892 local terms energy: -227.507983 where: bonds (distance) C4'-P energy: -45.046 bonds (distance) P-C4' energy: -52.364 flat angles C4'-P-C4' energy: -48.220 flat angles P-C4'-P energy: -36.210 tors. eta vs tors. theta energy: -45.668 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: 2 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -636.177645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.177645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.177645 (E_RNA) where: Base-Base interactions energy: -400.447 where: short stacking energy: -220.338 Base-Backbone interact. energy: 0.151 local terms energy: -235.882604 where: bonds (distance) C4'-P energy: -45.197 bonds (distance) P-C4' energy: -52.090 flat angles C4'-P-C4' energy: -47.133 flat angles P-C4'-P energy: -33.248 tors. eta vs tors. theta energy: -58.215 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: 10 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -549.967334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.967334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.967334 (E_RNA) where: Base-Base interactions energy: -335.505 where: short stacking energy: -168.430 Base-Backbone interact. energy: -0.718 local terms energy: -213.744342 where: bonds (distance) C4'-P energy: -43.315 bonds (distance) P-C4' energy: -48.906 flat angles C4'-P-C4' energy: -47.926 flat angles P-C4'-P energy: -35.885 tors. eta vs tors. theta energy: -37.712 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: 65 Temperature: 1.150000 Total energy: -481.489132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.489132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.489132 (E_RNA) where: Base-Base interactions energy: -282.856 where: short stacking energy: -143.353 Base-Backbone interact. energy: -0.757 local terms energy: -197.876151 where: bonds (distance) C4'-P energy: -41.484 bonds (distance) P-C4' energy: -40.508 flat angles C4'-P-C4' energy: -50.179 flat angles P-C4'-P energy: -28.426 tors. eta vs tors. theta energy: -37.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -460.163305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.163305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.163305 (E_RNA) where: Base-Base interactions energy: -277.037 where: short stacking energy: -134.944 Base-Backbone interact. energy: 0.230 local terms energy: -183.356821 where: bonds (distance) C4'-P energy: -39.260 bonds (distance) P-C4' energy: -45.856 flat angles C4'-P-C4' energy: -47.132 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -32.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -384.845052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.845052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.845052 (E_RNA) where: Base-Base interactions energy: -226.769 where: short stacking energy: -126.718 Base-Backbone interact. energy: -0.362 local terms energy: -157.714045 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -47.353 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -21.910 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: 6 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -311.148773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.148773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.148773 (E_RNA) where: Base-Base interactions energy: -142.591 where: short stacking energy: -88.086 Base-Backbone interact. energy: 2.962 local terms energy: -171.519505 where: bonds (distance) C4'-P energy: -47.225 bonds (distance) P-C4' energy: -44.851 flat angles C4'-P-C4' energy: -36.985 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -20.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -225.468563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.468563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.468563 (E_RNA) where: Base-Base interactions energy: -100.524 where: short stacking energy: -76.102 Base-Backbone interact. energy: 2.882 local terms energy: -127.826088 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -44.961 flat angles C4'-P-C4' energy: -36.179 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -4.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -747.755423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.755423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.755423 (E_RNA) where: Base-Base interactions energy: -501.398 where: short stacking energy: -238.022 Base-Backbone interact. energy: -0.423 local terms energy: -245.933607 where: bonds (distance) C4'-P energy: -47.879 bonds (distance) P-C4' energy: -47.843 flat angles C4'-P-C4' energy: -49.543 flat angles P-C4'-P energy: -30.681 tors. eta vs tors. theta energy: -69.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -712.457268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.457268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.457268 (E_RNA) where: Base-Base interactions energy: -469.381 where: short stacking energy: -239.081 Base-Backbone interact. energy: -1.405 local terms energy: -241.671179 where: bonds (distance) C4'-P energy: -43.869 bonds (distance) P-C4' energy: -50.037 flat angles C4'-P-C4' energy: -54.781 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -65.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -672.513877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.513877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.513877 (E_RNA) where: Base-Base interactions energy: -427.743 where: short stacking energy: -215.837 Base-Backbone interact. energy: -1.310 local terms energy: -243.460609 where: bonds (distance) C4'-P energy: -44.215 bonds (distance) P-C4' energy: -50.930 flat angles C4'-P-C4' energy: -51.229 flat angles P-C4'-P energy: -33.240 tors. eta vs tors. theta energy: -63.846 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: 4 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -575.255495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.255495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.255495 (E_RNA) where: Base-Base interactions energy: -374.691 where: short stacking energy: -167.342 Base-Backbone interact. energy: 0.627 local terms energy: -201.191738 where: bonds (distance) C4'-P energy: -41.070 bonds (distance) P-C4' energy: -46.109 flat angles C4'-P-C4' energy: -39.564 flat angles P-C4'-P energy: -33.924 tors. eta vs tors. theta energy: -40.524 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: 10 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -546.864820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.864820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.864820 (E_RNA) where: Base-Base interactions energy: -345.878 where: short stacking energy: -164.365 Base-Backbone interact. energy: -0.475 local terms energy: -200.512372 where: bonds (distance) C4'-P energy: -42.692 bonds (distance) P-C4' energy: -50.978 flat angles C4'-P-C4' energy: -41.326 flat angles P-C4'-P energy: -26.964 tors. eta vs tors. theta energy: -38.553 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: 8 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -447.788363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.788363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.788363 (E_RNA) where: Base-Base interactions energy: -267.619 where: short stacking energy: -140.054 Base-Backbone interact. energy: 0.830 local terms energy: -180.999814 where: bonds (distance) C4'-P energy: -34.114 bonds (distance) P-C4' energy: -45.637 flat angles C4'-P-C4' energy: -40.027 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -38.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -402.952647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.952647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.952647 (E_RNA) where: Base-Base interactions energy: -227.310 where: short stacking energy: -126.390 Base-Backbone interact. energy: 2.498 local terms energy: -178.140094 where: bonds (distance) C4'-P energy: -45.616 bonds (distance) P-C4' energy: -42.768 flat angles C4'-P-C4' energy: -39.457 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -23.829 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: 5 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -376.627453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.627453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.627453 (E_RNA) where: Base-Base interactions energy: -217.591 where: short stacking energy: -116.556 Base-Backbone interact. energy: -0.256 local terms energy: -158.779601 where: bonds (distance) C4'-P energy: -46.951 bonds (distance) P-C4' energy: -35.983 flat angles C4'-P-C4' energy: -43.457 flat angles P-C4'-P energy: -19.722 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: 9, replica: 6 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -293.912274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.912274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.912274 (E_RNA) where: Base-Base interactions energy: -140.220 where: short stacking energy: -77.073 Base-Backbone interact. energy: -1.553 local terms energy: -152.138845 where: bonds (distance) C4'-P energy: -44.486 bonds (distance) P-C4' energy: -41.761 flat angles C4'-P-C4' energy: -37.795 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -4.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -219.882845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.882845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.882845 (E_RNA) where: Base-Base interactions energy: -91.157 where: short stacking energy: -74.175 Base-Backbone interact. energy: 0.522 local terms energy: -129.247933 where: bonds (distance) C4'-P energy: -36.466 bonds (distance) P-C4' energy: -45.226 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: 1.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -746.734708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.734708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.734708 (E_RNA) where: Base-Base interactions energy: -490.765 where: short stacking energy: -226.337 Base-Backbone interact. energy: -0.996 local terms energy: -254.974168 where: bonds (distance) C4'-P energy: -51.609 bonds (distance) P-C4' energy: -51.810 flat angles C4'-P-C4' energy: -53.166 flat angles P-C4'-P energy: -30.125 tors. eta vs tors. theta energy: -68.264 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: 1 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -710.220032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.220032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.220032 (E_RNA) where: Base-Base interactions energy: -464.441 where: short stacking energy: -234.731 Base-Backbone interact. energy: -0.400 local terms energy: -245.378950 where: bonds (distance) C4'-P energy: -43.012 bonds (distance) P-C4' energy: -47.745 flat angles C4'-P-C4' energy: -54.378 flat angles P-C4'-P energy: -33.262 tors. eta vs tors. theta energy: -66.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -665.386488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.386488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.386488 (E_RNA) where: Base-Base interactions energy: -430.932 where: short stacking energy: -217.982 Base-Backbone interact. energy: -0.251 local terms energy: -234.203323 where: bonds (distance) C4'-P energy: -47.705 bonds (distance) P-C4' energy: -43.903 flat angles C4'-P-C4' energy: -51.568 flat angles P-C4'-P energy: -26.922 tors. eta vs tors. theta energy: -64.105 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: 4, replica: 4 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -601.224554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.224554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.224554 (E_RNA) where: Base-Base interactions energy: -384.368 where: short stacking energy: -177.135 Base-Backbone interact. energy: -0.771 local terms energy: -216.086018 where: bonds (distance) C4'-P energy: -42.984 bonds (distance) P-C4' energy: -49.706 flat angles C4'-P-C4' energy: -46.124 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -50.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -483.402282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.402282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.402282 (E_RNA) where: Base-Base interactions energy: -299.536 where: short stacking energy: -138.118 Base-Backbone interact. energy: -2.196 local terms energy: -181.669654 where: bonds (distance) C4'-P energy: -37.385 bonds (distance) P-C4' energy: -41.407 flat angles C4'-P-C4' energy: -36.700 flat angles P-C4'-P energy: -37.556 tors. eta vs tors. theta energy: -28.622 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: 7 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -438.589766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.589766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.589766 (E_RNA) where: Base-Base interactions energy: -232.723 where: short stacking energy: -135.651 Base-Backbone interact. energy: -0.478 local terms energy: -205.388571 where: bonds (distance) C4'-P energy: -51.475 bonds (distance) P-C4' energy: -38.869 flat angles C4'-P-C4' energy: -47.647 flat angles P-C4'-P energy: -36.167 tors. eta vs tors. theta energy: -31.231 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: 67 Temperature: 1.200000 Total energy: -411.085028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.085028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.085028 (E_RNA) where: Base-Base interactions energy: -233.282 where: short stacking energy: -131.027 Base-Backbone interact. energy: -0.444 local terms energy: -177.359216 where: bonds (distance) C4'-P energy: -45.593 bonds (distance) P-C4' energy: -51.467 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -29.304 tors. eta vs tors. theta energy: -21.520 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: 8, replica: 5 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -375.231401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.231401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.231401 (E_RNA) where: Base-Base interactions energy: -215.967 where: short stacking energy: -115.246 Base-Backbone interact. energy: -0.237 local terms energy: -159.027268 where: bonds (distance) C4'-P energy: -31.686 bonds (distance) P-C4' energy: -38.476 flat angles C4'-P-C4' energy: -45.561 flat angles P-C4'-P energy: -33.612 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: 9, replica: 6 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -308.839188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.839188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.839188 (E_RNA) where: Base-Base interactions energy: -142.228 where: short stacking energy: -82.532 Base-Backbone interact. energy: -1.080 local terms energy: -165.531438 where: bonds (distance) C4'-P energy: -39.627 bonds (distance) P-C4' energy: -52.805 flat angles C4'-P-C4' energy: -35.227 flat angles P-C4'-P energy: -27.830 tors. eta vs tors. theta energy: -10.042 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: 10, replica: 9 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -209.070327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.070327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.070327 (E_RNA) where: Base-Base interactions energy: -64.826 where: short stacking energy: -56.662 Base-Backbone interact. energy: 3.504 local terms energy: -147.748215 where: bonds (distance) C4'-P energy: -45.803 bonds (distance) P-C4' energy: -43.186 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -2.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -750.497481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.497481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.497481 (E_RNA) where: Base-Base interactions energy: -503.974 where: short stacking energy: -219.101 Base-Backbone interact. energy: -0.962 local terms energy: -245.561970 where: bonds (distance) C4'-P energy: -49.109 bonds (distance) P-C4' energy: -48.787 flat angles C4'-P-C4' energy: -53.230 flat angles P-C4'-P energy: -31.516 tors. eta vs tors. theta energy: -62.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -674.588201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.588201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.588201 (E_RNA) where: Base-Base interactions energy: -438.433 where: short stacking energy: -217.057 Base-Backbone interact. energy: -0.778 local terms energy: -235.376611 where: bonds (distance) C4'-P energy: -39.258 bonds (distance) P-C4' energy: -45.903 flat angles C4'-P-C4' energy: -62.679 flat angles P-C4'-P energy: -33.306 tors. eta vs tors. theta energy: -54.230 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: 3, replica: 2 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -684.173260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.173260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.173260 (E_RNA) where: Base-Base interactions energy: -437.810 where: short stacking energy: -235.918 Base-Backbone interact. energy: -1.187 local terms energy: -245.176489 where: bonds (distance) C4'-P energy: -44.252 bonds (distance) P-C4' energy: -47.236 flat angles C4'-P-C4' energy: -54.316 flat angles P-C4'-P energy: -30.332 tors. eta vs tors. theta energy: -69.041 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: 68 Temperature: 1.050000 Total energy: -630.342678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.342678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.342678 (E_RNA) where: Base-Base interactions energy: -428.605 where: short stacking energy: -205.474 Base-Backbone interact. energy: -0.389 local terms energy: -201.348912 where: bonds (distance) C4'-P energy: -47.380 bonds (distance) P-C4' energy: -38.172 flat angles C4'-P-C4' energy: -41.810 flat angles P-C4'-P energy: -32.039 tors. eta vs tors. theta energy: -41.948 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: 5, replica: 10 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -534.921878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.921878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.921878 (E_RNA) where: Base-Base interactions energy: -331.519 where: short stacking energy: -161.715 Base-Backbone interact. energy: -0.351 local terms energy: -203.052137 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -46.958 flat angles C4'-P-C4' energy: -38.766 flat angles P-C4'-P energy: -33.615 tors. eta vs tors. theta energy: -44.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -471.990136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.990136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.990136 (E_RNA) where: Base-Base interactions energy: -266.180 where: short stacking energy: -147.347 Base-Backbone interact. energy: -1.681 local terms energy: -204.129086 where: bonds (distance) C4'-P energy: -44.426 bonds (distance) P-C4' energy: -45.857 flat angles C4'-P-C4' energy: -48.938 flat angles P-C4'-P energy: -29.373 tors. eta vs tors. theta energy: -35.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -428.621476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.621476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.621476 (E_RNA) where: Base-Base interactions energy: -232.983 where: short stacking energy: -127.076 Base-Backbone interact. energy: -0.506 local terms energy: -195.132578 where: bonds (distance) C4'-P energy: -43.106 bonds (distance) P-C4' energy: -38.032 flat angles C4'-P-C4' energy: -47.915 flat angles P-C4'-P energy: -35.587 tors. eta vs tors. theta energy: -30.493 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: 8, replica: 5 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -383.760708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.760708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.760708 (E_RNA) where: Base-Base interactions energy: -216.330 where: short stacking energy: -114.171 Base-Backbone interact. energy: -0.844 local terms energy: -166.587411 where: bonds (distance) C4'-P energy: -34.495 bonds (distance) P-C4' energy: -44.979 flat angles C4'-P-C4' energy: -41.744 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -18.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -298.102664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.102664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.102664 (E_RNA) where: Base-Base interactions energy: -138.039 where: short stacking energy: -81.976 Base-Backbone interact. energy: -0.818 local terms energy: -159.245848 where: bonds (distance) C4'-P energy: -42.775 bonds (distance) P-C4' energy: -44.778 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -33.204 tors. eta vs tors. theta energy: -10.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -206.385804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.385804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.385804 (E_RNA) where: Base-Base interactions energy: -100.014 where: short stacking energy: -58.689 Base-Backbone interact. energy: -0.185 local terms energy: -106.186824 where: bonds (distance) C4'-P energy: -36.391 bonds (distance) P-C4' energy: -32.977 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: 11.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -769.147352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.147352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.147352 (E_RNA) where: Base-Base interactions energy: -530.303 where: short stacking energy: -227.565 Base-Backbone interact. energy: 2.963 local terms energy: -241.807079 where: bonds (distance) C4'-P energy: -44.297 bonds (distance) P-C4' energy: -55.937 flat angles C4'-P-C4' energy: -45.683 flat angles P-C4'-P energy: -30.438 tors. eta vs tors. theta energy: -65.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -714.963864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.963864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.963864 (E_RNA) where: Base-Base interactions energy: -442.896 where: short stacking energy: -234.898 Base-Backbone interact. energy: -0.859 local terms energy: -271.209243 where: bonds (distance) C4'-P energy: -55.663 bonds (distance) P-C4' energy: -48.564 flat angles C4'-P-C4' energy: -57.285 flat angles P-C4'-P energy: -36.135 tors. eta vs tors. theta energy: -73.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -670.366422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.366422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.366422 (E_RNA) where: Base-Base interactions energy: -446.143 where: short stacking energy: -205.231 Base-Backbone interact. energy: -0.487 local terms energy: -223.735878 where: bonds (distance) C4'-P energy: -36.603 bonds (distance) P-C4' energy: -45.051 flat angles C4'-P-C4' energy: -55.209 flat angles P-C4'-P energy: -29.054 tors. eta vs tors. theta energy: -57.820 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: 69 Temperature: 1.050000 Total energy: -606.144762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.144762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.144762 (E_RNA) where: Base-Base interactions energy: -404.650 where: short stacking energy: -185.416 Base-Backbone interact. energy: 1.627 local terms energy: -203.122350 where: bonds (distance) C4'-P energy: -43.357 bonds (distance) P-C4' energy: -38.327 flat angles C4'-P-C4' energy: -46.938 flat angles P-C4'-P energy: -29.416 tors. eta vs tors. theta energy: -45.084 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: 5, replica: 10 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -547.054079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.054079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.054079 (E_RNA) where: Base-Base interactions energy: -344.506 where: short stacking energy: -154.304 Base-Backbone interact. energy: -0.668 local terms energy: -201.879808 where: bonds (distance) C4'-P energy: -47.579 bonds (distance) P-C4' energy: -50.831 flat angles C4'-P-C4' energy: -43.881 flat angles P-C4'-P energy: -28.143 tors. eta vs tors. theta energy: -31.445 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: 8 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -469.993564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.993564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.993564 (E_RNA) where: Base-Base interactions energy: -277.348 where: short stacking energy: -125.000 Base-Backbone interact. energy: 2.068 local terms energy: -194.713254 where: bonds (distance) C4'-P energy: -48.986 bonds (distance) P-C4' energy: -47.123 flat angles C4'-P-C4' energy: -38.589 flat angles P-C4'-P energy: -37.988 tors. eta vs tors. theta energy: -22.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -470.903159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.903159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.903159 (E_RNA) where: Base-Base interactions energy: -274.798 where: short stacking energy: -126.292 Base-Backbone interact. energy: -0.195 local terms energy: -195.909186 where: bonds (distance) C4'-P energy: -44.790 bonds (distance) P-C4' energy: -45.010 flat angles C4'-P-C4' energy: -53.212 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -28.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -329.056570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.056570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.056570 (E_RNA) where: Base-Base interactions energy: -153.602 where: short stacking energy: -90.911 Base-Backbone interact. energy: -1.948 local terms energy: -173.506525 where: bonds (distance) C4'-P energy: -41.334 bonds (distance) P-C4' energy: -44.538 flat angles C4'-P-C4' energy: -52.704 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -9.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -273.104671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.104671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.104671 (E_RNA) where: Base-Base interactions energy: -122.112 where: short stacking energy: -75.927 Base-Backbone interact. energy: -1.423 local terms energy: -149.570136 where: bonds (distance) C4'-P energy: -39.228 bonds (distance) P-C4' energy: -45.827 flat angles C4'-P-C4' energy: -40.862 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: 3.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -234.157249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.157249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.157249 (E_RNA) where: Base-Base interactions energy: -97.537 where: short stacking energy: -56.752 Base-Backbone interact. energy: -1.827 local terms energy: -134.793162 where: bonds (distance) C4'-P energy: -38.079 bonds (distance) P-C4' energy: -42.770 flat angles C4'-P-C4' energy: -37.422 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: 4.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -736.163503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.163503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.163503 (E_RNA) where: Base-Base interactions energy: -487.207 where: short stacking energy: -222.782 Base-Backbone interact. energy: 2.869 local terms energy: -251.826241 where: bonds (distance) C4'-P energy: -43.483 bonds (distance) P-C4' energy: -47.459 flat angles C4'-P-C4' energy: -56.818 flat angles P-C4'-P energy: -40.671 tors. eta vs tors. theta energy: -63.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -665.493783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.493783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.493783 (E_RNA) where: Base-Base interactions energy: -427.168 where: short stacking energy: -223.270 Base-Backbone interact. energy: 0.549 local terms energy: -238.874165 where: bonds (distance) C4'-P energy: -47.315 bonds (distance) P-C4' energy: -35.530 flat angles C4'-P-C4' energy: -60.556 flat angles P-C4'-P energy: -32.067 tors. eta vs tors. theta energy: -63.407 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: 1 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -691.256454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.256454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.256454 (E_RNA) where: Base-Base interactions energy: -441.006 where: short stacking energy: -208.859 Base-Backbone interact. energy: -1.142 local terms energy: -249.108623 where: bonds (distance) C4'-P energy: -41.254 bonds (distance) P-C4' energy: -54.348 flat angles C4'-P-C4' energy: -46.918 flat angles P-C4'-P energy: -38.602 tors. eta vs tors. theta energy: -67.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -631.015378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.015378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.015378 (E_RNA) where: Base-Base interactions energy: -416.530 where: short stacking energy: -189.393 Base-Backbone interact. energy: -0.550 local terms energy: -213.935226 where: bonds (distance) C4'-P energy: -38.686 bonds (distance) P-C4' energy: -45.046 flat angles C4'-P-C4' energy: -47.412 flat angles P-C4'-P energy: -35.935 tors. eta vs tors. theta energy: -46.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -572.044804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.044804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.044804 (E_RNA) where: Base-Base interactions energy: -372.885 where: short stacking energy: -181.201 Base-Backbone interact. energy: 0.722 local terms energy: -199.881986 where: bonds (distance) C4'-P energy: -40.701 bonds (distance) P-C4' energy: -47.203 flat angles C4'-P-C4' energy: -46.154 flat angles P-C4'-P energy: -26.534 tors. eta vs tors. theta energy: -39.290 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: 8 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -450.311920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.311920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.311920 (E_RNA) where: Base-Base interactions energy: -256.572 where: short stacking energy: -133.523 Base-Backbone interact. energy: -0.149 local terms energy: -193.591150 where: bonds (distance) C4'-P energy: -42.023 bonds (distance) P-C4' energy: -42.756 flat angles C4'-P-C4' energy: -46.061 flat angles P-C4'-P energy: -29.557 tors. eta vs tors. theta energy: -33.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -461.202469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.202469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.202469 (E_RNA) where: Base-Base interactions energy: -268.233 where: short stacking energy: -136.022 Base-Backbone interact. energy: -1.869 local terms energy: -191.100468 where: bonds (distance) C4'-P energy: -43.245 bonds (distance) P-C4' energy: -43.175 flat angles C4'-P-C4' energy: -43.990 flat angles P-C4'-P energy: -32.190 tors. eta vs tors. theta energy: -28.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -321.261447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.261447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.261447 (E_RNA) where: Base-Base interactions energy: -151.227 where: short stacking energy: -104.470 Base-Backbone interact. energy: -2.601 local terms energy: -167.433893 where: bonds (distance) C4'-P energy: -33.894 bonds (distance) P-C4' energy: -51.302 flat angles C4'-P-C4' energy: -47.955 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: -7.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -304.332715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.332715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.332715 (E_RNA) where: Base-Base interactions energy: -155.938 where: short stacking energy: -102.697 Base-Backbone interact. energy: -1.413 local terms energy: -146.981542 where: bonds (distance) C4'-P energy: -34.723 bonds (distance) P-C4' energy: -43.007 flat angles C4'-P-C4' energy: -36.359 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -16.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -218.078946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.078946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.078946 (E_RNA) where: Base-Base interactions energy: -65.712 where: short stacking energy: -65.068 Base-Backbone interact. energy: -1.146 local terms energy: -151.220881 where: bonds (distance) C4'-P energy: -43.475 bonds (distance) P-C4' energy: -34.629 flat angles C4'-P-C4' energy: -47.070 flat angles P-C4'-P energy: -28.965 tors. eta vs tors. theta energy: 2.919 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: 3 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -761.949608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.949608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.949608 (E_RNA) where: Base-Base interactions energy: -503.001 where: short stacking energy: -229.727 Base-Backbone interact. energy: 0.432 local terms energy: -259.380423 where: bonds (distance) C4'-P energy: -48.055 bonds (distance) P-C4' energy: -53.482 flat angles C4'-P-C4' energy: -55.937 flat angles P-C4'-P energy: -34.671 tors. eta vs tors. theta energy: -67.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -718.313795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.313795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.313795 (E_RNA) where: Base-Base interactions energy: -470.075 where: short stacking energy: -228.732 Base-Backbone interact. energy: -0.670 local terms energy: -247.568623 where: bonds (distance) C4'-P energy: -41.446 bonds (distance) P-C4' energy: -55.416 flat angles C4'-P-C4' energy: -47.606 flat angles P-C4'-P energy: -32.495 tors. eta vs tors. theta energy: -70.605 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: 2 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -651.510456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.510456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.510456 (E_RNA) where: Base-Base interactions energy: -414.315 where: short stacking energy: -208.700 Base-Backbone interact. energy: -0.253 local terms energy: -236.941682 where: bonds (distance) C4'-P energy: -45.385 bonds (distance) P-C4' energy: -48.705 flat angles C4'-P-C4' energy: -47.702 flat angles P-C4'-P energy: -29.846 tors. eta vs tors. theta energy: -65.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -655.166586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.166586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.166586 (E_RNA) where: Base-Base interactions energy: -428.524 where: short stacking energy: -207.143 Base-Backbone interact. energy: -0.561 local terms energy: -226.081682 where: bonds (distance) C4'-P energy: -48.275 bonds (distance) P-C4' energy: -48.421 flat angles C4'-P-C4' energy: -46.705 flat angles P-C4'-P energy: -28.358 tors. eta vs tors. theta energy: -54.322 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: 4 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -588.245482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.245482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.245482 (E_RNA) where: Base-Base interactions energy: -394.549 where: short stacking energy: -198.258 Base-Backbone interact. energy: -0.861 local terms energy: -192.835180 where: bonds (distance) C4'-P energy: -40.606 bonds (distance) P-C4' energy: -37.753 flat angles C4'-P-C4' energy: -38.426 flat angles P-C4'-P energy: -28.091 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: 6, replica: 7 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -514.590636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.590636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.590636 (E_RNA) where: Base-Base interactions energy: -314.425 where: short stacking energy: -171.521 Base-Backbone interact. energy: -0.747 local terms energy: -199.418881 where: bonds (distance) C4'-P energy: -43.007 bonds (distance) P-C4' energy: -50.469 flat angles C4'-P-C4' energy: -37.523 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -42.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -429.982540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.982540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.982540 (E_RNA) where: Base-Base interactions energy: -254.947 where: short stacking energy: -134.627 Base-Backbone interact. energy: -0.727 local terms energy: -174.309028 where: bonds (distance) C4'-P energy: -37.359 bonds (distance) P-C4' energy: -44.171 flat angles C4'-P-C4' energy: -43.559 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -30.552 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: 8, replica: 6 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -335.245334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.245334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.245334 (E_RNA) where: Base-Base interactions energy: -179.775 where: short stacking energy: -101.908 Base-Backbone interact. energy: -0.645 local terms energy: -154.825540 where: bonds (distance) C4'-P energy: -35.651 bonds (distance) P-C4' energy: -30.877 flat angles C4'-P-C4' energy: -44.082 flat angles P-C4'-P energy: -26.354 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: 9, replica: 5 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -310.812153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.812153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.812153 (E_RNA) where: Base-Base interactions energy: -161.324 where: short stacking energy: -105.906 Base-Backbone interact. energy: -0.410 local terms energy: -149.077643 where: bonds (distance) C4'-P energy: -30.664 bonds (distance) P-C4' energy: -36.721 flat angles C4'-P-C4' energy: -37.952 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -18.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -218.804050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.804050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.804050 (E_RNA) where: Base-Base interactions energy: -69.720 where: short stacking energy: -59.801 Base-Backbone interact. energy: 0.921 local terms energy: -150.005586 where: bonds (distance) C4'-P energy: -46.620 bonds (distance) P-C4' energy: -35.237 flat angles C4'-P-C4' energy: -39.881 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -1.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -735.285399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.285399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.285399 (E_RNA) where: Base-Base interactions energy: -485.959 where: short stacking energy: -231.469 Base-Backbone interact. energy: -1.081 local terms energy: -248.245181 where: bonds (distance) C4'-P energy: -47.036 bonds (distance) P-C4' energy: -55.574 flat angles C4'-P-C4' energy: -47.104 flat angles P-C4'-P energy: -37.976 tors. eta vs tors. theta energy: -60.555 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: 1 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -731.150142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.150142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.150142 (E_RNA) where: Base-Base interactions energy: -478.066 where: short stacking energy: -242.986 Base-Backbone interact. energy: -0.997 local terms energy: -252.086862 where: bonds (distance) C4'-P energy: -45.371 bonds (distance) P-C4' energy: -49.897 flat angles C4'-P-C4' energy: -49.088 flat angles P-C4'-P energy: -33.019 tors. eta vs tors. theta energy: -74.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -672.705403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.705403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.705403 (E_RNA) where: Base-Base interactions energy: -427.737 where: short stacking energy: -225.030 Base-Backbone interact. energy: -0.942 local terms energy: -244.026491 where: bonds (distance) C4'-P energy: -48.028 bonds (distance) P-C4' energy: -45.568 flat angles C4'-P-C4' energy: -53.794 flat angles P-C4'-P energy: -32.527 tors. eta vs tors. theta energy: -64.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -644.443598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.443598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.443598 (E_RNA) where: Base-Base interactions energy: -411.156 where: short stacking energy: -199.750 Base-Backbone interact. energy: -0.480 local terms energy: -232.807606 where: bonds (distance) C4'-P energy: -48.410 bonds (distance) P-C4' energy: -46.002 flat angles C4'-P-C4' energy: -47.154 flat angles P-C4'-P energy: -32.219 tors. eta vs tors. theta energy: -59.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -613.982708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.982708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.982708 (E_RNA) where: Base-Base interactions energy: -391.720 where: short stacking energy: -191.299 Base-Backbone interact. energy: -1.449 local terms energy: -220.814494 where: bonds (distance) C4'-P energy: -44.589 bonds (distance) P-C4' energy: -45.151 flat angles C4'-P-C4' energy: -44.234 flat angles P-C4'-P energy: -32.314 tors. eta vs tors. theta energy: -54.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -485.715864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.715864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.715864 (E_RNA) where: Base-Base interactions energy: -291.516 where: short stacking energy: -144.422 Base-Backbone interact. energy: -0.100 local terms energy: -194.100032 where: bonds (distance) C4'-P energy: -44.047 bonds (distance) P-C4' energy: -39.390 flat angles C4'-P-C4' energy: -40.386 flat angles P-C4'-P energy: -36.620 tors. eta vs tors. theta energy: -33.657 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: 7, replica: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -466.543549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.543549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.543549 (E_RNA) where: Base-Base interactions energy: -299.560 where: short stacking energy: -147.698 Base-Backbone interact. energy: 1.786 local terms energy: -168.769493 where: bonds (distance) C4'-P energy: -40.493 bonds (distance) P-C4' energy: -40.434 flat angles C4'-P-C4' energy: -37.992 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -26.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -308.674126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.674126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.674126 (E_RNA) where: Base-Base interactions energy: -138.600 where: short stacking energy: -91.524 Base-Backbone interact. energy: 4.280 local terms energy: -174.354123 where: bonds (distance) C4'-P energy: -40.825 bonds (distance) P-C4' energy: -44.476 flat angles C4'-P-C4' energy: -47.258 flat angles P-C4'-P energy: -32.477 tors. eta vs tors. theta energy: -9.318 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: 5 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -283.318672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.318672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.318672 (E_RNA) where: Base-Base interactions energy: -148.879 where: short stacking energy: -83.185 Base-Backbone interact. energy: 0.285 local terms energy: -134.724722 where: bonds (distance) C4'-P energy: -44.106 bonds (distance) P-C4' energy: -49.154 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: 1.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -214.564488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.564488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.564488 (E_RNA) where: Base-Base interactions energy: -93.769 where: short stacking energy: -46.295 Base-Backbone interact. energy: -1.041 local terms energy: -119.753981 where: bonds (distance) C4'-P energy: -38.411 bonds (distance) P-C4' energy: -35.607 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: 6.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -735.084547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.084547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.084547 (E_RNA) where: Base-Base interactions energy: -482.449 where: short stacking energy: -243.079 Base-Backbone interact. energy: -1.684 local terms energy: -250.950919 where: bonds (distance) C4'-P energy: -46.312 bonds (distance) P-C4' energy: -51.774 flat angles C4'-P-C4' energy: -53.489 flat angles P-C4'-P energy: -34.511 tors. eta vs tors. theta energy: -64.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -689.817436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.817436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.817436 (E_RNA) where: Base-Base interactions energy: -436.439 where: short stacking energy: -222.989 Base-Backbone interact. energy: -1.013 local terms energy: -252.365384 where: bonds (distance) C4'-P energy: -46.102 bonds (distance) P-C4' energy: -49.071 flat angles C4'-P-C4' energy: -47.790 flat angles P-C4'-P energy: -37.814 tors. eta vs tors. theta energy: -71.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -677.864718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.864718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.864718 (E_RNA) where: Base-Base interactions energy: -437.622 where: short stacking energy: -223.740 Base-Backbone interact. energy: -0.563 local terms energy: -239.679792 where: bonds (distance) C4'-P energy: -46.060 bonds (distance) P-C4' energy: -32.508 flat angles C4'-P-C4' energy: -53.187 flat angles P-C4'-P energy: -40.068 tors. eta vs tors. theta energy: -67.857 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: 10 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -613.085868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.085868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.085868 (E_RNA) where: Base-Base interactions energy: -405.952 where: short stacking energy: -195.742 Base-Backbone interact. energy: 2.336 local terms energy: -209.470709 where: bonds (distance) C4'-P energy: -37.588 bonds (distance) P-C4' energy: -48.957 flat angles C4'-P-C4' energy: -52.969 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -45.760 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: 4 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -619.813687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.813687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.813687 (E_RNA) where: Base-Base interactions energy: -407.677 where: short stacking energy: -181.429 Base-Backbone interact. energy: -0.944 local terms energy: -211.192449 where: bonds (distance) C4'-P energy: -40.431 bonds (distance) P-C4' energy: -39.673 flat angles C4'-P-C4' energy: -46.321 flat angles P-C4'-P energy: -40.935 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: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -488.942505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.942505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.942505 (E_RNA) where: Base-Base interactions energy: -297.346 where: short stacking energy: -151.306 Base-Backbone interact. energy: -0.397 local terms energy: -191.199546 where: bonds (distance) C4'-P energy: -39.802 bonds (distance) P-C4' energy: -42.104 flat angles C4'-P-C4' energy: -39.255 flat angles P-C4'-P energy: -31.578 tors. eta vs tors. theta energy: -38.460 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: 7, replica: 7 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -482.951379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.951379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.951379 (E_RNA) where: Base-Base interactions energy: -298.573 where: short stacking energy: -140.312 Base-Backbone interact. energy: 0.430 local terms energy: -184.808944 where: bonds (distance) C4'-P energy: -42.391 bonds (distance) P-C4' energy: -41.899 flat angles C4'-P-C4' energy: -48.135 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -33.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -288.361194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.361194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.361194 (E_RNA) where: Base-Base interactions energy: -149.146 where: short stacking energy: -104.883 Base-Backbone interact. energy: -0.657 local terms energy: -138.558314 where: bonds (distance) C4'-P energy: -37.898 bonds (distance) P-C4' energy: -42.147 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -7.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -311.671845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.671845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.671845 (E_RNA) where: Base-Base interactions energy: -150.275 where: short stacking energy: -87.834 Base-Backbone interact. energy: 0.143 local terms energy: -161.540353 where: bonds (distance) C4'-P energy: -53.969 bonds (distance) P-C4' energy: -45.610 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -13.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -229.656325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.656325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.656325 (E_RNA) where: Base-Base interactions energy: -81.528 where: short stacking energy: -64.373 Base-Backbone interact. energy: -1.248 local terms energy: -146.879474 where: bonds (distance) C4'-P energy: -52.426 bonds (distance) P-C4' energy: -40.741 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -31.667 tors. eta vs tors. theta energy: 1.637 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: 3 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -728.320088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.320088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.320088 (E_RNA) where: Base-Base interactions energy: -483.518 where: short stacking energy: -220.330 Base-Backbone interact. energy: -0.698 local terms energy: -244.104183 where: bonds (distance) C4'-P energy: -44.697 bonds (distance) P-C4' energy: -53.430 flat angles C4'-P-C4' energy: -47.036 flat angles P-C4'-P energy: -38.190 tors. eta vs tors. theta energy: -60.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -687.055157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.055157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.055157 (E_RNA) where: Base-Base interactions energy: -440.198 where: short stacking energy: -217.909 Base-Backbone interact. energy: -0.304 local terms energy: -246.553158 where: bonds (distance) C4'-P energy: -44.204 bonds (distance) P-C4' energy: -50.193 flat angles C4'-P-C4' energy: -51.984 flat angles P-C4'-P energy: -37.460 tors. eta vs tors. theta energy: -62.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -676.665228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.665228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.665228 (E_RNA) where: Base-Base interactions energy: -427.256 where: short stacking energy: -209.729 Base-Backbone interact. energy: -0.268 local terms energy: -249.141572 where: bonds (distance) C4'-P energy: -48.731 bonds (distance) P-C4' energy: -50.677 flat angles C4'-P-C4' energy: -50.593 flat angles P-C4'-P energy: -39.337 tors. eta vs tors. theta energy: -59.803 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: 74 Temperature: 1.050000 Total energy: -653.783040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.783040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.783040 (E_RNA) where: Base-Base interactions energy: -422.426 where: short stacking energy: -200.100 Base-Backbone interact. energy: -0.953 local terms energy: -230.403726 where: bonds (distance) C4'-P energy: -43.030 bonds (distance) P-C4' energy: -44.486 flat angles C4'-P-C4' energy: -54.027 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -62.858 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: 5, replica: 4 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -601.694081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.694081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.694081 (E_RNA) where: Base-Base interactions energy: -392.501 where: short stacking energy: -171.180 Base-Backbone interact. energy: -1.524 local terms energy: -207.669029 where: bonds (distance) C4'-P energy: -45.253 bonds (distance) P-C4' energy: -46.483 flat angles C4'-P-C4' energy: -46.615 flat angles P-C4'-P energy: -31.259 tors. eta vs tors. theta energy: -38.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -486.643629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.643629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.643629 (E_RNA) where: Base-Base interactions energy: -303.958 where: short stacking energy: -135.968 Base-Backbone interact. energy: -1.068 local terms energy: -181.617740 where: bonds (distance) C4'-P energy: -35.616 bonds (distance) P-C4' energy: -43.667 flat angles C4'-P-C4' energy: -41.852 flat angles P-C4'-P energy: -32.705 tors. eta vs tors. theta energy: -27.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -499.932610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.932610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.932610 (E_RNA) where: Base-Base interactions energy: -320.411 where: short stacking energy: -167.447 Base-Backbone interact. energy: 0.776 local terms energy: -180.297133 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -47.478 flat angles C4'-P-C4' energy: -41.975 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -36.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -338.054282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.054282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.054282 (E_RNA) where: Base-Base interactions energy: -166.597 where: short stacking energy: -100.228 Base-Backbone interact. energy: -1.274 local terms energy: -170.183174 where: bonds (distance) C4'-P energy: -53.952 bonds (distance) P-C4' energy: -37.815 flat angles C4'-P-C4' energy: -40.614 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -17.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -320.771716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.771716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.771716 (E_RNA) where: Base-Base interactions energy: -163.691 where: short stacking energy: -101.376 Base-Backbone interact. energy: 0.483 local terms energy: -157.564184 where: bonds (distance) C4'-P energy: -35.869 bonds (distance) P-C4' energy: -41.507 flat angles C4'-P-C4' energy: -41.709 flat angles P-C4'-P energy: -30.654 tors. eta vs tors. theta energy: -7.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -205.067382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.067382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.067382 (E_RNA) where: Base-Base interactions energy: -65.750 where: short stacking energy: -65.360 Base-Backbone interact. energy: 1.442 local terms energy: -140.759463 where: bonds (distance) C4'-P energy: -41.668 bonds (distance) P-C4' energy: -44.711 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: 3.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -724.547107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.547107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.547107 (E_RNA) where: Base-Base interactions energy: -488.134 where: short stacking energy: -200.150 Base-Backbone interact. energy: -1.341 local terms energy: -235.072035 where: bonds (distance) C4'-P energy: -47.205 bonds (distance) P-C4' energy: -56.676 flat angles C4'-P-C4' energy: -48.522 flat angles P-C4'-P energy: -27.762 tors. eta vs tors. theta energy: -54.907 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: 1 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -677.872939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.872939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.872939 (E_RNA) where: Base-Base interactions energy: -429.189 where: short stacking energy: -212.338 Base-Backbone interact. energy: 0.703 local terms energy: -249.387082 where: bonds (distance) C4'-P energy: -50.002 bonds (distance) P-C4' energy: -47.586 flat angles C4'-P-C4' energy: -55.959 flat angles P-C4'-P energy: -29.345 tors. eta vs tors. theta energy: -66.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -680.013983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.013983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.013983 (E_RNA) where: Base-Base interactions energy: -430.276 where: short stacking energy: -232.884 Base-Backbone interact. energy: -0.233 local terms energy: -249.505137 where: bonds (distance) C4'-P energy: -44.194 bonds (distance) P-C4' energy: -50.309 flat angles C4'-P-C4' energy: -49.134 flat angles P-C4'-P energy: -38.911 tors. eta vs tors. theta energy: -66.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -647.204549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.204549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.204549 (E_RNA) where: Base-Base interactions energy: -437.641 where: short stacking energy: -187.677 Base-Backbone interact. energy: 0.085 local terms energy: -209.648299 where: bonds (distance) C4'-P energy: -41.264 bonds (distance) P-C4' energy: -45.085 flat angles C4'-P-C4' energy: -54.385 flat angles P-C4'-P energy: -28.833 tors. eta vs tors. theta energy: -40.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -591.113705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.113705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.113705 (E_RNA) where: Base-Base interactions energy: -401.792 where: short stacking energy: -191.732 Base-Backbone interact. energy: -0.156 local terms energy: -189.165445 where: bonds (distance) C4'-P energy: -45.388 bonds (distance) P-C4' energy: -35.383 flat angles C4'-P-C4' energy: -39.252 flat angles P-C4'-P energy: -30.354 tors. eta vs tors. theta energy: -38.788 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: 7 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -509.441267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.441267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.441267 (E_RNA) where: Base-Base interactions energy: -305.172 where: short stacking energy: -144.499 Base-Backbone interact. energy: -0.625 local terms energy: -203.644825 where: bonds (distance) C4'-P energy: -43.462 bonds (distance) P-C4' energy: -47.197 flat angles C4'-P-C4' energy: -50.700 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -36.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -482.864352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.864352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.864352 (E_RNA) where: Base-Base interactions energy: -304.023 where: short stacking energy: -141.033 Base-Backbone interact. energy: 2.730 local terms energy: -181.571750 where: bonds (distance) C4'-P energy: -35.840 bonds (distance) P-C4' energy: -46.422 flat angles C4'-P-C4' energy: -44.501 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -28.198 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: 8, replica: 6 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -309.066637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.066637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.066637 (E_RNA) where: Base-Base interactions energy: -140.805 where: short stacking energy: -90.420 Base-Backbone interact. energy: -0.274 local terms energy: -167.987726 where: bonds (distance) C4'-P energy: -48.075 bonds (distance) P-C4' energy: -46.175 flat angles C4'-P-C4' energy: -39.548 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -10.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -278.595867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.595867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.595867 (E_RNA) where: Base-Base interactions energy: -150.651 where: short stacking energy: -79.335 Base-Backbone interact. energy: 0.997 local terms energy: -128.942247 where: bonds (distance) C4'-P energy: -39.683 bonds (distance) P-C4' energy: -46.155 flat angles C4'-P-C4' energy: -20.083 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: 3.057 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: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -247.112171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.112171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.112171 (E_RNA) where: Base-Base interactions energy: -104.406 where: short stacking energy: -72.924 Base-Backbone interact. energy: -0.649 local terms energy: -142.056941 where: bonds (distance) C4'-P energy: -40.311 bonds (distance) P-C4' energy: -35.984 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -29.899 tors. eta vs tors. theta energy: -4.826 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: 1, replica: 3 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -721.065811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.065811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.065811 (E_RNA) where: Base-Base interactions energy: -476.370 where: short stacking energy: -199.385 Base-Backbone interact. energy: -1.002 local terms energy: -243.693353 where: bonds (distance) C4'-P energy: -52.981 bonds (distance) P-C4' energy: -47.550 flat angles C4'-P-C4' energy: -51.062 flat angles P-C4'-P energy: -36.318 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: 2, replica: 1 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -720.982085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.982085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.982085 (E_RNA) where: Base-Base interactions energy: -475.489 where: short stacking energy: -220.942 Base-Backbone interact. energy: -1.884 local terms energy: -243.609383 where: bonds (distance) C4'-P energy: -46.556 bonds (distance) P-C4' energy: -43.463 flat angles C4'-P-C4' energy: -52.179 flat angles P-C4'-P energy: -36.978 tors. eta vs tors. theta energy: -64.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -669.304678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.304678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.304678 (E_RNA) where: Base-Base interactions energy: -419.347 where: short stacking energy: -225.525 Base-Backbone interact. energy: 0.495 local terms energy: -250.453330 where: bonds (distance) C4'-P energy: -42.845 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -51.461 flat angles P-C4'-P energy: -38.881 tors. eta vs tors. theta energy: -69.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -655.853796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.853796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.853796 (E_RNA) where: Base-Base interactions energy: -427.111 where: short stacking energy: -208.959 Base-Backbone interact. energy: -0.704 local terms energy: -228.039109 where: bonds (distance) C4'-P energy: -44.315 bonds (distance) P-C4' energy: -42.147 flat angles C4'-P-C4' energy: -49.770 flat angles P-C4'-P energy: -33.782 tors. eta vs tors. theta energy: -58.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -604.284883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.284883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.284883 (E_RNA) where: Base-Base interactions energy: -397.783 where: short stacking energy: -181.382 Base-Backbone interact. energy: -0.704 local terms energy: -205.797714 where: bonds (distance) C4'-P energy: -40.991 bonds (distance) P-C4' energy: -37.608 flat angles C4'-P-C4' energy: -53.581 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -47.172 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: 7 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -507.952420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.952420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.952420 (E_RNA) where: Base-Base interactions energy: -301.503 where: short stacking energy: -157.140 Base-Backbone interact. energy: 0.526 local terms energy: -206.975316 where: bonds (distance) C4'-P energy: -49.093 bonds (distance) P-C4' energy: -45.432 flat angles C4'-P-C4' energy: -41.889 flat angles P-C4'-P energy: -27.322 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: 7, replica: 8 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -499.706753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.706753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.706753 (E_RNA) where: Base-Base interactions energy: -309.092 where: short stacking energy: -151.480 Base-Backbone interact. energy: -0.119 local terms energy: -190.496101 where: bonds (distance) C4'-P energy: -35.301 bonds (distance) P-C4' energy: -43.085 flat angles C4'-P-C4' energy: -49.212 flat angles P-C4'-P energy: -27.938 tors. eta vs tors. theta energy: -34.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -316.746720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.746720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.746720 (E_RNA) where: Base-Base interactions energy: -151.857 where: short stacking energy: -110.821 Base-Backbone interact. energy: -1.651 local terms energy: -163.238437 where: bonds (distance) C4'-P energy: -40.275 bonds (distance) P-C4' energy: -42.312 flat angles C4'-P-C4' energy: -36.985 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -26.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -295.882876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.882876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.882876 (E_RNA) where: Base-Base interactions energy: -138.746 where: short stacking energy: -82.027 Base-Backbone interact. energy: -0.954 local terms energy: -156.182736 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -46.678 flat angles C4'-P-C4' energy: -45.614 flat angles P-C4'-P energy: -29.391 tors. eta vs tors. theta energy: -3.876 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: 9 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -205.967852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.967852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.967852 (E_RNA) where: Base-Base interactions energy: -63.026 where: short stacking energy: -61.841 Base-Backbone interact. energy: -0.495 local terms energy: -142.446299 where: bonds (distance) C4'-P energy: -34.370 bonds (distance) P-C4' energy: -47.374 flat angles C4'-P-C4' energy: -39.393 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -4.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -737.327328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.327328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.327328 (E_RNA) where: Base-Base interactions energy: -494.511 where: short stacking energy: -233.046 Base-Backbone interact. energy: -1.649 local terms energy: -241.167906 where: bonds (distance) C4'-P energy: -46.344 bonds (distance) P-C4' energy: -47.969 flat angles C4'-P-C4' energy: -54.767 flat angles P-C4'-P energy: -32.151 tors. eta vs tors. theta energy: -59.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -710.483077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.483077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.483077 (E_RNA) where: Base-Base interactions energy: -463.336 where: short stacking energy: -224.829 Base-Backbone interact. energy: -2.939 local terms energy: -244.208173 where: bonds (distance) C4'-P energy: -37.991 bonds (distance) P-C4' energy: -46.865 flat angles C4'-P-C4' energy: -54.495 flat angles P-C4'-P energy: -36.280 tors. eta vs tors. theta energy: -68.577 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: 2 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -716.982333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.982333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.982333 (E_RNA) where: Base-Base interactions energy: -456.957 where: short stacking energy: -235.110 Base-Backbone interact. energy: -0.688 local terms energy: -259.337389 where: bonds (distance) C4'-P energy: -39.824 bonds (distance) P-C4' energy: -44.386 flat angles C4'-P-C4' energy: -60.420 flat angles P-C4'-P energy: -38.839 tors. eta vs tors. theta energy: -75.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -668.372751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.372751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.372751 (E_RNA) where: Base-Base interactions energy: -422.138 where: short stacking energy: -211.416 Base-Backbone interact. energy: -0.419 local terms energy: -245.815871 where: bonds (distance) C4'-P energy: -41.230 bonds (distance) P-C4' energy: -49.370 flat angles C4'-P-C4' energy: -57.030 flat angles P-C4'-P energy: -31.872 tors. eta vs tors. theta energy: -66.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -591.998315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.998315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.998315 (E_RNA) where: Base-Base interactions energy: -400.627 where: short stacking energy: -175.942 Base-Backbone interact. energy: -1.403 local terms energy: -189.968054 where: bonds (distance) C4'-P energy: -33.948 bonds (distance) P-C4' energy: -40.648 flat angles C4'-P-C4' energy: -46.429 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -45.769 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: 8 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -527.387384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.387384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.387384 (E_RNA) where: Base-Base interactions energy: -331.964 where: short stacking energy: -141.092 Base-Backbone interact. energy: -0.274 local terms energy: -195.149037 where: bonds (distance) C4'-P energy: -49.106 bonds (distance) P-C4' energy: -52.275 flat angles C4'-P-C4' energy: -37.117 flat angles P-C4'-P energy: -30.605 tors. eta vs tors. theta energy: -26.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -466.869459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.869459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.869459 (E_RNA) where: Base-Base interactions energy: -272.663 where: short stacking energy: -157.635 Base-Backbone interact. energy: 1.106 local terms energy: -195.313184 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -54.417 flat angles C4'-P-C4' energy: -49.421 flat angles P-C4'-P energy: -27.343 tors. eta vs tors. theta energy: -35.607 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: 5 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -312.494999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.494999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.494999 (E_RNA) where: Base-Base interactions energy: -156.955 where: short stacking energy: -91.950 Base-Backbone interact. energy: 3.109 local terms energy: -158.648845 where: bonds (distance) C4'-P energy: -47.665 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -43.275 flat angles P-C4'-P energy: -29.970 tors. eta vs tors. theta energy: -9.003 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: 77 Temperature: 1.300000 Total energy: -299.272959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.272959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.272959 (E_RNA) where: Base-Base interactions energy: -152.280 where: short stacking energy: -77.615 Base-Backbone interact. energy: 0.913 local terms energy: -147.905838 where: bonds (distance) C4'-P energy: -32.037 bonds (distance) P-C4' energy: -39.178 flat angles C4'-P-C4' energy: -41.467 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -11.110 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: 9 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -214.836879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.836879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.836879 (E_RNA) where: Base-Base interactions energy: -88.173 where: short stacking energy: -49.472 Base-Backbone interact. energy: -0.705 local terms energy: -125.958400 where: bonds (distance) C4'-P energy: -46.570 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -40.685 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: 11.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -750.869684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.869684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.869684 (E_RNA) where: Base-Base interactions energy: -484.590 where: short stacking energy: -238.207 Base-Backbone interact. energy: 0.315 local terms energy: -266.594410 where: bonds (distance) C4'-P energy: -52.488 bonds (distance) P-C4' energy: -52.041 flat angles C4'-P-C4' energy: -52.575 flat angles P-C4'-P energy: -39.821 tors. eta vs tors. theta energy: -69.670 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: 3 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -734.729100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.729100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.729100 (E_RNA) where: Base-Base interactions energy: -494.571 where: short stacking energy: -237.215 Base-Backbone interact. energy: -0.838 local terms energy: -239.319444 where: bonds (distance) C4'-P energy: -38.840 bonds (distance) P-C4' energy: -51.272 flat angles C4'-P-C4' energy: -46.864 flat angles P-C4'-P energy: -35.363 tors. eta vs tors. theta energy: -66.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -695.772325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.772325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.772325 (E_RNA) where: Base-Base interactions energy: -437.751 where: short stacking energy: -226.333 Base-Backbone interact. energy: 0.736 local terms energy: -258.756810 where: bonds (distance) C4'-P energy: -50.421 bonds (distance) P-C4' energy: -53.264 flat angles C4'-P-C4' energy: -48.054 flat angles P-C4'-P energy: -34.417 tors. eta vs tors. theta energy: -72.601 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: 10 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -653.305073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.305073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.305073 (E_RNA) where: Base-Base interactions energy: -412.596 where: short stacking energy: -194.980 Base-Backbone interact. energy: -1.846 local terms energy: -238.862538 where: bonds (distance) C4'-P energy: -45.082 bonds (distance) P-C4' energy: -54.687 flat angles C4'-P-C4' energy: -42.910 flat angles P-C4'-P energy: -36.563 tors. eta vs tors. theta energy: -59.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -569.559836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.559836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.559836 (E_RNA) where: Base-Base interactions energy: -366.860 where: short stacking energy: -188.577 Base-Backbone interact. energy: -0.328 local terms energy: -202.371680 where: bonds (distance) C4'-P energy: -37.613 bonds (distance) P-C4' energy: -39.991 flat angles C4'-P-C4' energy: -44.537 flat angles P-C4'-P energy: -30.063 tors. eta vs tors. theta energy: -50.167 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: 6, replica: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -533.427731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.427731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.427731 (E_RNA) where: Base-Base interactions energy: -337.509 where: short stacking energy: -160.331 Base-Backbone interact. energy: -0.990 local terms energy: -194.928786 where: bonds (distance) C4'-P energy: -44.183 bonds (distance) P-C4' energy: -48.105 flat angles C4'-P-C4' energy: -44.377 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -31.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -442.368976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.368976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.368976 (E_RNA) where: Base-Base interactions energy: -249.485 where: short stacking energy: -121.466 Base-Backbone interact. energy: -1.854 local terms energy: -191.030146 where: bonds (distance) C4'-P energy: -47.319 bonds (distance) P-C4' energy: -46.422 flat angles C4'-P-C4' energy: -49.738 flat angles P-C4'-P energy: -28.628 tors. eta vs tors. theta energy: -18.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -320.616241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.616241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.616241 (E_RNA) where: Base-Base interactions energy: -156.841 where: short stacking energy: -96.887 Base-Backbone interact. energy: -0.207 local terms energy: -163.568262 where: bonds (distance) C4'-P energy: -44.931 bonds (distance) P-C4' energy: -43.681 flat angles C4'-P-C4' energy: -42.555 flat angles P-C4'-P energy: -26.609 tors. eta vs tors. theta energy: -5.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -307.448766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.448766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.448766 (E_RNA) where: Base-Base interactions energy: -150.742 where: short stacking energy: -92.053 Base-Backbone interact. energy: -1.381 local terms energy: -155.325958 where: bonds (distance) C4'-P energy: -43.006 bonds (distance) P-C4' energy: -51.804 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -8.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -236.229777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.229777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.229777 (E_RNA) where: Base-Base interactions energy: -93.221 where: short stacking energy: -78.448 Base-Backbone interact. energy: -0.990 local terms energy: -142.019570 where: bonds (distance) C4'-P energy: -50.127 bonds (distance) P-C4' energy: -35.090 flat angles C4'-P-C4' energy: -37.289 flat angles P-C4'-P energy: -20.674 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: 1 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -747.760505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.760505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.760505 (E_RNA) where: Base-Base interactions energy: -492.094 where: short stacking energy: -246.099 Base-Backbone interact. energy: -0.151 local terms energy: -255.515929 where: bonds (distance) C4'-P energy: -41.222 bonds (distance) P-C4' energy: -36.646 flat angles C4'-P-C4' energy: -57.284 flat angles P-C4'-P energy: -40.481 tors. eta vs tors. theta energy: -79.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -743.319647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.319647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.319647 (E_RNA) where: Base-Base interactions energy: -499.981 where: short stacking energy: -236.036 Base-Backbone interact. energy: -0.929 local terms energy: -242.409904 where: bonds (distance) C4'-P energy: -50.012 bonds (distance) P-C4' energy: -48.310 flat angles C4'-P-C4' energy: -49.159 flat angles P-C4'-P energy: -30.848 tors. eta vs tors. theta energy: -64.081 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: 3, replica: 2 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -697.568860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.568860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.568860 (E_RNA) where: Base-Base interactions energy: -438.770 where: short stacking energy: -222.932 Base-Backbone interact. energy: -0.885 local terms energy: -257.913848 where: bonds (distance) C4'-P energy: -42.779 bonds (distance) P-C4' energy: -53.625 flat angles C4'-P-C4' energy: -57.678 flat angles P-C4'-P energy: -35.192 tors. eta vs tors. theta energy: -68.639 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: 10 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -653.407269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.407269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.407269 (E_RNA) where: Base-Base interactions energy: -416.991 where: short stacking energy: -203.993 Base-Backbone interact. energy: -1.681 local terms energy: -234.734943 where: bonds (distance) C4'-P energy: -54.909 bonds (distance) P-C4' energy: -50.900 flat angles C4'-P-C4' energy: -51.441 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -54.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -601.546122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.546122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.546122 (E_RNA) where: Base-Base interactions energy: -381.341 where: short stacking energy: -181.578 Base-Backbone interact. energy: -0.361 local terms energy: -219.843838 where: bonds (distance) C4'-P energy: -40.404 bonds (distance) P-C4' energy: -49.523 flat angles C4'-P-C4' energy: -49.309 flat angles P-C4'-P energy: -31.495 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: 6, replica: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -577.308048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.308048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.308048 (E_RNA) where: Base-Base interactions energy: -371.583 where: short stacking energy: -181.166 Base-Backbone interact. energy: -0.300 local terms energy: -205.424583 where: bonds (distance) C4'-P energy: -32.946 bonds (distance) P-C4' energy: -41.051 flat angles C4'-P-C4' energy: -57.867 flat angles P-C4'-P energy: -31.087 tors. eta vs tors. theta energy: -42.474 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: 7, replica: 7 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -459.432703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.432703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.432703 (E_RNA) where: Base-Base interactions energy: -273.748 where: short stacking energy: -138.414 Base-Backbone interact. energy: -0.037 local terms energy: -185.647099 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -45.394 flat angles C4'-P-C4' energy: -41.081 flat angles P-C4'-P energy: -27.919 tors. eta vs tors. theta energy: -31.662 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: 6 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -301.543967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.543967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.543967 (E_RNA) where: Base-Base interactions energy: -129.584 where: short stacking energy: -82.383 Base-Backbone interact. energy: 0.284 local terms energy: -172.244632 where: bonds (distance) C4'-P energy: -47.993 bonds (distance) P-C4' energy: -51.568 flat angles C4'-P-C4' energy: -47.105 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -0.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -299.604813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.604813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.604813 (E_RNA) where: Base-Base interactions energy: -147.518 where: short stacking energy: -84.892 Base-Backbone interact. energy: -2.011 local terms energy: -150.076620 where: bonds (distance) C4'-P energy: -41.635 bonds (distance) P-C4' energy: -41.685 flat angles C4'-P-C4' energy: -37.499 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -10.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -207.014938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.014938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.014938 (E_RNA) where: Base-Base interactions energy: -70.884 where: short stacking energy: -68.821 Base-Backbone interact. energy: -0.228 local terms energy: -135.903039 where: bonds (distance) C4'-P energy: -43.718 bonds (distance) P-C4' energy: -45.827 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -15.674 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: 3 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -769.423830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.423830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.423830 (E_RNA) where: Base-Base interactions energy: -507.637 where: short stacking energy: -227.172 Base-Backbone interact. energy: -2.127 local terms energy: -259.660077 where: bonds (distance) C4'-P energy: -51.652 bonds (distance) P-C4' energy: -47.684 flat angles C4'-P-C4' energy: -54.352 flat angles P-C4'-P energy: -40.396 tors. eta vs tors. theta energy: -65.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -712.764884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.764884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.764884 (E_RNA) where: Base-Base interactions energy: -452.721 where: short stacking energy: -227.372 Base-Backbone interact. energy: -1.385 local terms energy: -258.659099 where: bonds (distance) C4'-P energy: -44.138 bonds (distance) P-C4' energy: -54.591 flat angles C4'-P-C4' energy: -56.278 flat angles P-C4'-P energy: -39.328 tors. eta vs tors. theta energy: -64.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -668.173497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.173497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.173497 (E_RNA) where: Base-Base interactions energy: -411.448 where: short stacking energy: -213.030 Base-Backbone interact. energy: -1.617 local terms energy: -255.108925 where: bonds (distance) C4'-P energy: -44.633 bonds (distance) P-C4' energy: -53.671 flat angles C4'-P-C4' energy: -50.964 flat angles P-C4'-P energy: -41.891 tors. eta vs tors. theta energy: -63.950 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: 4, replica: 10 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -659.173487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.173487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.173487 (E_RNA) where: Base-Base interactions energy: -422.370 where: short stacking energy: -208.279 Base-Backbone interact. energy: -1.076 local terms energy: -235.726989 where: bonds (distance) C4'-P energy: -36.863 bonds (distance) P-C4' energy: -46.039 flat angles C4'-P-C4' energy: -57.505 flat angles P-C4'-P energy: -31.269 tors. eta vs tors. theta energy: -64.050 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: 8 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -583.494291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.494291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.494291 (E_RNA) where: Base-Base interactions energy: -365.721 where: short stacking energy: -154.211 Base-Backbone interact. energy: 0.088 local terms energy: -217.861955 where: bonds (distance) C4'-P energy: -49.532 bonds (distance) P-C4' energy: -49.346 flat angles C4'-P-C4' energy: -49.744 flat angles P-C4'-P energy: -30.575 tors. eta vs tors. theta energy: -38.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -552.488135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.488135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.488135 (E_RNA) where: Base-Base interactions energy: -352.181 where: short stacking energy: -158.949 Base-Backbone interact. energy: 1.041 local terms energy: -201.348295 where: bonds (distance) C4'-P energy: -51.518 bonds (distance) P-C4' energy: -45.555 flat angles C4'-P-C4' energy: -42.296 flat angles P-C4'-P energy: -28.646 tors. eta vs tors. theta energy: -33.333 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: 7, replica: 7 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -544.271878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.271878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.271878 (E_RNA) where: Base-Base interactions energy: -334.917 where: short stacking energy: -164.783 Base-Backbone interact. energy: 0.236 local terms energy: -209.590969 where: bonds (distance) C4'-P energy: -48.842 bonds (distance) P-C4' energy: -44.150 flat angles C4'-P-C4' energy: -47.282 flat angles P-C4'-P energy: -24.290 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: 8, replica: 6 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -333.302288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.302288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.302288 (E_RNA) where: Base-Base interactions energy: -174.762 where: short stacking energy: -110.778 Base-Backbone interact. energy: 0.899 local terms energy: -159.439365 where: bonds (distance) C4'-P energy: -39.555 bonds (distance) P-C4' energy: -42.399 flat angles C4'-P-C4' energy: -41.414 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -11.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -297.980348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.980348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.980348 (E_RNA) where: Base-Base interactions energy: -144.442 where: short stacking energy: -86.438 Base-Backbone interact. energy: -0.910 local terms energy: -152.628377 where: bonds (distance) C4'-P energy: -38.275 bonds (distance) P-C4' energy: -43.980 flat angles C4'-P-C4' energy: -37.816 flat angles P-C4'-P energy: -31.306 tors. eta vs tors. theta energy: -1.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -222.310091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.310091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.310091 (E_RNA) where: Base-Base interactions energy: -85.271 where: short stacking energy: -48.850 Base-Backbone interact. energy: -0.870 local terms energy: -136.169110 where: bonds (distance) C4'-P energy: -33.433 bonds (distance) P-C4' energy: -48.833 flat angles C4'-P-C4' energy: -35.526 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -3.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -762.000079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.000079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.000079 (E_RNA) where: Base-Base interactions energy: -521.974 where: short stacking energy: -228.938 Base-Backbone interact. energy: -1.240 local terms energy: -238.785951 where: bonds (distance) C4'-P energy: -49.772 bonds (distance) P-C4' energy: -51.760 flat angles C4'-P-C4' energy: -45.693 flat angles P-C4'-P energy: -33.895 tors. eta vs tors. theta energy: -57.665 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: 2 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -704.997814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.997814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.997814 (E_RNA) where: Base-Base interactions energy: -454.308 where: short stacking energy: -215.735 Base-Backbone interact. energy: -0.439 local terms energy: -250.250260 where: bonds (distance) C4'-P energy: -46.535 bonds (distance) P-C4' energy: -50.186 flat angles C4'-P-C4' energy: -51.875 flat angles P-C4'-P energy: -33.943 tors. eta vs tors. theta energy: -67.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -691.199413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.199413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.199413 (E_RNA) where: Base-Base interactions energy: -458.031 where: short stacking energy: -217.077 Base-Backbone interact. energy: -0.914 local terms energy: -232.254126 where: bonds (distance) C4'-P energy: -44.231 bonds (distance) P-C4' energy: -50.653 flat angles C4'-P-C4' energy: -41.530 flat angles P-C4'-P energy: -27.658 tors. eta vs tors. theta energy: -68.182 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: 10 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -629.685024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.685024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.685024 (E_RNA) where: Base-Base interactions energy: -406.901 where: short stacking energy: -179.017 Base-Backbone interact. energy: -1.206 local terms energy: -221.578273 where: bonds (distance) C4'-P energy: -47.002 bonds (distance) P-C4' energy: -49.923 flat angles C4'-P-C4' energy: -43.727 flat angles P-C4'-P energy: -31.699 tors. eta vs tors. theta energy: -49.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -590.908019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.908019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.908019 (E_RNA) where: Base-Base interactions energy: -372.763 where: short stacking energy: -176.109 Base-Backbone interact. energy: -1.976 local terms energy: -216.168707 where: bonds (distance) C4'-P energy: -43.676 bonds (distance) P-C4' energy: -45.520 flat angles C4'-P-C4' energy: -42.539 flat angles P-C4'-P energy: -33.923 tors. eta vs tors. theta energy: -50.512 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: 4 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -552.865936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.865936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.865936 (E_RNA) where: Base-Base interactions energy: -348.785 where: short stacking energy: -156.209 Base-Backbone interact. energy: -1.005 local terms energy: -203.076544 where: bonds (distance) C4'-P energy: -41.455 bonds (distance) P-C4' energy: -46.556 flat angles C4'-P-C4' energy: -46.313 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -44.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -527.108568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.108568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.108568 (E_RNA) where: Base-Base interactions energy: -321.230 where: short stacking energy: -159.676 Base-Backbone interact. energy: -0.580 local terms energy: -205.298855 where: bonds (distance) C4'-P energy: -36.177 bonds (distance) P-C4' energy: -42.205 flat angles C4'-P-C4' energy: -46.541 flat angles P-C4'-P energy: -39.162 tors. eta vs tors. theta energy: -41.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -295.550604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.550604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.550604 (E_RNA) where: Base-Base interactions energy: -132.278 where: short stacking energy: -83.897 Base-Backbone interact. energy: -2.216 local terms energy: -161.056690 where: bonds (distance) C4'-P energy: -42.120 bonds (distance) P-C4' energy: -39.986 flat angles C4'-P-C4' energy: -43.474 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -15.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -307.506666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.506666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.506666 (E_RNA) where: Base-Base interactions energy: -150.578 where: short stacking energy: -74.548 Base-Backbone interact. energy: 0.349 local terms energy: -157.277459 where: bonds (distance) C4'-P energy: -47.787 bonds (distance) P-C4' energy: -50.428 flat angles C4'-P-C4' energy: -36.134 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -2.895 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: 10, replica: 9 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -277.992824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.992824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.992824 (E_RNA) where: Base-Base interactions energy: -142.928 where: short stacking energy: -89.638 Base-Backbone interact. energy: -1.133 local terms energy: -133.931644 where: bonds (distance) C4'-P energy: -35.754 bonds (distance) P-C4' energy: -39.556 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -5.265 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: 3 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -779.714257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.714257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.714257 (E_RNA) where: Base-Base interactions energy: -529.641 where: short stacking energy: -232.779 Base-Backbone interact. energy: 0.777 local terms energy: -250.850324 where: bonds (distance) C4'-P energy: -56.279 bonds (distance) P-C4' energy: -52.791 flat angles C4'-P-C4' energy: -47.619 flat angles P-C4'-P energy: -36.943 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: 2, replica: 2 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -743.027223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.027223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.027223 (E_RNA) where: Base-Base interactions energy: -485.405 where: short stacking energy: -238.070 Base-Backbone interact. energy: -2.323 local terms energy: -255.299391 where: bonds (distance) C4'-P energy: -49.892 bonds (distance) P-C4' energy: -45.494 flat angles C4'-P-C4' energy: -50.783 flat angles P-C4'-P energy: -32.950 tors. eta vs tors. theta energy: -76.180 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: 3, replica: 10 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -655.351159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.351159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.351159 (E_RNA) where: Base-Base interactions energy: -423.096 where: short stacking energy: -196.391 Base-Backbone interact. energy: -0.067 local terms energy: -232.188058 where: bonds (distance) C4'-P energy: -49.831 bonds (distance) P-C4' energy: -44.393 flat angles C4'-P-C4' energy: -48.603 flat angles P-C4'-P energy: -36.185 tors. eta vs tors. theta energy: -53.177 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: 4, replica: 1 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -636.078675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.078675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.078675 (E_RNA) where: Base-Base interactions energy: -413.390 where: short stacking energy: -191.431 Base-Backbone interact. energy: -0.881 local terms energy: -221.808029 where: bonds (distance) C4'-P energy: -38.708 bonds (distance) P-C4' energy: -46.664 flat angles C4'-P-C4' energy: -52.589 flat angles P-C4'-P energy: -33.396 tors. eta vs tors. theta energy: -50.450 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: 82 Temperature: 1.100000 Total energy: -619.147451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.147451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.147451 (E_RNA) where: Base-Base interactions energy: -390.733 where: short stacking energy: -187.193 Base-Backbone interact. energy: 0.301 local terms energy: -228.715369 where: bonds (distance) C4'-P energy: -46.996 bonds (distance) P-C4' energy: -44.848 flat angles C4'-P-C4' energy: -53.519 flat angles P-C4'-P energy: -34.799 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: 6, replica: 4 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -556.874890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.874890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.874890 (E_RNA) where: Base-Base interactions energy: -375.456 where: short stacking energy: -172.869 Base-Backbone interact. energy: 1.403 local terms energy: -182.821255 where: bonds (distance) C4'-P energy: -34.131 bonds (distance) P-C4' energy: -31.608 flat angles C4'-P-C4' energy: -45.416 flat angles P-C4'-P energy: -28.265 tors. eta vs tors. theta energy: -43.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -557.266197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.266197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.266197 (E_RNA) where: Base-Base interactions energy: -336.894 where: short stacking energy: -163.364 Base-Backbone interact. energy: -0.347 local terms energy: -220.024243 where: bonds (distance) C4'-P energy: -42.244 bonds (distance) P-C4' energy: -56.449 flat angles C4'-P-C4' energy: -51.421 flat angles P-C4'-P energy: -27.346 tors. eta vs tors. theta energy: -42.566 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: 5 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -311.153949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.153949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.153949 (E_RNA) where: Base-Base interactions energy: -178.309 where: short stacking energy: -115.921 Base-Backbone interact. energy: -0.623 local terms energy: -132.222571 where: bonds (distance) C4'-P energy: -32.788 bonds (distance) P-C4' energy: -34.021 flat angles C4'-P-C4' energy: -36.955 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -10.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -300.540985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.540985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.540985 (E_RNA) where: Base-Base interactions energy: -157.468 where: short stacking energy: -84.747 Base-Backbone interact. energy: -0.685 local terms energy: -142.388682 where: bonds (distance) C4'-P energy: -49.249 bonds (distance) P-C4' energy: -42.867 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -0.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -277.368762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.368762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.368762 (E_RNA) where: Base-Base interactions energy: -128.869 where: short stacking energy: -74.887 Base-Backbone interact. energy: -0.066 local terms energy: -148.433497 where: bonds (distance) C4'-P energy: -36.480 bonds (distance) P-C4' energy: -44.458 flat angles C4'-P-C4' energy: -37.969 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -5.378 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: 3 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -770.102127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.102127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.102127 (E_RNA) where: Base-Base interactions energy: -520.181 where: short stacking energy: -222.573 Base-Backbone interact. energy: 1.145 local terms energy: -251.065986 where: bonds (distance) C4'-P energy: -48.994 bonds (distance) P-C4' energy: -55.268 flat angles C4'-P-C4' energy: -54.160 flat angles P-C4'-P energy: -28.070 tors. eta vs tors. theta energy: -64.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -754.752800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.752800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.752800 (E_RNA) where: Base-Base interactions energy: -483.826 where: short stacking energy: -253.823 Base-Backbone interact. energy: -1.298 local terms energy: -269.628619 where: bonds (distance) C4'-P energy: -58.205 bonds (distance) P-C4' energy: -43.688 flat angles C4'-P-C4' energy: -57.514 flat angles P-C4'-P energy: -34.541 tors. eta vs tors. theta energy: -75.681 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: 10 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -685.238467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.238467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.238467 (E_RNA) where: Base-Base interactions energy: -450.048 where: short stacking energy: -202.777 Base-Backbone interact. energy: -0.423 local terms energy: -234.767526 where: bonds (distance) C4'-P energy: -42.945 bonds (distance) P-C4' energy: -45.655 flat angles C4'-P-C4' energy: -54.454 flat angles P-C4'-P energy: -37.091 tors. eta vs tors. theta energy: -54.622 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: 1 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -671.434263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.434263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.434263 (E_RNA) where: Base-Base interactions energy: -442.911 where: short stacking energy: -198.818 Base-Backbone interact. energy: -1.080 local terms energy: -227.443956 where: bonds (distance) C4'-P energy: -36.396 bonds (distance) P-C4' energy: -42.578 flat angles C4'-P-C4' energy: -49.635 flat angles P-C4'-P energy: -37.351 tors. eta vs tors. theta energy: -61.483 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: 8 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -584.415396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.415396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.415396 (E_RNA) where: Base-Base interactions energy: -390.328 where: short stacking energy: -186.890 Base-Backbone interact. energy: -0.865 local terms energy: -193.222691 where: bonds (distance) C4'-P energy: -37.199 bonds (distance) P-C4' energy: -36.542 flat angles C4'-P-C4' energy: -48.364 flat angles P-C4'-P energy: -28.968 tors. eta vs tors. theta energy: -42.150 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: 4 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -568.611195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.611195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.611195 (E_RNA) where: Base-Base interactions energy: -358.231 where: short stacking energy: -172.169 Base-Backbone interact. energy: 0.139 local terms energy: -210.518860 where: bonds (distance) C4'-P energy: -47.637 bonds (distance) P-C4' energy: -50.231 flat angles C4'-P-C4' energy: -48.357 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -42.809 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: 7 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -560.516449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.516449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.516449 (E_RNA) where: Base-Base interactions energy: -354.085 where: short stacking energy: -161.318 Base-Backbone interact. energy: 0.066 local terms energy: -206.498299 where: bonds (distance) C4'-P energy: -45.328 bonds (distance) P-C4' energy: -46.250 flat angles C4'-P-C4' energy: -46.723 flat angles P-C4'-P energy: -33.646 tors. eta vs tors. theta energy: -34.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -340.758123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.758123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.758123 (E_RNA) where: Base-Base interactions energy: -162.106 where: short stacking energy: -99.453 Base-Backbone interact. energy: -0.451 local terms energy: -178.201273 where: bonds (distance) C4'-P energy: -41.858 bonds (distance) P-C4' energy: -48.663 flat angles C4'-P-C4' energy: -44.460 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -22.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -287.697350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.697350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.697350 (E_RNA) where: Base-Base interactions energy: -124.282 where: short stacking energy: -65.680 Base-Backbone interact. energy: 0.852 local terms energy: -164.267284 where: bonds (distance) C4'-P energy: -50.156 bonds (distance) P-C4' energy: -42.302 flat angles C4'-P-C4' energy: -45.794 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -8.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -331.527840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.527840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.527840 (E_RNA) where: Base-Base interactions energy: -188.558 where: short stacking energy: -100.392 Base-Backbone interact. energy: -0.170 local terms energy: -142.799418 where: bonds (distance) C4'-P energy: -36.005 bonds (distance) P-C4' energy: -34.450 flat angles C4'-P-C4' energy: -38.620 flat angles P-C4'-P energy: -20.867 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: 1, replica: 3 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -760.897783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.897783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.897783 (E_RNA) where: Base-Base interactions energy: -528.539 where: short stacking energy: -233.357 Base-Backbone interact. energy: -0.306 local terms energy: -232.052502 where: bonds (distance) C4'-P energy: -40.161 bonds (distance) P-C4' energy: -46.515 flat angles C4'-P-C4' energy: -49.256 flat angles P-C4'-P energy: -36.312 tors. eta vs tors. theta energy: -59.809 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: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -747.026498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.026498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.026498 (E_RNA) where: Base-Base interactions energy: -472.103 where: short stacking energy: -231.164 Base-Backbone interact. energy: -1.945 local terms energy: -272.978918 where: bonds (distance) C4'-P energy: -51.929 bonds (distance) P-C4' energy: -50.685 flat angles C4'-P-C4' energy: -59.448 flat angles P-C4'-P energy: -35.155 tors. eta vs tors. theta energy: -75.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -689.728093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.728093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.728093 (E_RNA) where: Base-Base interactions energy: -451.059 where: short stacking energy: -186.907 Base-Backbone interact. energy: -0.715 local terms energy: -237.953288 where: bonds (distance) C4'-P energy: -47.771 bonds (distance) P-C4' energy: -51.846 flat angles C4'-P-C4' energy: -56.043 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -55.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -637.529596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.529596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.529596 (E_RNA) where: Base-Base interactions energy: -427.018 where: short stacking energy: -182.870 Base-Backbone interact. energy: 1.036 local terms energy: -211.548048 where: bonds (distance) C4'-P energy: -46.686 bonds (distance) P-C4' energy: -39.171 flat angles C4'-P-C4' energy: -46.112 flat angles P-C4'-P energy: -28.608 tors. eta vs tors. theta energy: -50.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -607.237778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.237778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.237778 (E_RNA) where: Base-Base interactions energy: -392.636 where: short stacking energy: -172.786 Base-Backbone interact. energy: 0.279 local terms energy: -214.881490 where: bonds (distance) C4'-P energy: -43.056 bonds (distance) P-C4' energy: -49.214 flat angles C4'-P-C4' energy: -46.076 flat angles P-C4'-P energy: -34.602 tors. eta vs tors. theta energy: -41.933 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: 8 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -580.506174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.506174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.506174 (E_RNA) where: Base-Base interactions energy: -384.367 where: short stacking energy: -186.456 Base-Backbone interact. energy: 0.511 local terms energy: -196.650336 where: bonds (distance) C4'-P energy: -32.663 bonds (distance) P-C4' energy: -39.326 flat angles C4'-P-C4' energy: -47.597 flat angles P-C4'-P energy: -29.237 tors. eta vs tors. theta energy: -47.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -567.391241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.391241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.391241 (E_RNA) where: Base-Base interactions energy: -363.981 where: short stacking energy: -154.652 Base-Backbone interact. energy: 0.016 local terms energy: -203.425849 where: bonds (distance) C4'-P energy: -38.871 bonds (distance) P-C4' energy: -43.634 flat angles C4'-P-C4' energy: -53.629 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -46.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -291.818211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.818211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.818211 (E_RNA) where: Base-Base interactions energy: -130.926 where: short stacking energy: -81.566 Base-Backbone interact. energy: -1.409 local terms energy: -159.483393 where: bonds (distance) C4'-P energy: -41.582 bonds (distance) P-C4' energy: -53.448 flat angles C4'-P-C4' energy: -36.819 flat angles P-C4'-P energy: -27.848 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: 9, replica: 5 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -288.367338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.367338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.367338 (E_RNA) where: Base-Base interactions energy: -136.723 where: short stacking energy: -89.335 Base-Backbone interact. energy: -0.861 local terms energy: -150.783988 where: bonds (distance) C4'-P energy: -36.825 bonds (distance) P-C4' energy: -51.869 flat angles C4'-P-C4' energy: -35.114 flat angles P-C4'-P energy: -27.172 tors. eta vs tors. theta energy: 0.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -273.018451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.018451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.018451 (E_RNA) where: Base-Base interactions energy: -127.759 where: short stacking energy: -74.681 Base-Backbone interact. energy: 3.840 local terms energy: -149.098732 where: bonds (distance) C4'-P energy: -37.386 bonds (distance) P-C4' energy: -46.039 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -31.802 tors. eta vs tors. theta energy: -7.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -754.491046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.491046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.491046 (E_RNA) where: Base-Base interactions energy: -517.224 where: short stacking energy: -222.589 Base-Backbone interact. energy: -0.713 local terms energy: -236.554392 where: bonds (distance) C4'-P energy: -48.918 bonds (distance) P-C4' energy: -47.510 flat angles C4'-P-C4' energy: -40.840 flat angles P-C4'-P energy: -36.930 tors. eta vs tors. theta energy: -62.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -726.270439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.270439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.270439 (E_RNA) where: Base-Base interactions energy: -476.300 where: short stacking energy: -243.509 Base-Backbone interact. energy: 0.184 local terms energy: -250.155096 where: bonds (distance) C4'-P energy: -45.754 bonds (distance) P-C4' energy: -44.165 flat angles C4'-P-C4' energy: -55.486 flat angles P-C4'-P energy: -37.497 tors. eta vs tors. theta energy: -67.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -692.012856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.012856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.012856 (E_RNA) where: Base-Base interactions energy: -464.781 where: short stacking energy: -207.057 Base-Backbone interact. energy: -0.171 local terms energy: -227.061508 where: bonds (distance) C4'-P energy: -40.743 bonds (distance) P-C4' energy: -44.737 flat angles C4'-P-C4' energy: -51.016 flat angles P-C4'-P energy: -36.098 tors. eta vs tors. theta energy: -54.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -652.579925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.579925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.579925 (E_RNA) where: Base-Base interactions energy: -426.754 where: short stacking energy: -211.149 Base-Backbone interact. energy: -0.636 local terms energy: -225.189977 where: bonds (distance) C4'-P energy: -46.334 bonds (distance) P-C4' energy: -44.533 flat angles C4'-P-C4' energy: -51.892 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -60.365 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: 5, replica: 4 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -605.951766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.951766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.951766 (E_RNA) where: Base-Base interactions energy: -393.853 where: short stacking energy: -189.199 Base-Backbone interact. energy: 1.057 local terms energy: -213.155743 where: bonds (distance) C4'-P energy: -37.918 bonds (distance) P-C4' energy: -51.155 flat angles C4'-P-C4' energy: -45.460 flat angles P-C4'-P energy: -27.561 tors. eta vs tors. theta energy: -51.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -588.315953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.315953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.315953 (E_RNA) where: Base-Base interactions energy: -387.465 where: short stacking energy: -180.485 Base-Backbone interact. energy: 2.158 local terms energy: -203.008679 where: bonds (distance) C4'-P energy: -38.669 bonds (distance) P-C4' energy: -45.609 flat angles C4'-P-C4' energy: -44.998 flat angles P-C4'-P energy: -27.477 tors. eta vs tors. theta energy: -46.255 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: 8 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -490.517989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.517989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.517989 (E_RNA) where: Base-Base interactions energy: -305.530 where: short stacking energy: -129.357 Base-Backbone interact. energy: -1.045 local terms energy: -183.943169 where: bonds (distance) C4'-P energy: -36.271 bonds (distance) P-C4' energy: -45.937 flat angles C4'-P-C4' energy: -43.434 flat angles P-C4'-P energy: -30.912 tors. eta vs tors. theta energy: -27.388 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: 8, replica: 9 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -312.255299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.255299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.255299 (E_RNA) where: Base-Base interactions energy: -136.321 where: short stacking energy: -69.743 Base-Backbone interact. energy: -0.332 local terms energy: -175.602240 where: bonds (distance) C4'-P energy: -43.475 bonds (distance) P-C4' energy: -48.477 flat angles C4'-P-C4' energy: -47.623 flat angles P-C4'-P energy: -28.763 tors. eta vs tors. theta energy: -7.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -297.888690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.888690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.888690 (E_RNA) where: Base-Base interactions energy: -143.429 where: short stacking energy: -90.795 Base-Backbone interact. energy: 0.668 local terms energy: -155.127586 where: bonds (distance) C4'-P energy: -43.430 bonds (distance) P-C4' energy: -43.365 flat angles C4'-P-C4' energy: -43.502 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -5.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -283.290052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.290052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.290052 (E_RNA) where: Base-Base interactions energy: -153.342 where: short stacking energy: -75.588 Base-Backbone interact. energy: 1.863 local terms energy: -131.810345 where: bonds (distance) C4'-P energy: -41.228 bonds (distance) P-C4' energy: -43.242 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -25.169 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: 1, replica: 2 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -744.754065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.754065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.754065 (E_RNA) where: Base-Base interactions energy: -482.788 where: short stacking energy: -246.672 Base-Backbone interact. energy: -0.758 local terms energy: -261.208411 where: bonds (distance) C4'-P energy: -40.932 bonds (distance) P-C4' energy: -50.702 flat angles C4'-P-C4' energy: -49.427 flat angles P-C4'-P energy: -44.913 tors. eta vs tors. theta energy: -75.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -740.408859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.408859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.408859 (E_RNA) where: Base-Base interactions energy: -507.288 where: short stacking energy: -230.752 Base-Backbone interact. energy: -0.483 local terms energy: -232.637541 where: bonds (distance) C4'-P energy: -50.329 bonds (distance) P-C4' energy: -45.694 flat angles C4'-P-C4' energy: -54.613 flat angles P-C4'-P energy: -26.605 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: 3, replica: 10 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -691.664907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.664907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.664907 (E_RNA) where: Base-Base interactions energy: -462.826 where: short stacking energy: -209.749 Base-Backbone interact. energy: 1.632 local terms energy: -230.471385 where: bonds (distance) C4'-P energy: -46.889 bonds (distance) P-C4' energy: -44.859 flat angles C4'-P-C4' energy: -46.609 flat angles P-C4'-P energy: -37.779 tors. eta vs tors. theta energy: -54.334 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: 1 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -641.976756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.976756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.976756 (E_RNA) where: Base-Base interactions energy: -410.449 where: short stacking energy: -188.295 Base-Backbone interact. energy: -1.097 local terms energy: -230.430276 where: bonds (distance) C4'-P energy: -43.176 bonds (distance) P-C4' energy: -52.487 flat angles C4'-P-C4' energy: -47.047 flat angles P-C4'-P energy: -33.692 tors. eta vs tors. theta energy: -54.029 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: 4 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -570.061867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.061867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.061867 (E_RNA) where: Base-Base interactions energy: -363.989 where: short stacking energy: -167.252 Base-Backbone interact. energy: -2.736 local terms energy: -203.336519 where: bonds (distance) C4'-P energy: -40.889 bonds (distance) P-C4' energy: -44.553 flat angles C4'-P-C4' energy: -47.991 flat angles P-C4'-P energy: -31.451 tors. eta vs tors. theta energy: -38.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -547.780203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.780203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.780203 (E_RNA) where: Base-Base interactions energy: -346.222 where: short stacking energy: -168.209 Base-Backbone interact. energy: -0.176 local terms energy: -201.382494 where: bonds (distance) C4'-P energy: -35.075 bonds (distance) P-C4' energy: -48.581 flat angles C4'-P-C4' energy: -44.594 flat angles P-C4'-P energy: -28.488 tors. eta vs tors. theta energy: -44.643 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: 8 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -495.056461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.056461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.056461 (E_RNA) where: Base-Base interactions energy: -309.278 where: short stacking energy: -136.048 Base-Backbone interact. energy: -0.369 local terms energy: -185.409560 where: bonds (distance) C4'-P energy: -36.902 bonds (distance) P-C4' energy: -46.715 flat angles C4'-P-C4' energy: -46.200 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -32.537 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: 8, replica: 9 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -320.726082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.726082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.726082 (E_RNA) where: Base-Base interactions energy: -174.257 where: short stacking energy: -99.836 Base-Backbone interact. energy: -0.896 local terms energy: -145.573611 where: bonds (distance) C4'-P energy: -42.496 bonds (distance) P-C4' energy: -32.363 flat angles C4'-P-C4' energy: -35.219 flat angles P-C4'-P energy: -26.308 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: 9, replica: 6 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -298.166715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.166715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.166715 (E_RNA) where: Base-Base interactions energy: -149.433 where: short stacking energy: -96.180 Base-Backbone interact. energy: -1.211 local terms energy: -147.522124 where: bonds (distance) C4'-P energy: -39.215 bonds (distance) P-C4' energy: -38.346 flat angles C4'-P-C4' energy: -36.945 flat angles P-C4'-P energy: -29.456 tors. eta vs tors. theta energy: -3.560 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: 10, replica: 5 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -286.538579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.538579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.538579 (E_RNA) where: Base-Base interactions energy: -134.633 where: short stacking energy: -93.755 Base-Backbone interact. energy: -0.866 local terms energy: -151.039168 where: bonds (distance) C4'-P energy: -40.088 bonds (distance) P-C4' energy: -35.218 flat angles C4'-P-C4' energy: -48.200 flat angles P-C4'-P energy: -10.849 tors. eta vs tors. theta energy: -16.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -758.592286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.592286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.592286 (E_RNA) where: Base-Base interactions energy: -485.912 where: short stacking energy: -239.476 Base-Backbone interact. energy: 1.056 local terms energy: -273.736955 where: bonds (distance) C4'-P energy: -49.084 bonds (distance) P-C4' energy: -56.078 flat angles C4'-P-C4' energy: -53.983 flat angles P-C4'-P energy: -44.203 tors. eta vs tors. theta energy: -70.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -749.319722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.319722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.319722 (E_RNA) where: Base-Base interactions energy: -499.496 where: short stacking energy: -227.128 Base-Backbone interact. energy: 5.413 local terms energy: -255.236021 where: bonds (distance) C4'-P energy: -54.186 bonds (distance) P-C4' energy: -51.606 flat angles C4'-P-C4' energy: -53.179 flat angles P-C4'-P energy: -31.283 tors. eta vs tors. theta energy: -64.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -703.992228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.992228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.992228 (E_RNA) where: Base-Base interactions energy: -459.083 where: short stacking energy: -217.914 Base-Backbone interact. energy: -0.675 local terms energy: -244.234908 where: bonds (distance) C4'-P energy: -41.773 bonds (distance) P-C4' energy: -53.912 flat angles C4'-P-C4' energy: -51.269 flat angles P-C4'-P energy: -38.095 tors. eta vs tors. theta energy: -59.185 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: 4, replica: 4 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -643.162224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.162224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.162224 (E_RNA) where: Base-Base interactions energy: -422.855 where: short stacking energy: -193.579 Base-Backbone interact. energy: -1.770 local terms energy: -218.537574 where: bonds (distance) C4'-P energy: -41.705 bonds (distance) P-C4' energy: -47.704 flat angles C4'-P-C4' energy: -45.781 flat angles P-C4'-P energy: -32.337 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: 5, replica: 1 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -646.725037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.725037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.725037 (E_RNA) where: Base-Base interactions energy: -424.703 where: short stacking energy: -193.097 Base-Backbone interact. energy: -0.802 local terms energy: -221.219790 where: bonds (distance) C4'-P energy: -43.504 bonds (distance) P-C4' energy: -52.474 flat angles C4'-P-C4' energy: -51.145 flat angles P-C4'-P energy: -28.742 tors. eta vs tors. theta energy: -45.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -547.857109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.857109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.857109 (E_RNA) where: Base-Base interactions energy: -357.518 where: short stacking energy: -163.142 Base-Backbone interact. energy: -1.083 local terms energy: -189.255989 where: bonds (distance) C4'-P energy: -30.517 bonds (distance) P-C4' energy: -43.595 flat angles C4'-P-C4' energy: -46.584 flat angles P-C4'-P energy: -27.657 tors. eta vs tors. theta energy: -40.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -499.830914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.830914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.830914 (E_RNA) where: Base-Base interactions energy: -318.515 where: short stacking energy: -156.265 Base-Backbone interact. energy: 4.096 local terms energy: -185.412266 where: bonds (distance) C4'-P energy: -42.664 bonds (distance) P-C4' energy: -47.898 flat angles C4'-P-C4' energy: -46.426 flat angles P-C4'-P energy: -7.508 tors. eta vs tors. theta energy: -40.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -295.084470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.084470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.084470 (E_RNA) where: Base-Base interactions energy: -152.576 where: short stacking energy: -96.786 Base-Backbone interact. energy: 1.294 local terms energy: -143.802888 where: bonds (distance) C4'-P energy: -38.169 bonds (distance) P-C4' energy: -39.226 flat angles C4'-P-C4' energy: -42.759 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -9.099 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: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -308.345962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.345962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.345962 (E_RNA) where: Base-Base interactions energy: -148.564 where: short stacking energy: -95.706 Base-Backbone interact. energy: 0.017 local terms energy: -159.798496 where: bonds (distance) C4'-P energy: -43.336 bonds (distance) P-C4' energy: -43.830 flat angles C4'-P-C4' energy: -38.573 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -9.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -273.118074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.118074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.118074 (E_RNA) where: Base-Base interactions energy: -135.062 where: short stacking energy: -69.072 Base-Backbone interact. energy: 1.633 local terms energy: -139.689108 where: bonds (distance) C4'-P energy: -44.098 bonds (distance) P-C4' energy: -34.136 flat angles C4'-P-C4' energy: -45.735 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: 3.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -753.754731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.754731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.754731 (E_RNA) where: Base-Base interactions energy: -487.725 where: short stacking energy: -259.338 Base-Backbone interact. energy: -1.779 local terms energy: -264.250441 where: bonds (distance) C4'-P energy: -49.091 bonds (distance) P-C4' energy: -49.636 flat angles C4'-P-C4' energy: -59.183 flat angles P-C4'-P energy: -32.284 tors. eta vs tors. theta energy: -74.056 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: 2, replica: 3 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -738.967098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.967098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.967098 (E_RNA) where: Base-Base interactions energy: -503.690 where: short stacking energy: -229.663 Base-Backbone interact. energy: -1.422 local terms energy: -233.854551 where: bonds (distance) C4'-P energy: -46.057 bonds (distance) P-C4' energy: -49.924 flat angles C4'-P-C4' energy: -46.437 flat angles P-C4'-P energy: -34.442 tors. eta vs tors. theta energy: -56.994 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: 10 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -685.355207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.355207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.355207 (E_RNA) where: Base-Base interactions energy: -453.177 where: short stacking energy: -215.626 Base-Backbone interact. energy: 0.037 local terms energy: -232.215791 where: bonds (distance) C4'-P energy: -42.346 bonds (distance) P-C4' energy: -39.830 flat angles C4'-P-C4' energy: -56.840 flat angles P-C4'-P energy: -37.627 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: 4 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -609.096667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.096667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.096667 (E_RNA) where: Base-Base interactions energy: -400.779 where: short stacking energy: -188.157 Base-Backbone interact. energy: -1.013 local terms energy: -207.305157 where: bonds (distance) C4'-P energy: -46.947 bonds (distance) P-C4' energy: -43.341 flat angles C4'-P-C4' energy: -40.664 flat angles P-C4'-P energy: -33.326 tors. eta vs tors. theta energy: -43.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -572.113374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.113374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.113374 (E_RNA) where: Base-Base interactions energy: -376.245 where: short stacking energy: -185.519 Base-Backbone interact. energy: -0.003 local terms energy: -195.865680 where: bonds (distance) C4'-P energy: -41.645 bonds (distance) P-C4' energy: -44.120 flat angles C4'-P-C4' energy: -46.943 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -39.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -582.584581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.584581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.584581 (E_RNA) where: Base-Base interactions energy: -394.400 where: short stacking energy: -167.711 Base-Backbone interact. energy: -1.137 local terms energy: -187.047011 where: bonds (distance) C4'-P energy: -39.123 bonds (distance) P-C4' energy: -39.686 flat angles C4'-P-C4' energy: -43.224 flat angles P-C4'-P energy: -34.208 tors. eta vs tors. theta energy: -30.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -505.349191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.349191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.349191 (E_RNA) where: Base-Base interactions energy: -314.544 where: short stacking energy: -152.448 Base-Backbone interact. energy: -0.344 local terms energy: -190.461458 where: bonds (distance) C4'-P energy: -41.021 bonds (distance) P-C4' energy: -40.757 flat angles C4'-P-C4' energy: -43.057 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -41.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -310.475492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.475492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.475492 (E_RNA) where: Base-Base interactions energy: -147.040 where: short stacking energy: -81.752 Base-Backbone interact. energy: 2.346 local terms energy: -165.781591 where: bonds (distance) C4'-P energy: -45.147 bonds (distance) P-C4' energy: -50.974 flat angles C4'-P-C4' energy: -41.962 flat angles P-C4'-P energy: -34.287 tors. eta vs tors. theta energy: 6.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -292.567642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.567642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.567642 (E_RNA) where: Base-Base interactions energy: -144.965 where: short stacking energy: -81.965 Base-Backbone interact. energy: -0.874 local terms energy: -146.728450 where: bonds (distance) C4'-P energy: -40.018 bonds (distance) P-C4' energy: -42.464 flat angles C4'-P-C4' energy: -40.082 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: 2.231 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: 9 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -271.569393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.569393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.569393 (E_RNA) where: Base-Base interactions energy: -128.386 where: short stacking energy: -77.090 Base-Backbone interact. energy: -1.283 local terms energy: -141.901119 where: bonds (distance) C4'-P energy: -35.462 bonds (distance) P-C4' energy: -47.389 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -4.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -761.735213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.735213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.735213 (E_RNA) where: Base-Base interactions energy: -488.536 where: short stacking energy: -253.080 Base-Backbone interact. energy: -3.053 local terms energy: -270.146233 where: bonds (distance) C4'-P energy: -41.941 bonds (distance) P-C4' energy: -56.475 flat angles C4'-P-C4' energy: -54.369 flat angles P-C4'-P energy: -42.839 tors. eta vs tors. theta energy: -74.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -743.802380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.802380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.802380 (E_RNA) where: Base-Base interactions energy: -497.765 where: short stacking energy: -217.203 Base-Backbone interact. energy: 2.185 local terms energy: -248.223080 where: bonds (distance) C4'-P energy: -43.890 bonds (distance) P-C4' energy: -53.397 flat angles C4'-P-C4' energy: -56.532 flat angles P-C4'-P energy: -31.233 tors. eta vs tors. theta energy: -63.170 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: 10 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -662.553957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.553957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.553957 (E_RNA) where: Base-Base interactions energy: -428.331 where: short stacking energy: -205.076 Base-Backbone interact. energy: 0.107 local terms energy: -234.330042 where: bonds (distance) C4'-P energy: -45.209 bonds (distance) P-C4' energy: -40.352 flat angles C4'-P-C4' energy: -59.122 flat angles P-C4'-P energy: -34.123 tors. eta vs tors. theta energy: -55.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -619.203254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.203254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.203254 (E_RNA) where: Base-Base interactions energy: -410.319 where: short stacking energy: -206.928 Base-Backbone interact. energy: 4.123 local terms energy: -213.007274 where: bonds (distance) C4'-P energy: -46.750 bonds (distance) P-C4' energy: -42.617 flat angles C4'-P-C4' energy: -42.685 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -56.394 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: 5, replica: 8 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -585.117890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.117890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.117890 (E_RNA) where: Base-Base interactions energy: -369.524 where: short stacking energy: -159.939 Base-Backbone interact. energy: 0.021 local terms energy: -215.615004 where: bonds (distance) C4'-P energy: -43.428 bonds (distance) P-C4' energy: -41.781 flat angles C4'-P-C4' energy: -49.403 flat angles P-C4'-P energy: -35.515 tors. eta vs tors. theta energy: -45.489 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: 1 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -573.893592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.893592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.893592 (E_RNA) where: Base-Base interactions energy: -373.257 where: short stacking energy: -179.580 Base-Backbone interact. energy: -0.826 local terms energy: -199.810793 where: bonds (distance) C4'-P energy: -42.452 bonds (distance) P-C4' energy: -39.042 flat angles C4'-P-C4' energy: -45.911 flat angles P-C4'-P energy: -28.388 tors. eta vs tors. theta energy: -44.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -507.539809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.539809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.539809 (E_RNA) where: Base-Base interactions energy: -309.629 where: short stacking energy: -167.469 Base-Backbone interact. energy: -0.070 local terms energy: -197.840639 where: bonds (distance) C4'-P energy: -34.982 bonds (distance) P-C4' energy: -48.319 flat angles C4'-P-C4' energy: -42.032 flat angles P-C4'-P energy: -33.127 tors. eta vs tors. theta energy: -39.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -307.931526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.931526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.931526 (E_RNA) where: Base-Base interactions energy: -164.904 where: short stacking energy: -89.481 Base-Backbone interact. energy: -0.454 local terms energy: -142.573957 where: bonds (distance) C4'-P energy: -35.127 bonds (distance) P-C4' energy: -39.997 flat angles C4'-P-C4' energy: -49.892 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -6.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -278.058324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.058324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.058324 (E_RNA) where: Base-Base interactions energy: -141.688 where: short stacking energy: -76.454 Base-Backbone interact. energy: -1.174 local terms energy: -135.195873 where: bonds (distance) C4'-P energy: -34.619 bonds (distance) P-C4' energy: -48.277 flat angles C4'-P-C4' energy: -45.564 flat angles P-C4'-P energy: -21.596 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: 10, replica: 9 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -264.523157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.523157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.523157 (E_RNA) where: Base-Base interactions energy: -127.413 where: short stacking energy: -81.423 Base-Backbone interact. energy: -0.113 local terms energy: -136.996434 where: bonds (distance) C4'-P energy: -34.270 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -3.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -779.034498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.034498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.034498 (E_RNA) where: Base-Base interactions energy: -501.975 where: short stacking energy: -253.867 Base-Backbone interact. energy: -3.140 local terms energy: -273.919738 where: bonds (distance) C4'-P energy: -52.717 bonds (distance) P-C4' energy: -51.703 flat angles C4'-P-C4' energy: -53.735 flat angles P-C4'-P energy: -38.116 tors. eta vs tors. theta energy: -77.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -747.966289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.966289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.966289 (E_RNA) where: Base-Base interactions energy: -500.017 where: short stacking energy: -220.811 Base-Backbone interact. energy: -1.240 local terms energy: -246.708796 where: bonds (distance) C4'-P energy: -46.439 bonds (distance) P-C4' energy: -43.455 flat angles C4'-P-C4' energy: -58.317 flat angles P-C4'-P energy: -32.730 tors. eta vs tors. theta energy: -65.768 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: 3, replica: 10 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -688.508402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.508402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.508402 (E_RNA) where: Base-Base interactions energy: -449.583 where: short stacking energy: -222.509 Base-Backbone interact. energy: -0.830 local terms energy: -238.095105 where: bonds (distance) C4'-P energy: -46.116 bonds (distance) P-C4' energy: -46.727 flat angles C4'-P-C4' energy: -46.895 flat angles P-C4'-P energy: -36.636 tors. eta vs tors. theta energy: -61.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -624.457013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.457013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.457013 (E_RNA) where: Base-Base interactions energy: -389.002 where: short stacking energy: -190.024 Base-Backbone interact. energy: -0.751 local terms energy: -234.703714 where: bonds (distance) C4'-P energy: -54.910 bonds (distance) P-C4' energy: -49.142 flat angles C4'-P-C4' energy: -49.209 flat angles P-C4'-P energy: -29.540 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: 5, replica: 1 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -607.245927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.245927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.245927 (E_RNA) where: Base-Base interactions energy: -387.891 where: short stacking energy: -196.501 Base-Backbone interact. energy: -1.603 local terms energy: -217.752492 where: bonds (distance) C4'-P energy: -35.945 bonds (distance) P-C4' energy: -55.533 flat angles C4'-P-C4' energy: -49.694 flat angles P-C4'-P energy: -31.249 tors. eta vs tors. theta energy: -45.331 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: 8 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -576.447230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.447230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.447230 (E_RNA) where: Base-Base interactions energy: -370.498 where: short stacking energy: -179.878 Base-Backbone interact. energy: -0.658 local terms energy: -205.290741 where: bonds (distance) C4'-P energy: -35.562 bonds (distance) P-C4' energy: -49.202 flat angles C4'-P-C4' energy: -45.275 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -498.467808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.467808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.467808 (E_RNA) where: Base-Base interactions energy: -297.060 where: short stacking energy: -146.758 Base-Backbone interact. energy: -0.439 local terms energy: -200.968957 where: bonds (distance) C4'-P energy: -39.884 bonds (distance) P-C4' energy: -51.789 flat angles C4'-P-C4' energy: -47.761 flat angles P-C4'-P energy: -33.330 tors. eta vs tors. theta energy: -28.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -320.096233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.096233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.096233 (E_RNA) where: Base-Base interactions energy: -153.271 where: short stacking energy: -92.220 Base-Backbone interact. energy: -0.495 local terms energy: -166.329903 where: bonds (distance) C4'-P energy: -43.180 bonds (distance) P-C4' energy: -40.033 flat angles C4'-P-C4' energy: -50.629 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -10.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -285.589680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.589680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.589680 (E_RNA) where: Base-Base interactions energy: -147.875 where: short stacking energy: -98.278 Base-Backbone interact. energy: 0.760 local terms energy: -138.474291 where: bonds (distance) C4'-P energy: -35.835 bonds (distance) P-C4' energy: -47.099 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -1.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -263.521999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.521999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.521999 (E_RNA) where: Base-Base interactions energy: -133.601 where: short stacking energy: -88.178 Base-Backbone interact. energy: 2.009 local terms energy: -131.930235 where: bonds (distance) C4'-P energy: -37.887 bonds (distance) P-C4' energy: -35.299 flat angles C4'-P-C4' energy: -34.600 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -0.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -777.675765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.675765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.675765 (E_RNA) where: Base-Base interactions energy: -511.738 where: short stacking energy: -257.201 Base-Backbone interact. energy: -2.249 local terms energy: -263.688625 where: bonds (distance) C4'-P energy: -49.370 bonds (distance) P-C4' energy: -48.348 flat angles C4'-P-C4' energy: -59.438 flat angles P-C4'-P energy: -34.308 tors. eta vs tors. theta energy: -72.225 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: 3 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -732.982023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.982023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.982023 (E_RNA) where: Base-Base interactions energy: -482.148 where: short stacking energy: -210.855 Base-Backbone interact. energy: -1.682 local terms energy: -249.152006 where: bonds (distance) C4'-P energy: -45.015 bonds (distance) P-C4' energy: -52.978 flat angles C4'-P-C4' energy: -58.127 flat angles P-C4'-P energy: -37.465 tors. eta vs tors. theta energy: -55.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -663.533935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.533935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.533935 (E_RNA) where: Base-Base interactions energy: -434.624 where: short stacking energy: -198.250 Base-Backbone interact. energy: -0.533 local terms energy: -228.376792 where: bonds (distance) C4'-P energy: -40.263 bonds (distance) P-C4' energy: -44.197 flat angles C4'-P-C4' energy: -55.438 flat angles P-C4'-P energy: -34.918 tors. eta vs tors. theta energy: -53.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -664.765774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.765774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.765774 (E_RNA) where: Base-Base interactions energy: -426.966 where: short stacking energy: -194.275 Base-Backbone interact. energy: -0.674 local terms energy: -237.126145 where: bonds (distance) C4'-P energy: -45.546 bonds (distance) P-C4' energy: -52.342 flat angles C4'-P-C4' energy: -50.272 flat angles P-C4'-P energy: -37.522 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: 5, replica: 1 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -613.964216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.964216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.964216 (E_RNA) where: Base-Base interactions energy: -378.902 where: short stacking energy: -197.462 Base-Backbone interact. energy: -0.993 local terms energy: -234.069481 where: bonds (distance) C4'-P energy: -44.151 bonds (distance) P-C4' energy: -46.944 flat angles C4'-P-C4' energy: -48.300 flat angles P-C4'-P energy: -39.955 tors. eta vs tors. theta energy: -54.720 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: 8 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -603.367784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.367784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.367784 (E_RNA) where: Base-Base interactions energy: -385.072 where: short stacking energy: -176.580 Base-Backbone interact. energy: -0.732 local terms energy: -217.563647 where: bonds (distance) C4'-P energy: -45.733 bonds (distance) P-C4' energy: -36.222 flat angles C4'-P-C4' energy: -42.230 flat angles P-C4'-P energy: -35.390 tors. eta vs tors. theta energy: -57.989 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: 7, replica: 7 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -486.695887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.695887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.695887 (E_RNA) where: Base-Base interactions energy: -299.896 where: short stacking energy: -161.632 Base-Backbone interact. energy: -1.249 local terms energy: -185.551257 where: bonds (distance) C4'-P energy: -44.265 bonds (distance) P-C4' energy: -40.149 flat angles C4'-P-C4' energy: -40.198 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -41.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -292.616583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.616583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.616583 (E_RNA) where: Base-Base interactions energy: -153.733 where: short stacking energy: -92.224 Base-Backbone interact. energy: -0.574 local terms energy: -138.309853 where: bonds (distance) C4'-P energy: -39.485 bonds (distance) P-C4' energy: -46.177 flat angles C4'-P-C4' energy: -37.822 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: 0.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -277.019435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.019435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.019435 (E_RNA) where: Base-Base interactions energy: -130.816 where: short stacking energy: -62.157 Base-Backbone interact. energy: -3.734 local terms energy: -142.469626 where: bonds (distance) C4'-P energy: -43.392 bonds (distance) P-C4' energy: -48.185 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -0.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -243.420365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.420365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.420365 (E_RNA) where: Base-Base interactions energy: -106.322 where: short stacking energy: -57.204 Base-Backbone interact. energy: 1.262 local terms energy: -138.360439 where: bonds (distance) C4'-P energy: -39.867 bonds (distance) P-C4' energy: -40.844 flat angles C4'-P-C4' energy: -36.691 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: 1.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -764.800843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.800843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.800843 (E_RNA) where: Base-Base interactions energy: -491.173 where: short stacking energy: -244.945 Base-Backbone interact. energy: -1.778 local terms energy: -271.850535 where: bonds (distance) C4'-P energy: -52.403 bonds (distance) P-C4' energy: -54.729 flat angles C4'-P-C4' energy: -55.068 flat angles P-C4'-P energy: -34.469 tors. eta vs tors. theta energy: -75.183 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: 3 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -754.475037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.475037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.475037 (E_RNA) where: Base-Base interactions energy: -506.093 where: short stacking energy: -231.095 Base-Backbone interact. energy: 0.464 local terms energy: -248.846395 where: bonds (distance) C4'-P energy: -44.537 bonds (distance) P-C4' energy: -44.641 flat angles C4'-P-C4' energy: -53.584 flat angles P-C4'-P energy: -40.486 tors. eta vs tors. theta energy: -65.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -699.649624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.649624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.649624 (E_RNA) where: Base-Base interactions energy: -461.551 where: short stacking energy: -212.502 Base-Backbone interact. energy: -0.690 local terms energy: -237.409109 where: bonds (distance) C4'-P energy: -51.338 bonds (distance) P-C4' energy: -47.578 flat angles C4'-P-C4' energy: -47.141 flat angles P-C4'-P energy: -36.964 tors. eta vs tors. theta energy: -54.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -651.865690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.865690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.865690 (E_RNA) where: Base-Base interactions energy: -424.039 where: short stacking energy: -208.067 Base-Backbone interact. energy: -0.622 local terms energy: -227.204853 where: bonds (distance) C4'-P energy: -49.643 bonds (distance) P-C4' energy: -46.908 flat angles C4'-P-C4' energy: -49.669 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -62.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -598.904227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.904227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.904227 (E_RNA) where: Base-Base interactions energy: -393.594 where: short stacking energy: -178.016 Base-Backbone interact. energy: 1.254 local terms energy: -206.564318 where: bonds (distance) C4'-P energy: -40.088 bonds (distance) P-C4' energy: -48.942 flat angles C4'-P-C4' energy: -49.787 flat angles P-C4'-P energy: -29.331 tors. eta vs tors. theta energy: -38.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -572.551623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.551623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.551623 (E_RNA) where: Base-Base interactions energy: -381.880 where: short stacking energy: -181.771 Base-Backbone interact. energy: 0.844 local terms energy: -191.516063 where: bonds (distance) C4'-P energy: -35.800 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -49.095 flat angles P-C4'-P energy: -35.192 tors. eta vs tors. theta energy: -47.543 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: 7 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -521.780072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.780072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.780072 (E_RNA) where: Base-Base interactions energy: -316.977 where: short stacking energy: -151.824 Base-Backbone interact. energy: -1.613 local terms energy: -203.190063 where: bonds (distance) C4'-P energy: -43.586 bonds (distance) P-C4' energy: -45.317 flat angles C4'-P-C4' energy: -43.534 flat angles P-C4'-P energy: -33.907 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: 8, replica: 9 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -294.526040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.526040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.526040 (E_RNA) where: Base-Base interactions energy: -136.293 where: short stacking energy: -90.500 Base-Backbone interact. energy: -0.398 local terms energy: -157.834942 where: bonds (distance) C4'-P energy: -35.420 bonds (distance) P-C4' energy: -48.370 flat angles C4'-P-C4' energy: -35.037 flat angles P-C4'-P energy: -30.078 tors. eta vs tors. theta energy: -8.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -311.614285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.614285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.614285 (E_RNA) where: Base-Base interactions energy: -157.204 where: short stacking energy: -106.292 Base-Backbone interact. energy: -1.189 local terms energy: -153.221528 where: bonds (distance) C4'-P energy: -31.682 bonds (distance) P-C4' energy: -40.914 flat angles C4'-P-C4' energy: -38.038 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -16.937 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: 10, replica: 5 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -269.293725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.293725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.293725 (E_RNA) where: Base-Base interactions energy: -131.801 where: short stacking energy: -69.212 Base-Backbone interact. energy: -1.024 local terms energy: -136.468729 where: bonds (distance) C4'-P energy: -47.921 bonds (distance) P-C4' energy: -47.754 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: 1.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -765.729083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.729083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.729083 (E_RNA) where: Base-Base interactions energy: -493.276 where: short stacking energy: -256.638 Base-Backbone interact. energy: -2.459 local terms energy: -269.994326 where: bonds (distance) C4'-P energy: -51.483 bonds (distance) P-C4' energy: -45.687 flat angles C4'-P-C4' energy: -56.281 flat angles P-C4'-P energy: -38.560 tors. eta vs tors. theta energy: -77.984 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: 3 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -752.863666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.863666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.863666 (E_RNA) where: Base-Base interactions energy: -506.941 where: short stacking energy: -235.353 Base-Backbone interact. energy: -0.665 local terms energy: -245.257597 where: bonds (distance) C4'-P energy: -47.134 bonds (distance) P-C4' energy: -47.824 flat angles C4'-P-C4' energy: -55.127 flat angles P-C4'-P energy: -28.914 tors. eta vs tors. theta energy: -66.259 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: 3, replica: 4 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -682.732267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.732267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.732267 (E_RNA) where: Base-Base interactions energy: -433.927 where: short stacking energy: -205.365 Base-Backbone interact. energy: 3.870 local terms energy: -252.675674 where: bonds (distance) C4'-P energy: -53.788 bonds (distance) P-C4' energy: -48.373 flat angles C4'-P-C4' energy: -52.882 flat angles P-C4'-P energy: -41.424 tors. eta vs tors. theta energy: -56.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -647.102348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.102348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.102348 (E_RNA) where: Base-Base interactions energy: -423.687 where: short stacking energy: -209.565 Base-Backbone interact. energy: -2.583 local terms energy: -220.832963 where: bonds (distance) C4'-P energy: -37.506 bonds (distance) P-C4' energy: -39.319 flat angles C4'-P-C4' energy: -54.456 flat angles P-C4'-P energy: -27.659 tors. eta vs tors. theta energy: -61.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -617.064379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.064379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.064379 (E_RNA) where: Base-Base interactions energy: -392.697 where: short stacking energy: -198.479 Base-Backbone interact. energy: 0.062 local terms energy: -224.428771 where: bonds (distance) C4'-P energy: -41.941 bonds (distance) P-C4' energy: -51.710 flat angles C4'-P-C4' energy: -47.910 flat angles P-C4'-P energy: -32.467 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: 6, replica: 1 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -603.829070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.829070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.829070 (E_RNA) where: Base-Base interactions energy: -386.664 where: short stacking energy: -199.885 Base-Backbone interact. energy: -0.891 local terms energy: -216.273986 where: bonds (distance) C4'-P energy: -41.357 bonds (distance) P-C4' energy: -47.461 flat angles C4'-P-C4' energy: -39.312 flat angles P-C4'-P energy: -29.756 tors. eta vs tors. theta energy: -58.388 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: 7 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -489.972829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.972829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.972829 (E_RNA) where: Base-Base interactions energy: -315.267 where: short stacking energy: -145.767 Base-Backbone interact. energy: 1.600 local terms energy: -176.305920 where: bonds (distance) C4'-P energy: -35.957 bonds (distance) P-C4' energy: -38.230 flat angles C4'-P-C4' energy: -41.758 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -41.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -313.184581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.184581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.184581 (E_RNA) where: Base-Base interactions energy: -163.933 where: short stacking energy: -106.711 Base-Backbone interact. energy: -1.673 local terms energy: -147.577733 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -41.432 flat angles C4'-P-C4' energy: -44.544 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -8.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -301.048517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.048517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.048517 (E_RNA) where: Base-Base interactions energy: -148.672 where: short stacking energy: -74.176 Base-Backbone interact. energy: -0.413 local terms energy: -151.963166 where: bonds (distance) C4'-P energy: -38.044 bonds (distance) P-C4' energy: -48.444 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -17.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -260.821603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.821603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.821603 (E_RNA) where: Base-Base interactions energy: -126.963 where: short stacking energy: -71.814 Base-Backbone interact. energy: -0.733 local terms energy: -133.125261 where: bonds (distance) C4'-P energy: -33.126 bonds (distance) P-C4' energy: -43.134 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -2.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -766.851735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.851735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.851735 (E_RNA) where: Base-Base interactions energy: -517.535 where: short stacking energy: -242.704 Base-Backbone interact. energy: -1.780 local terms energy: -247.536303 where: bonds (distance) C4'-P energy: -44.951 bonds (distance) P-C4' energy: -49.376 flat angles C4'-P-C4' energy: -54.140 flat angles P-C4'-P energy: -30.368 tors. eta vs tors. theta energy: -68.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -756.539627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.539627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.539627 (E_RNA) where: Base-Base interactions energy: -481.057 where: short stacking energy: -249.355 Base-Backbone interact. energy: -1.873 local terms energy: -273.609238 where: bonds (distance) C4'-P energy: -45.837 bonds (distance) P-C4' energy: -48.160 flat angles C4'-P-C4' energy: -55.092 flat angles P-C4'-P energy: -45.867 tors. eta vs tors. theta energy: -78.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -655.460523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.460523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.460523 (E_RNA) where: Base-Base interactions energy: -424.133 where: short stacking energy: -184.590 Base-Backbone interact. energy: -1.353 local terms energy: -229.973788 where: bonds (distance) C4'-P energy: -38.897 bonds (distance) P-C4' energy: -52.151 flat angles C4'-P-C4' energy: -49.471 flat angles P-C4'-P energy: -36.105 tors. eta vs tors. theta energy: -53.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -646.528130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.528130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.528130 (E_RNA) where: Base-Base interactions energy: -422.267 where: short stacking energy: -196.942 Base-Backbone interact. energy: -0.649 local terms energy: -223.612933 where: bonds (distance) C4'-P energy: -47.351 bonds (distance) P-C4' energy: -49.593 flat angles C4'-P-C4' energy: -48.236 flat angles P-C4'-P energy: -29.311 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -613.798577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.798577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.798577 (E_RNA) where: Base-Base interactions energy: -404.685 where: short stacking energy: -194.198 Base-Backbone interact. energy: 4.284 local terms energy: -213.397598 where: bonds (distance) C4'-P energy: -45.043 bonds (distance) P-C4' energy: -40.691 flat angles C4'-P-C4' energy: -44.852 flat angles P-C4'-P energy: -33.378 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: 6, replica: 1 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -573.786015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.786015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.786015 (E_RNA) where: Base-Base interactions energy: -348.075 where: short stacking energy: -166.515 Base-Backbone interact. energy: -1.040 local terms energy: -224.671104 where: bonds (distance) C4'-P energy: -53.043 bonds (distance) P-C4' energy: -42.996 flat angles C4'-P-C4' energy: -50.744 flat angles P-C4'-P energy: -36.530 tors. eta vs tors. theta energy: -41.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -476.005771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.005771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.005771 (E_RNA) where: Base-Base interactions energy: -281.440 where: short stacking energy: -143.580 Base-Backbone interact. energy: -0.737 local terms energy: -193.829130 where: bonds (distance) C4'-P energy: -38.972 bonds (distance) P-C4' energy: -47.028 flat angles C4'-P-C4' energy: -41.441 flat angles P-C4'-P energy: -33.737 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: 8, replica: 6 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -318.834137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.834137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.834137 (E_RNA) where: Base-Base interactions energy: -148.883 where: short stacking energy: -95.065 Base-Backbone interact. energy: -1.362 local terms energy: -168.589212 where: bonds (distance) C4'-P energy: -43.882 bonds (distance) P-C4' energy: -51.745 flat angles C4'-P-C4' energy: -42.193 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -5.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -277.373404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.373404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.373404 (E_RNA) where: Base-Base interactions energy: -125.690 where: short stacking energy: -81.925 Base-Backbone interact. energy: -1.764 local terms energy: -149.920046 where: bonds (distance) C4'-P energy: -29.988 bonds (distance) P-C4' energy: -51.116 flat angles C4'-P-C4' energy: -35.314 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -13.727 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: 9 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -267.985736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.985736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.985736 (E_RNA) where: Base-Base interactions energy: -132.681 where: short stacking energy: -72.838 Base-Backbone interact. energy: 0.924 local terms energy: -136.227881 where: bonds (distance) C4'-P energy: -43.123 bonds (distance) P-C4' energy: -37.205 flat angles C4'-P-C4' energy: -35.942 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -5.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -764.563010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.563010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.563010 (E_RNA) where: Base-Base interactions energy: -500.895 where: short stacking energy: -231.551 Base-Backbone interact. energy: -0.667 local terms energy: -263.001632 where: bonds (distance) C4'-P energy: -53.152 bonds (distance) P-C4' energy: -49.363 flat angles C4'-P-C4' energy: -56.504 flat angles P-C4'-P energy: -38.451 tors. eta vs tors. theta energy: -65.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -724.901378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.901378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.901378 (E_RNA) where: Base-Base interactions energy: -460.889 where: short stacking energy: -242.018 Base-Backbone interact. energy: -0.850 local terms energy: -263.162713 where: bonds (distance) C4'-P energy: -46.620 bonds (distance) P-C4' energy: -50.736 flat angles C4'-P-C4' energy: -50.232 flat angles P-C4'-P energy: -43.446 tors. eta vs tors. theta energy: -72.128 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: 3, replica: 4 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -683.904590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.904590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.904590 (E_RNA) where: Base-Base interactions energy: -453.742 where: short stacking energy: -232.405 Base-Backbone interact. energy: -0.833 local terms energy: -229.329505 where: bonds (distance) C4'-P energy: -40.951 bonds (distance) P-C4' energy: -43.873 flat angles C4'-P-C4' energy: -52.869 flat angles P-C4'-P energy: -32.521 tors. eta vs tors. theta energy: -59.115 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: 4, replica: 10 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -656.105155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.105155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.105155 (E_RNA) where: Base-Base interactions energy: -428.337 where: short stacking energy: -203.776 Base-Backbone interact. energy: -0.934 local terms energy: -226.834540 where: bonds (distance) C4'-P energy: -40.134 bonds (distance) P-C4' energy: -37.519 flat angles C4'-P-C4' energy: -54.688 flat angles P-C4'-P energy: -32.306 tors. eta vs tors. theta energy: -62.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -612.354486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.354486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.354486 (E_RNA) where: Base-Base interactions energy: -392.724 where: short stacking energy: -200.168 Base-Backbone interact. energy: -0.639 local terms energy: -218.991878 where: bonds (distance) C4'-P energy: -43.709 bonds (distance) P-C4' energy: -39.149 flat angles C4'-P-C4' energy: -45.746 flat angles P-C4'-P energy: -35.187 tors. eta vs tors. theta energy: -55.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -589.426990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.426990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.426990 (E_RNA) where: Base-Base interactions energy: -363.631 where: short stacking energy: -184.529 Base-Backbone interact. energy: -0.162 local terms energy: -225.634373 where: bonds (distance) C4'-P energy: -42.978 bonds (distance) P-C4' energy: -41.185 flat angles C4'-P-C4' energy: -51.289 flat angles P-C4'-P energy: -35.012 tors. eta vs tors. theta energy: -55.171 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: 7, replica: 7 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -500.695403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.695403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.695403 (E_RNA) where: Base-Base interactions energy: -313.997 where: short stacking energy: -139.291 Base-Backbone interact. energy: 1.502 local terms energy: -188.200178 where: bonds (distance) C4'-P energy: -37.945 bonds (distance) P-C4' energy: -48.327 flat angles C4'-P-C4' energy: -47.907 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -29.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -310.032974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.032974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.032974 (E_RNA) where: Base-Base interactions energy: -136.267 where: short stacking energy: -82.674 Base-Backbone interact. energy: -0.846 local terms energy: -172.919483 where: bonds (distance) C4'-P energy: -49.416 bonds (distance) P-C4' energy: -46.460 flat angles C4'-P-C4' energy: -34.728 flat angles P-C4'-P energy: -25.505 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: 9, replica: 6 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -278.702877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.702877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.702877 (E_RNA) where: Base-Base interactions energy: -131.064 where: short stacking energy: -73.774 Base-Backbone interact. energy: -0.922 local terms energy: -146.716533 where: bonds (distance) C4'-P energy: -45.501 bonds (distance) P-C4' energy: -34.600 flat angles C4'-P-C4' energy: -44.385 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -4.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -276.885886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.885886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.885886 (E_RNA) where: Base-Base interactions energy: -129.530 where: short stacking energy: -70.861 Base-Backbone interact. energy: 5.175 local terms energy: -152.530328 where: bonds (distance) C4'-P energy: -37.879 bonds (distance) P-C4' energy: -45.513 flat angles C4'-P-C4' energy: -41.596 flat angles P-C4'-P energy: -26.676 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: 3 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -754.604470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.604470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.604470 (E_RNA) where: Base-Base interactions energy: -509.787 where: short stacking energy: -208.926 Base-Backbone interact. energy: -1.490 local terms energy: -243.327516 where: bonds (distance) C4'-P energy: -49.101 bonds (distance) P-C4' energy: -53.814 flat angles C4'-P-C4' energy: -47.741 flat angles P-C4'-P energy: -33.872 tors. eta vs tors. theta energy: -58.800 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: 2 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -717.615724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.615724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.615724 (E_RNA) where: Base-Base interactions energy: -463.534 where: short stacking energy: -248.967 Base-Backbone interact. energy: -1.059 local terms energy: -253.022191 where: bonds (distance) C4'-P energy: -41.621 bonds (distance) P-C4' energy: -43.808 flat angles C4'-P-C4' energy: -59.594 flat angles P-C4'-P energy: -35.541 tors. eta vs tors. theta energy: -72.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -669.652264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.652264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.652264 (E_RNA) where: Base-Base interactions energy: -441.290 where: short stacking energy: -199.815 Base-Backbone interact. energy: -0.241 local terms energy: -228.121432 where: bonds (distance) C4'-P energy: -38.570 bonds (distance) P-C4' energy: -50.939 flat angles C4'-P-C4' energy: -50.386 flat angles P-C4'-P energy: -37.562 tors. eta vs tors. theta energy: -50.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -640.851247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.851247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.851247 (E_RNA) where: Base-Base interactions energy: -429.843 where: short stacking energy: -196.766 Base-Backbone interact. energy: -0.119 local terms energy: -210.889981 where: bonds (distance) C4'-P energy: -44.071 bonds (distance) P-C4' energy: -39.121 flat angles C4'-P-C4' energy: -50.574 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -599.402399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.402399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.402399 (E_RNA) where: Base-Base interactions energy: -378.070 where: short stacking energy: -195.994 Base-Backbone interact. energy: -0.545 local terms energy: -220.787791 where: bonds (distance) C4'-P energy: -42.940 bonds (distance) P-C4' energy: -48.888 flat angles C4'-P-C4' energy: -53.232 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -51.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -592.989793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.989793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.989793 (E_RNA) where: Base-Base interactions energy: -383.758 where: short stacking energy: -164.647 Base-Backbone interact. energy: -1.753 local terms energy: -207.479705 where: bonds (distance) C4'-P energy: -43.875 bonds (distance) P-C4' energy: -42.160 flat angles C4'-P-C4' energy: -50.399 flat angles P-C4'-P energy: -29.186 tors. eta vs tors. theta energy: -41.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -503.764952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.764952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.764952 (E_RNA) where: Base-Base interactions energy: -315.852 where: short stacking energy: -153.423 Base-Backbone interact. energy: 0.327 local terms energy: -188.239875 where: bonds (distance) C4'-P energy: -45.028 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -51.521 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -38.364 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: 5 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -314.325688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.325688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.325688 (E_RNA) where: Base-Base interactions energy: -140.910 where: short stacking energy: -78.401 Base-Backbone interact. energy: -1.403 local terms energy: -172.012113 where: bonds (distance) C4'-P energy: -42.584 bonds (distance) P-C4' energy: -53.710 flat angles C4'-P-C4' energy: -46.275 flat angles P-C4'-P energy: -30.813 tors. eta vs tors. theta energy: 1.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -307.416448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.416448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.416448 (E_RNA) where: Base-Base interactions energy: -148.441 where: short stacking energy: -83.182 Base-Backbone interact. energy: -0.893 local terms energy: -158.082549 where: bonds (distance) C4'-P energy: -40.119 bonds (distance) P-C4' energy: -41.756 flat angles C4'-P-C4' energy: -38.947 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -14.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -275.387033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.387033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.387033 (E_RNA) where: Base-Base interactions energy: -136.950 where: short stacking energy: -77.590 Base-Backbone interact. energy: -0.705 local terms energy: -137.732277 where: bonds (distance) C4'-P energy: -39.821 bonds (distance) P-C4' energy: -39.906 flat angles C4'-P-C4' energy: -39.074 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: 4.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -765.452989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.452989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.452989 (E_RNA) where: Base-Base interactions energy: -509.504 where: short stacking energy: -205.714 Base-Backbone interact. energy: -1.945 local terms energy: -254.003855 where: bonds (distance) C4'-P energy: -52.358 bonds (distance) P-C4' energy: -52.932 flat angles C4'-P-C4' energy: -54.304 flat angles P-C4'-P energy: -34.660 tors. eta vs tors. theta energy: -59.749 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: 2, replica: 2 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -714.277551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.277551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.277551 (E_RNA) where: Base-Base interactions energy: -474.484 where: short stacking energy: -230.277 Base-Backbone interact. energy: 0.856 local terms energy: -240.649631 where: bonds (distance) C4'-P energy: -45.030 bonds (distance) P-C4' energy: -44.531 flat angles C4'-P-C4' energy: -52.873 flat angles P-C4'-P energy: -34.701 tors. eta vs tors. theta energy: -63.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -674.514411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.514411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.514411 (E_RNA) where: Base-Base interactions energy: -446.329 where: short stacking energy: -207.612 Base-Backbone interact. energy: -0.695 local terms energy: -227.489852 where: bonds (distance) C4'-P energy: -47.649 bonds (distance) P-C4' energy: -48.958 flat angles C4'-P-C4' energy: -47.385 flat angles P-C4'-P energy: -30.762 tors. eta vs tors. theta energy: -52.737 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: 10 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -668.194578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.194578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.194578 (E_RNA) where: Base-Base interactions energy: -448.386 where: short stacking energy: -187.622 Base-Backbone interact. energy: -0.079 local terms energy: -219.730100 where: bonds (distance) C4'-P energy: -43.772 bonds (distance) P-C4' energy: -43.732 flat angles C4'-P-C4' energy: -53.082 flat angles P-C4'-P energy: -32.925 tors. eta vs tors. theta energy: -46.219 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: 1 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -578.667513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.667513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.667513 (E_RNA) where: Base-Base interactions energy: -356.448 where: short stacking energy: -176.701 Base-Backbone interact. energy: -0.137 local terms energy: -222.082350 where: bonds (distance) C4'-P energy: -38.013 bonds (distance) P-C4' energy: -45.647 flat angles C4'-P-C4' energy: -51.559 flat angles P-C4'-P energy: -32.674 tors. eta vs tors. theta energy: -54.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -668.929686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.929686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.929686 (E_RNA) where: Base-Base interactions energy: -445.923 where: short stacking energy: -216.198 Base-Backbone interact. energy: 5.533 local terms energy: -228.540214 where: bonds (distance) C4'-P energy: -43.107 bonds (distance) P-C4' energy: -42.296 flat angles C4'-P-C4' energy: -53.570 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -62.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -499.115104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.115104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.115104 (E_RNA) where: Base-Base interactions energy: -292.869 where: short stacking energy: -139.559 Base-Backbone interact. energy: -0.167 local terms energy: -206.078809 where: bonds (distance) C4'-P energy: -44.066 bonds (distance) P-C4' energy: -43.986 flat angles C4'-P-C4' energy: -48.856 flat angles P-C4'-P energy: -34.351 tors. eta vs tors. theta energy: -34.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -306.555016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.555016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.555016 (E_RNA) where: Base-Base interactions energy: -144.396 where: short stacking energy: -84.093 Base-Backbone interact. energy: -0.792 local terms energy: -161.367016 where: bonds (distance) C4'-P energy: -48.319 bonds (distance) P-C4' energy: -43.850 flat angles C4'-P-C4' energy: -38.154 flat angles P-C4'-P energy: -31.530 tors. eta vs tors. theta energy: 0.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -275.756012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.756012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.756012 (E_RNA) where: Base-Base interactions energy: -122.231 where: short stacking energy: -76.535 Base-Backbone interact. energy: 1.887 local terms energy: -155.412247 where: bonds (distance) C4'-P energy: -47.570 bonds (distance) P-C4' energy: -44.658 flat angles C4'-P-C4' energy: -42.015 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: 3.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -281.900728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.900728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.900728 (E_RNA) where: Base-Base interactions energy: -138.080 where: short stacking energy: -83.310 Base-Backbone interact. energy: 2.461 local terms energy: -146.281639 where: bonds (distance) C4'-P energy: -49.177 bonds (distance) P-C4' energy: -45.987 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -2.546 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: 3 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -766.211381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.211381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.211381 (E_RNA) where: Base-Base interactions energy: -526.574 where: short stacking energy: -223.271 Base-Backbone interact. energy: -1.444 local terms energy: -238.194065 where: bonds (distance) C4'-P energy: -52.778 bonds (distance) P-C4' energy: -55.507 flat angles C4'-P-C4' energy: -45.512 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -59.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -705.457918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.457918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.457918 (E_RNA) where: Base-Base interactions energy: -454.700 where: short stacking energy: -229.633 Base-Backbone interact. energy: 0.046 local terms energy: -250.803917 where: bonds (distance) C4'-P energy: -45.164 bonds (distance) P-C4' energy: -48.641 flat angles C4'-P-C4' energy: -52.342 flat angles P-C4'-P energy: -29.037 tors. eta vs tors. theta energy: -75.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -711.545582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.545582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.545582 (E_RNA) where: Base-Base interactions energy: -466.861 where: short stacking energy: -208.665 Base-Backbone interact. energy: -0.531 local terms energy: -244.153295 where: bonds (distance) C4'-P energy: -50.655 bonds (distance) P-C4' energy: -54.674 flat angles C4'-P-C4' energy: -56.145 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -57.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -633.683463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.683463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.683463 (E_RNA) where: Base-Base interactions energy: -420.940 where: short stacking energy: -203.520 Base-Backbone interact. energy: -1.133 local terms energy: -211.610853 where: bonds (distance) C4'-P energy: -40.682 bonds (distance) P-C4' energy: -47.686 flat angles C4'-P-C4' energy: -43.605 flat angles P-C4'-P energy: -30.513 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: 5, replica: 8 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -663.480450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.480450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.480450 (E_RNA) where: Base-Base interactions energy: -446.907 where: short stacking energy: -209.736 Base-Backbone interact. energy: -0.823 local terms energy: -215.750722 where: bonds (distance) C4'-P energy: -32.436 bonds (distance) P-C4' energy: -45.684 flat angles C4'-P-C4' energy: -45.371 flat angles P-C4'-P energy: -28.855 tors. eta vs tors. theta energy: -63.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -571.267271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.267271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.267271 (E_RNA) where: Base-Base interactions energy: -346.382 where: short stacking energy: -160.959 Base-Backbone interact. energy: -1.197 local terms energy: -223.687821 where: bonds (distance) C4'-P energy: -43.737 bonds (distance) P-C4' energy: -46.964 flat angles C4'-P-C4' energy: -50.786 flat angles P-C4'-P energy: -31.674 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -511.708015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.708015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.708015 (E_RNA) where: Base-Base interactions energy: -310.418 where: short stacking energy: -152.208 Base-Backbone interact. energy: 2.511 local terms energy: -203.801347 where: bonds (distance) C4'-P energy: -42.436 bonds (distance) P-C4' energy: -52.110 flat angles C4'-P-C4' energy: -49.719 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -37.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -323.126153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.126153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.126153 (E_RNA) where: Base-Base interactions energy: -159.675 where: short stacking energy: -86.695 Base-Backbone interact. energy: -1.386 local terms energy: -162.065665 where: bonds (distance) C4'-P energy: -44.661 bonds (distance) P-C4' energy: -49.315 flat angles C4'-P-C4' energy: -40.387 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -6.016 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: 5 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -305.718693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.718693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.718693 (E_RNA) where: Base-Base interactions energy: -129.642 where: short stacking energy: -80.795 Base-Backbone interact. energy: -0.255 local terms energy: -175.821126 where: bonds (distance) C4'-P energy: -46.239 bonds (distance) P-C4' energy: -50.819 flat angles C4'-P-C4' energy: -44.249 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -15.898 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: 10, replica: 6 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -291.452266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.452266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.452266 (E_RNA) where: Base-Base interactions energy: -128.496 where: short stacking energy: -83.932 Base-Backbone interact. energy: -0.345 local terms energy: -162.611837 where: bonds (distance) C4'-P energy: -44.317 bonds (distance) P-C4' energy: -55.282 flat angles C4'-P-C4' energy: -44.723 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -3.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -755.517685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.517685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.517685 (E_RNA) where: Base-Base interactions energy: -507.779 where: short stacking energy: -216.229 Base-Backbone interact. energy: -1.219 local terms energy: -246.519607 where: bonds (distance) C4'-P energy: -50.453 bonds (distance) P-C4' energy: -50.406 flat angles C4'-P-C4' energy: -57.129 flat angles P-C4'-P energy: -31.224 tors. eta vs tors. theta energy: -57.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -714.006961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.006961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.006961 (E_RNA) where: Base-Base interactions energy: -453.076 where: short stacking energy: -251.532 Base-Backbone interact. energy: -0.901 local terms energy: -260.030231 where: bonds (distance) C4'-P energy: -51.167 bonds (distance) P-C4' energy: -51.080 flat angles C4'-P-C4' energy: -49.612 flat angles P-C4'-P energy: -29.833 tors. eta vs tors. theta energy: -78.338 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: 3, replica: 10 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -690.576923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.576923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.576923 (E_RNA) where: Base-Base interactions energy: -460.724 where: short stacking energy: -187.654 Base-Backbone interact. energy: -0.063 local terms energy: -229.789407 where: bonds (distance) C4'-P energy: -42.682 bonds (distance) P-C4' energy: -49.030 flat angles C4'-P-C4' energy: -48.423 flat angles P-C4'-P energy: -32.002 tors. eta vs tors. theta energy: -57.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -712.395108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.395108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.395108 (E_RNA) where: Base-Base interactions energy: -459.630 where: short stacking energy: -216.283 Base-Backbone interact. energy: -1.698 local terms energy: -251.067457 where: bonds (distance) C4'-P energy: -50.828 bonds (distance) P-C4' energy: -52.348 flat angles C4'-P-C4' energy: -49.984 flat angles P-C4'-P energy: -35.349 tors. eta vs tors. theta energy: -62.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -643.746839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.746839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.746839 (E_RNA) where: Base-Base interactions energy: -438.816 where: short stacking energy: -200.984 Base-Backbone interact. energy: -1.627 local terms energy: -203.304486 where: bonds (distance) C4'-P energy: -42.032 bonds (distance) P-C4' energy: -50.576 flat angles C4'-P-C4' energy: -46.969 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -44.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -541.889205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.889205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.889205 (E_RNA) where: Base-Base interactions energy: -338.355 where: short stacking energy: -162.144 Base-Backbone interact. energy: -0.752 local terms energy: -202.781723 where: bonds (distance) C4'-P energy: -37.018 bonds (distance) P-C4' energy: -47.174 flat angles C4'-P-C4' energy: -47.251 flat angles P-C4'-P energy: -33.192 tors. eta vs tors. theta energy: -38.147 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: 7, replica: 7 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -518.716619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.716619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.716619 (E_RNA) where: Base-Base interactions energy: -338.532 where: short stacking energy: -149.956 Base-Backbone interact. energy: 2.511 local terms energy: -182.696224 where: bonds (distance) C4'-P energy: -38.280 bonds (distance) P-C4' energy: -41.205 flat angles C4'-P-C4' energy: -41.909 flat angles P-C4'-P energy: -27.394 tors. eta vs tors. theta energy: -33.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -308.093447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.093447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.093447 (E_RNA) where: Base-Base interactions energy: -145.041 where: short stacking energy: -93.746 Base-Backbone interact. energy: -0.242 local terms energy: -162.810953 where: bonds (distance) C4'-P energy: -32.469 bonds (distance) P-C4' energy: -53.928 flat angles C4'-P-C4' energy: -41.198 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -12.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -275.063830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.063830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.063830 (E_RNA) where: Base-Base interactions energy: -122.405 where: short stacking energy: -77.528 Base-Backbone interact. energy: -0.741 local terms energy: -151.918448 where: bonds (distance) C4'-P energy: -36.289 bonds (distance) P-C4' energy: -43.488 flat angles C4'-P-C4' energy: -41.438 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -3.858 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: 6 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -271.115793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.115793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.115793 (E_RNA) where: Base-Base interactions energy: -116.159 where: short stacking energy: -68.594 Base-Backbone interact. energy: 0.100 local terms energy: -155.057090 where: bonds (distance) C4'-P energy: -44.115 bonds (distance) P-C4' energy: -42.779 flat angles C4'-P-C4' energy: -37.551 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -13.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -760.291016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.291016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.291016 (E_RNA) where: Base-Base interactions energy: -521.496 where: short stacking energy: -236.222 Base-Backbone interact. energy: 1.957 local terms energy: -240.751524 where: bonds (distance) C4'-P energy: -47.766 bonds (distance) P-C4' energy: -45.204 flat angles C4'-P-C4' energy: -49.062 flat angles P-C4'-P energy: -35.981 tors. eta vs tors. theta energy: -62.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -701.417150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.417150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.417150 (E_RNA) where: Base-Base interactions energy: -442.090 where: short stacking energy: -223.325 Base-Backbone interact. energy: 0.252 local terms energy: -259.579224 where: bonds (distance) C4'-P energy: -47.889 bonds (distance) P-C4' energy: -53.652 flat angles C4'-P-C4' energy: -55.592 flat angles P-C4'-P energy: -31.926 tors. eta vs tors. theta energy: -70.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -703.491342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.491342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.491342 (E_RNA) where: Base-Base interactions energy: -474.017 where: short stacking energy: -209.018 Base-Backbone interact. energy: -0.638 local terms energy: -228.835913 where: bonds (distance) C4'-P energy: -40.593 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -49.974 flat angles P-C4'-P energy: -34.302 tors. eta vs tors. theta energy: -56.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -694.752482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.752482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.752482 (E_RNA) where: Base-Base interactions energy: -463.261 where: short stacking energy: -220.866 Base-Backbone interact. energy: 0.147 local terms energy: -231.638752 where: bonds (distance) C4'-P energy: -43.622 bonds (distance) P-C4' energy: -41.912 flat angles C4'-P-C4' energy: -60.439 flat angles P-C4'-P energy: -32.571 tors. eta vs tors. theta energy: -53.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -648.146618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.146618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.146618 (E_RNA) where: Base-Base interactions energy: -431.944 where: short stacking energy: -197.524 Base-Backbone interact. energy: 8.739 local terms energy: -224.941244 where: bonds (distance) C4'-P energy: -42.411 bonds (distance) P-C4' energy: -48.226 flat angles C4'-P-C4' energy: -52.666 flat angles P-C4'-P energy: -27.319 tors. eta vs tors. theta energy: -54.319 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: 100 Temperature: 1.150000 Total energy: -539.531698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.531698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.531698 (E_RNA) where: Base-Base interactions energy: -350.542 where: short stacking energy: -150.971 Base-Backbone interact. energy: -1.086 local terms energy: -187.903693 where: bonds (distance) C4'-P energy: -34.343 bonds (distance) P-C4' energy: -47.583 flat angles C4'-P-C4' energy: -48.732 flat angles P-C4'-P energy: -31.169 tors. eta vs tors. theta energy: -26.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -538.076484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.076484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.076484 (E_RNA) where: Base-Base interactions energy: -333.450 where: short stacking energy: -169.076 Base-Backbone interact. energy: -0.117 local terms energy: -204.509061 where: bonds (distance) C4'-P energy: -34.620 bonds (distance) P-C4' energy: -45.527 flat angles C4'-P-C4' energy: -51.529 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -331.705708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.705708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.705708 (E_RNA) where: Base-Base interactions energy: -161.402 where: short stacking energy: -90.297 Base-Backbone interact. energy: 1.348 local terms energy: -171.651639 where: bonds (distance) C4'-P energy: -41.170 bonds (distance) P-C4' energy: -42.899 flat angles C4'-P-C4' energy: -40.763 flat angles P-C4'-P energy: -27.092 tors. eta vs tors. theta energy: -19.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -278.188998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.188998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.188998 (E_RNA) where: Base-Base interactions energy: -124.065 where: short stacking energy: -76.641 Base-Backbone interact. energy: 0.412 local terms energy: -154.536362 where: bonds (distance) C4'-P energy: -46.043 bonds (distance) P-C4' energy: -39.720 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -27.467 tors. eta vs tors. theta energy: -6.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -306.876728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.876728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.876728 (E_RNA) where: Base-Base interactions energy: -159.034 where: short stacking energy: -99.101 Base-Backbone interact. energy: 3.976 local terms energy: -151.818583 where: bonds (distance) C4'-P energy: -41.421 bonds (distance) P-C4' energy: -38.915 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -16.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -745.491389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.491389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.491389 (E_RNA) where: Base-Base interactions energy: -498.327 where: short stacking energy: -203.493 Base-Backbone interact. energy: -1.586 local terms energy: -245.578483 where: bonds (distance) C4'-P energy: -52.418 bonds (distance) P-C4' energy: -53.299 flat angles C4'-P-C4' energy: -54.183 flat angles P-C4'-P energy: -29.426 tors. eta vs tors. theta energy: -56.253 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: 2, replica: 10 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -719.748197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.748197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.748197 (E_RNA) where: Base-Base interactions energy: -485.451 where: short stacking energy: -223.045 Base-Backbone interact. energy: 1.885 local terms energy: -236.182150 where: bonds (distance) C4'-P energy: -41.453 bonds (distance) P-C4' energy: -49.900 flat angles C4'-P-C4' energy: -47.686 flat angles P-C4'-P energy: -32.012 tors. eta vs tors. theta energy: -65.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -691.283328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.283328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.283328 (E_RNA) where: Base-Base interactions energy: -429.856 where: short stacking energy: -212.562 Base-Backbone interact. energy: 0.565 local terms energy: -261.993128 where: bonds (distance) C4'-P energy: -50.514 bonds (distance) P-C4' energy: -47.808 flat angles C4'-P-C4' energy: -52.934 flat angles P-C4'-P energy: -37.394 tors. eta vs tors. theta energy: -73.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -665.650555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.650555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.650555 (E_RNA) where: Base-Base interactions energy: -453.089 where: short stacking energy: -199.562 Base-Backbone interact. energy: -0.590 local terms energy: -211.971972 where: bonds (distance) C4'-P energy: -40.655 bonds (distance) P-C4' energy: -40.699 flat angles C4'-P-C4' energy: -49.774 flat angles P-C4'-P energy: -30.720 tors. eta vs tors. theta energy: -50.123 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: 8 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -633.127839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.127839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.127839 (E_RNA) where: Base-Base interactions energy: -396.926 where: short stacking energy: -183.324 Base-Backbone interact. energy: -0.272 local terms energy: -235.929937 where: bonds (distance) C4'-P energy: -49.051 bonds (distance) P-C4' energy: -48.584 flat angles C4'-P-C4' energy: -52.918 flat angles P-C4'-P energy: -34.569 tors. eta vs tors. theta energy: -50.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -557.049157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.049157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.049157 (E_RNA) where: Base-Base interactions energy: -357.350 where: short stacking energy: -171.317 Base-Backbone interact. energy: -0.865 local terms energy: -198.835086 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -45.568 flat angles C4'-P-C4' energy: -42.406 flat angles P-C4'-P energy: -25.120 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: 7, replica: 7 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -497.705536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.705536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.705536 (E_RNA) where: Base-Base interactions energy: -314.313 where: short stacking energy: -144.904 Base-Backbone interact. energy: 1.892 local terms energy: -185.283921 where: bonds (distance) C4'-P energy: -36.780 bonds (distance) P-C4' energy: -42.037 flat angles C4'-P-C4' energy: -44.903 flat angles P-C4'-P energy: -28.819 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: 8, replica: 6 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -320.389640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.389640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.389640 (E_RNA) where: Base-Base interactions energy: -178.148 where: short stacking energy: -106.912 Base-Backbone interact. energy: -0.710 local terms energy: -141.531616 where: bonds (distance) C4'-P energy: -46.584 bonds (distance) P-C4' energy: -38.482 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -13.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -304.988917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.988917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.988917 (E_RNA) where: Base-Base interactions energy: -141.317 where: short stacking energy: -90.871 Base-Backbone interact. energy: 0.247 local terms energy: -163.919531 where: bonds (distance) C4'-P energy: -38.569 bonds (distance) P-C4' energy: -44.284 flat angles C4'-P-C4' energy: -41.783 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -12.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -259.335851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.335851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.335851 (E_RNA) where: Base-Base interactions energy: -108.641 where: short stacking energy: -60.080 Base-Backbone interact. energy: -0.538 local terms energy: -150.157342 where: bonds (distance) C4'-P energy: -40.397 bonds (distance) P-C4' energy: -41.869 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -32.721 tors. eta vs tors. theta energy: -0.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -737.094880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.094880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.094880 (E_RNA) where: Base-Base interactions energy: -480.211 where: short stacking energy: -229.664 Base-Backbone interact. energy: -0.529 local terms energy: -256.354600 where: bonds (distance) C4'-P energy: -45.018 bonds (distance) P-C4' energy: -55.311 flat angles C4'-P-C4' energy: -55.165 flat angles P-C4'-P energy: -37.279 tors. eta vs tors. theta energy: -63.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -732.381470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.381470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.381470 (E_RNA) where: Base-Base interactions energy: -491.512 where: short stacking energy: -217.399 Base-Backbone interact. energy: 0.342 local terms energy: -241.210643 where: bonds (distance) C4'-P energy: -48.895 bonds (distance) P-C4' energy: -45.490 flat angles C4'-P-C4' energy: -52.009 flat angles P-C4'-P energy: -29.505 tors. eta vs tors. theta energy: -65.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -697.856462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.856462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.856462 (E_RNA) where: Base-Base interactions energy: -454.484 where: short stacking energy: -216.771 Base-Backbone interact. energy: -0.537 local terms energy: -242.835872 where: bonds (distance) C4'-P energy: -41.982 bonds (distance) P-C4' energy: -51.110 flat angles C4'-P-C4' energy: -56.467 flat angles P-C4'-P energy: -35.681 tors. eta vs tors. theta energy: -57.595 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: 2 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -677.444431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.444431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.444431 (E_RNA) where: Base-Base interactions energy: -430.075 where: short stacking energy: -210.852 Base-Backbone interact. energy: -1.115 local terms energy: -246.254106 where: bonds (distance) C4'-P energy: -54.383 bonds (distance) P-C4' energy: -41.884 flat angles C4'-P-C4' energy: -48.453 flat angles P-C4'-P energy: -35.011 tors. eta vs tors. theta energy: -66.522 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: 8 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -628.491724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.491724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.491724 (E_RNA) where: Base-Base interactions energy: -409.144 where: short stacking energy: -174.345 Base-Backbone interact. energy: -0.431 local terms energy: -218.917263 where: bonds (distance) C4'-P energy: -41.005 bonds (distance) P-C4' energy: -45.530 flat angles C4'-P-C4' energy: -55.602 flat angles P-C4'-P energy: -31.039 tors. eta vs tors. theta energy: -45.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -557.257742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.257742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.257742 (E_RNA) where: Base-Base interactions energy: -363.876 where: short stacking energy: -170.178 Base-Backbone interact. energy: -0.158 local terms energy: -193.222945 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -55.720 flat angles C4'-P-C4' energy: -38.061 flat angles P-C4'-P energy: -27.602 tors. eta vs tors. theta energy: -42.073 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: 7 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -495.358000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.358000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.358000 (E_RNA) where: Base-Base interactions energy: -303.834 where: short stacking energy: -147.350 Base-Backbone interact. energy: -2.293 local terms energy: -189.230468 where: bonds (distance) C4'-P energy: -48.891 bonds (distance) P-C4' energy: -42.344 flat angles C4'-P-C4' energy: -49.675 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -26.181 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: 6 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -328.262231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.262231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.262231 (E_RNA) where: Base-Base interactions energy: -182.294 where: short stacking energy: -111.579 Base-Backbone interact. energy: 2.414 local terms energy: -148.382659 where: bonds (distance) C4'-P energy: -34.701 bonds (distance) P-C4' energy: -37.179 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -21.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -274.028894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.028894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.028894 (E_RNA) where: Base-Base interactions energy: -129.355 where: short stacking energy: -88.155 Base-Backbone interact. energy: -0.307 local terms energy: -144.367022 where: bonds (distance) C4'-P energy: -40.255 bonds (distance) P-C4' energy: -32.986 flat angles C4'-P-C4' energy: -37.538 flat angles P-C4'-P energy: -31.020 tors. eta vs tors. theta energy: -2.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -191.793631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.793631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.793631 (E_RNA) where: Base-Base interactions energy: -59.728 where: short stacking energy: -47.673 Base-Backbone interact. energy: -0.845 local terms energy: -131.220035 where: bonds (distance) C4'-P energy: -47.886 bonds (distance) P-C4' energy: -45.183 flat angles C4'-P-C4' energy: -18.601 flat angles P-C4'-P energy: -22.285 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: 10 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -752.253740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.253740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.253740 (E_RNA) where: Base-Base interactions energy: -487.305 where: short stacking energy: -234.487 Base-Backbone interact. energy: 1.260 local terms energy: -266.208860 where: bonds (distance) C4'-P energy: -50.496 bonds (distance) P-C4' energy: -50.927 flat angles C4'-P-C4' energy: -59.362 flat angles P-C4'-P energy: -36.339 tors. eta vs tors. theta energy: -69.084 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: 2, replica: 4 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -690.337064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.337064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.337064 (E_RNA) where: Base-Base interactions energy: -452.163 where: short stacking energy: -201.666 Base-Backbone interact. energy: 8.292 local terms energy: -246.465434 where: bonds (distance) C4'-P energy: -51.147 bonds (distance) P-C4' energy: -52.456 flat angles C4'-P-C4' energy: -54.536 flat angles P-C4'-P energy: -38.597 tors. eta vs tors. theta energy: -49.730 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: 3, replica: 3 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -728.893621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.893621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.893621 (E_RNA) where: Base-Base interactions energy: -499.613 where: short stacking energy: -211.435 Base-Backbone interact. energy: -0.554 local terms energy: -228.727225 where: bonds (distance) C4'-P energy: -45.408 bonds (distance) P-C4' energy: -41.941 flat angles C4'-P-C4' energy: -53.482 flat angles P-C4'-P energy: -28.428 tors. eta vs tors. theta energy: -59.468 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: 8 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -664.825085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.825085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.825085 (E_RNA) where: Base-Base interactions energy: -421.414 where: short stacking energy: -196.669 Base-Backbone interact. energy: -0.475 local terms energy: -242.935180 where: bonds (distance) C4'-P energy: -48.591 bonds (distance) P-C4' energy: -52.892 flat angles C4'-P-C4' energy: -48.689 flat angles P-C4'-P energy: -34.857 tors. eta vs tors. theta energy: -57.906 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: 2 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -639.095316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.095316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.095316 (E_RNA) where: Base-Base interactions energy: -401.288 where: short stacking energy: -191.100 Base-Backbone interact. energy: -0.627 local terms energy: -237.180729 where: bonds (distance) C4'-P energy: -48.390 bonds (distance) P-C4' energy: -43.359 flat angles C4'-P-C4' energy: -52.650 flat angles P-C4'-P energy: -37.446 tors. eta vs tors. theta energy: -55.337 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: 6, replica: 1 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -575.437073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.437073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.437073 (E_RNA) where: Base-Base interactions energy: -366.336 where: short stacking energy: -182.867 Base-Backbone interact. energy: -0.845 local terms energy: -208.255752 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -48.864 flat angles C4'-P-C4' energy: -53.352 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -49.645 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: 7 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -485.689389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.689389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.689389 (E_RNA) where: Base-Base interactions energy: -294.145 where: short stacking energy: -142.422 Base-Backbone interact. energy: -1.521 local terms energy: -190.022795 where: bonds (distance) C4'-P energy: -40.131 bonds (distance) P-C4' energy: -46.149 flat angles C4'-P-C4' energy: -48.349 flat angles P-C4'-P energy: -34.791 tors. eta vs tors. theta energy: -20.604 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: 5 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -303.012676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.012676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.012676 (E_RNA) where: Base-Base interactions energy: -156.237 where: short stacking energy: -105.172 Base-Backbone interact. energy: -0.326 local terms energy: -146.450409 where: bonds (distance) C4'-P energy: -35.584 bonds (distance) P-C4' energy: -42.689 flat angles C4'-P-C4' energy: -35.392 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -8.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -281.912008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.912008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.912008 (E_RNA) where: Base-Base interactions energy: -132.438 where: short stacking energy: -84.154 Base-Backbone interact. energy: 1.143 local terms energy: -150.616911 where: bonds (distance) C4'-P energy: -40.424 bonds (distance) P-C4' energy: -46.456 flat angles C4'-P-C4' energy: -36.649 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -0.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -242.970534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.970534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.970534 (E_RNA) where: Base-Base interactions energy: -96.716 where: short stacking energy: -94.473 Base-Backbone interact. energy: -0.424 local terms energy: -145.830670 where: bonds (distance) C4'-P energy: -33.992 bonds (distance) P-C4' energy: -43.253 flat angles C4'-P-C4' energy: -36.309 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -11.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -780.505133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.505133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.505133 (E_RNA) where: Base-Base interactions energy: -512.178 where: short stacking energy: -232.972 Base-Backbone interact. energy: -0.441 local terms energy: -267.886016 where: bonds (distance) C4'-P energy: -45.833 bonds (distance) P-C4' energy: -53.563 flat angles C4'-P-C4' energy: -54.664 flat angles P-C4'-P energy: -40.887 tors. eta vs tors. theta energy: -72.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -675.008172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.008172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.008172 (E_RNA) where: Base-Base interactions energy: -453.067 where: short stacking energy: -214.075 Base-Backbone interact. energy: 0.163 local terms energy: -222.104421 where: bonds (distance) C4'-P energy: -40.521 bonds (distance) P-C4' energy: -53.517 flat angles C4'-P-C4' energy: -51.533 flat angles P-C4'-P energy: -29.928 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: 3 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -706.393860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.393860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.393860 (E_RNA) where: Base-Base interactions energy: -466.202 where: short stacking energy: -215.113 Base-Backbone interact. energy: -0.441 local terms energy: -239.750272 where: bonds (distance) C4'-P energy: -47.347 bonds (distance) P-C4' energy: -49.048 flat angles C4'-P-C4' energy: -49.387 flat angles P-C4'-P energy: -31.599 tors. eta vs tors. theta energy: -62.369 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: 8 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -678.890850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.890850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.890850 (E_RNA) where: Base-Base interactions energy: -452.482 where: short stacking energy: -221.468 Base-Backbone interact. energy: 0.550 local terms energy: -226.959227 where: bonds (distance) C4'-P energy: -42.474 bonds (distance) P-C4' energy: -35.830 flat angles C4'-P-C4' energy: -51.264 flat angles P-C4'-P energy: -31.393 tors. eta vs tors. theta energy: -65.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -642.187740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.187740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.187740 (E_RNA) where: Base-Base interactions energy: -404.226 where: short stacking energy: -209.591 Base-Backbone interact. energy: -0.537 local terms energy: -237.425267 where: bonds (distance) C4'-P energy: -43.133 bonds (distance) P-C4' energy: -46.298 flat angles C4'-P-C4' energy: -49.415 flat angles P-C4'-P energy: -35.614 tors. eta vs tors. theta energy: -62.964 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: 1 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -598.771928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.771928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.771928 (E_RNA) where: Base-Base interactions energy: -388.189 where: short stacking energy: -194.829 Base-Backbone interact. energy: -0.605 local terms energy: -209.977806 where: bonds (distance) C4'-P energy: -38.780 bonds (distance) P-C4' energy: -42.449 flat angles C4'-P-C4' energy: -47.853 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -56.633 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: 7 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -535.964167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.964167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.964167 (E_RNA) where: Base-Base interactions energy: -321.892 where: short stacking energy: -167.486 Base-Backbone interact. energy: 0.467 local terms energy: -214.538285 where: bonds (distance) C4'-P energy: -40.401 bonds (distance) P-C4' energy: -51.335 flat angles C4'-P-C4' energy: -51.252 flat angles P-C4'-P energy: -33.770 tors. eta vs tors. theta energy: -37.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -305.803476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.803476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.803476 (E_RNA) where: Base-Base interactions energy: -143.739 where: short stacking energy: -90.582 Base-Backbone interact. energy: -0.984 local terms energy: -161.081122 where: bonds (distance) C4'-P energy: -41.202 bonds (distance) P-C4' energy: -37.825 flat angles C4'-P-C4' energy: -53.595 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -3.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -232.909332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.909332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.909332 (E_RNA) where: Base-Base interactions energy: -80.022 where: short stacking energy: -77.500 Base-Backbone interact. energy: -0.668 local terms energy: -152.219334 where: bonds (distance) C4'-P energy: -44.393 bonds (distance) P-C4' energy: -50.734 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: 1.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -274.646783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.646783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.646783 (E_RNA) where: Base-Base interactions energy: -129.380 where: short stacking energy: -76.348 Base-Backbone interact. energy: -2.246 local terms energy: -143.020744 where: bonds (distance) C4'-P energy: -45.203 bonds (distance) P-C4' energy: -44.556 flat angles C4'-P-C4' energy: -37.215 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: 1.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -771.697020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.697020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.697020 (E_RNA) where: Base-Base interactions energy: -508.446 where: short stacking energy: -238.728 Base-Backbone interact. energy: -1.615 local terms energy: -261.636353 where: bonds (distance) C4'-P energy: -57.336 bonds (distance) P-C4' energy: -38.737 flat angles C4'-P-C4' energy: -55.630 flat angles P-C4'-P energy: -36.467 tors. eta vs tors. theta energy: -73.467 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: 2, replica: 3 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -726.680752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.680752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.680752 (E_RNA) where: Base-Base interactions energy: -503.433 where: short stacking energy: -217.366 Base-Backbone interact. energy: -1.124 local terms energy: -222.123147 where: bonds (distance) C4'-P energy: -49.025 bonds (distance) P-C4' energy: -49.814 flat angles C4'-P-C4' energy: -43.916 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -57.230 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: 3, replica: 4 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -695.251209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.251209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.251209 (E_RNA) where: Base-Base interactions energy: -467.621 where: short stacking energy: -224.144 Base-Backbone interact. energy: -1.592 local terms energy: -226.038362 where: bonds (distance) C4'-P energy: -47.236 bonds (distance) P-C4' energy: -37.566 flat angles C4'-P-C4' energy: -50.464 flat angles P-C4'-P energy: -34.222 tors. eta vs tors. theta energy: -56.551 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: 4, replica: 2 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -642.870566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.870566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.870566 (E_RNA) where: Base-Base interactions energy: -421.277 where: short stacking energy: -215.944 Base-Backbone interact. energy: -0.939 local terms energy: -220.654068 where: bonds (distance) C4'-P energy: -39.995 bonds (distance) P-C4' energy: -34.355 flat angles C4'-P-C4' energy: -49.191 flat angles P-C4'-P energy: -36.117 tors. eta vs tors. theta energy: -60.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -622.153618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.153618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.153618 (E_RNA) where: Base-Base interactions energy: -408.374 where: short stacking energy: -174.257 Base-Backbone interact. energy: -0.255 local terms energy: -213.525226 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -50.458 flat angles C4'-P-C4' energy: -49.233 flat angles P-C4'-P energy: -30.293 tors. eta vs tors. theta energy: -43.674 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: 105 Temperature: 1.150000 Total energy: -587.190384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.190384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.190384 (E_RNA) where: Base-Base interactions energy: -368.528 where: short stacking energy: -182.759 Base-Backbone interact. energy: -0.512 local terms energy: -218.149460 where: bonds (distance) C4'-P energy: -34.684 bonds (distance) P-C4' energy: -48.841 flat angles C4'-P-C4' energy: -50.635 flat angles P-C4'-P energy: -39.424 tors. eta vs tors. theta energy: -44.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -490.718422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.718422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.718422 (E_RNA) where: Base-Base interactions energy: -298.662 where: short stacking energy: -143.636 Base-Backbone interact. energy: 0.980 local terms energy: -193.035753 where: bonds (distance) C4'-P energy: -45.994 bonds (distance) P-C4' energy: -39.368 flat angles C4'-P-C4' energy: -39.168 flat angles P-C4'-P energy: -37.150 tors. eta vs tors. theta energy: -31.356 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: 8, replica: 5 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -282.517176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.517176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.517176 (E_RNA) where: Base-Base interactions energy: -131.975 where: short stacking energy: -85.886 Base-Backbone interact. energy: -0.242 local terms energy: -150.300492 where: bonds (distance) C4'-P energy: -37.123 bonds (distance) P-C4' energy: -55.391 flat angles C4'-P-C4' energy: -34.187 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -1.716 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: 9, replica: 9 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -234.748218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.748218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.748218 (E_RNA) where: Base-Base interactions energy: -85.364 where: short stacking energy: -74.186 Base-Backbone interact. energy: 0.518 local terms energy: -149.902493 where: bonds (distance) C4'-P energy: -45.823 bonds (distance) P-C4' energy: -47.327 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -5.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -270.587981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.587981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.587981 (E_RNA) where: Base-Base interactions energy: -116.981 where: short stacking energy: -65.623 Base-Backbone interact. energy: -0.967 local terms energy: -152.640455 where: bonds (distance) C4'-P energy: -46.043 bonds (distance) P-C4' energy: -41.400 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -30.144 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: 1, replica: 3 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -764.587761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.587761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.587761 (E_RNA) where: Base-Base interactions energy: -528.275 where: short stacking energy: -237.963 Base-Backbone interact. energy: 1.682 local terms energy: -237.995010 where: bonds (distance) C4'-P energy: -44.266 bonds (distance) P-C4' energy: -45.425 flat angles C4'-P-C4' energy: -51.544 flat angles P-C4'-P energy: -37.375 tors. eta vs tors. theta energy: -59.385 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: 2, replica: 10 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -764.277825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.277825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.277825 (E_RNA) where: Base-Base interactions energy: -519.644 where: short stacking energy: -240.859 Base-Backbone interact. energy: 2.337 local terms energy: -246.970021 where: bonds (distance) C4'-P energy: -40.685 bonds (distance) P-C4' energy: -44.667 flat angles C4'-P-C4' energy: -54.059 flat angles P-C4'-P energy: -37.310 tors. eta vs tors. theta energy: -70.249 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: 4 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -688.024849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.024849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.024849 (E_RNA) where: Base-Base interactions energy: -446.109 where: short stacking energy: -199.246 Base-Backbone interact. energy: 1.292 local terms energy: -243.207944 where: bonds (distance) C4'-P energy: -53.414 bonds (distance) P-C4' energy: -55.793 flat angles C4'-P-C4' energy: -48.499 flat angles P-C4'-P energy: -33.567 tors. eta vs tors. theta energy: -51.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -651.258831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.258831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.258831 (E_RNA) where: Base-Base interactions energy: -424.663 where: short stacking energy: -209.014 Base-Backbone interact. energy: 1.734 local terms energy: -228.330341 where: bonds (distance) C4'-P energy: -41.542 bonds (distance) P-C4' energy: -42.933 flat angles C4'-P-C4' energy: -43.409 flat angles P-C4'-P energy: -39.682 tors. eta vs tors. theta energy: -60.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -634.341818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.341818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.341818 (E_RNA) where: Base-Base interactions energy: -402.262 where: short stacking energy: -202.013 Base-Backbone interact. energy: -0.133 local terms energy: -231.947486 where: bonds (distance) C4'-P energy: -47.240 bonds (distance) P-C4' energy: -45.847 flat angles C4'-P-C4' energy: -46.260 flat angles P-C4'-P energy: -30.133 tors. eta vs tors. theta energy: -62.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -573.160412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.160412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.160412 (E_RNA) where: Base-Base interactions energy: -362.820 where: short stacking energy: -182.717 Base-Backbone interact. energy: -1.192 local terms energy: -209.148393 where: bonds (distance) C4'-P energy: -37.850 bonds (distance) P-C4' energy: -43.580 flat angles C4'-P-C4' energy: -43.751 flat angles P-C4'-P energy: -32.760 tors. eta vs tors. theta energy: -51.207 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: 7, replica: 7 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -503.891389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.891389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.891389 (E_RNA) where: Base-Base interactions energy: -318.214 where: short stacking energy: -162.801 Base-Backbone interact. energy: -0.650 local terms energy: -185.028271 where: bonds (distance) C4'-P energy: -48.697 bonds (distance) P-C4' energy: -45.369 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -28.089 tors. eta vs tors. theta energy: -30.750 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: 8, replica: 5 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -296.221236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.221236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.221236 (E_RNA) where: Base-Base interactions energy: -147.302 where: short stacking energy: -92.103 Base-Backbone interact. energy: -0.064 local terms energy: -148.854405 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -42.332 flat angles C4'-P-C4' energy: -44.748 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -6.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -296.539530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.539530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.539530 (E_RNA) where: Base-Base interactions energy: -141.204 where: short stacking energy: -94.392 Base-Backbone interact. energy: -0.088 local terms energy: -155.247471 where: bonds (distance) C4'-P energy: -43.539 bonds (distance) P-C4' energy: -37.683 flat angles C4'-P-C4' energy: -39.001 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -12.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -230.202945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.202945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.202945 (E_RNA) where: Base-Base interactions energy: -70.032 where: short stacking energy: -61.465 Base-Backbone interact. energy: -0.608 local terms energy: -159.562529 where: bonds (distance) C4'-P energy: -46.593 bonds (distance) P-C4' energy: -50.350 flat angles C4'-P-C4' energy: -38.848 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -5.605 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: 1, replica: 3 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -759.510882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.510882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.510882 (E_RNA) where: Base-Base interactions energy: -518.913 where: short stacking energy: -217.834 Base-Backbone interact. energy: 5.731 local terms energy: -246.328809 where: bonds (distance) C4'-P energy: -54.002 bonds (distance) P-C4' energy: -53.090 flat angles C4'-P-C4' energy: -48.359 flat angles P-C4'-P energy: -34.735 tors. eta vs tors. theta energy: -56.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -770.559629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.559629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.559629 (E_RNA) where: Base-Base interactions energy: -500.587 where: short stacking energy: -230.061 Base-Backbone interact. energy: -1.897 local terms energy: -268.075542 where: bonds (distance) C4'-P energy: -53.877 bonds (distance) P-C4' energy: -44.703 flat angles C4'-P-C4' energy: -58.828 flat angles P-C4'-P energy: -36.262 tors. eta vs tors. theta energy: -74.406 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: 4 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -673.923848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.923848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.923848 (E_RNA) where: Base-Base interactions energy: -450.660 where: short stacking energy: -191.620 Base-Backbone interact. energy: -1.821 local terms energy: -221.442482 where: bonds (distance) C4'-P energy: -43.894 bonds (distance) P-C4' energy: -48.209 flat angles C4'-P-C4' energy: -54.822 flat angles P-C4'-P energy: -30.166 tors. eta vs tors. theta energy: -44.352 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: 8 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -638.768390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.768390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.768390 (E_RNA) where: Base-Base interactions energy: -413.978 where: short stacking energy: -212.410 Base-Backbone interact. energy: 0.556 local terms energy: -225.346207 where: bonds (distance) C4'-P energy: -38.537 bonds (distance) P-C4' energy: -48.809 flat angles C4'-P-C4' energy: -42.613 flat angles P-C4'-P energy: -34.506 tors. eta vs tors. theta energy: -60.882 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: 2 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -609.270214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.270214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.270214 (E_RNA) where: Base-Base interactions energy: -376.181 where: short stacking energy: -195.063 Base-Backbone interact. energy: -0.397 local terms energy: -232.693129 where: bonds (distance) C4'-P energy: -34.860 bonds (distance) P-C4' energy: -48.566 flat angles C4'-P-C4' energy: -53.921 flat angles P-C4'-P energy: -33.767 tors. eta vs tors. theta energy: -61.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -531.400184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.400184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.400184 (E_RNA) where: Base-Base interactions energy: -335.854 where: short stacking energy: -173.541 Base-Backbone interact. energy: -1.061 local terms energy: -194.484745 where: bonds (distance) C4'-P energy: -41.320 bonds (distance) P-C4' energy: -43.601 flat angles C4'-P-C4' energy: -40.773 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -50.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -476.891286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.891286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.891286 (E_RNA) where: Base-Base interactions energy: -304.492 where: short stacking energy: -136.922 Base-Backbone interact. energy: -0.235 local terms energy: -172.163965 where: bonds (distance) C4'-P energy: -30.670 bonds (distance) P-C4' energy: -46.364 flat angles C4'-P-C4' energy: -41.799 flat angles P-C4'-P energy: -27.517 tors. eta vs tors. theta energy: -25.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -329.579341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.579341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.579341 (E_RNA) where: Base-Base interactions energy: -143.163 where: short stacking energy: -101.794 Base-Backbone interact. energy: -0.534 local terms energy: -185.882289 where: bonds (distance) C4'-P energy: -44.096 bonds (distance) P-C4' energy: -47.125 flat angles C4'-P-C4' energy: -49.081 flat angles P-C4'-P energy: -34.458 tors. eta vs tors. theta energy: -11.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -313.882554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.882554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.882554 (E_RNA) where: Base-Base interactions energy: -184.919 where: short stacking energy: -103.361 Base-Backbone interact. energy: -0.818 local terms energy: -128.145244 where: bonds (distance) C4'-P energy: -37.421 bonds (distance) P-C4' energy: -35.273 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -4.747 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: 10, replica: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -205.319745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.319745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.319745 (E_RNA) where: Base-Base interactions energy: -64.567 where: short stacking energy: -39.611 Base-Backbone interact. energy: -1.278 local terms energy: -139.474853 where: bonds (distance) C4'-P energy: -48.741 bonds (distance) P-C4' energy: -41.951 flat angles C4'-P-C4' energy: -39.515 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: 5.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -787.504185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.504185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.504185 (E_RNA) where: Base-Base interactions energy: -527.613 where: short stacking energy: -236.817 Base-Backbone interact. energy: -0.865 local terms energy: -259.026025 where: bonds (distance) C4'-P energy: -41.882 bonds (distance) P-C4' energy: -53.663 flat angles C4'-P-C4' energy: -57.314 flat angles P-C4'-P energy: -30.759 tors. eta vs tors. theta energy: -75.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -741.710323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.710323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.710323 (E_RNA) where: Base-Base interactions energy: -503.861 where: short stacking energy: -201.561 Base-Backbone interact. energy: -3.057 local terms energy: -234.792642 where: bonds (distance) C4'-P energy: -49.678 bonds (distance) P-C4' energy: -42.797 flat angles C4'-P-C4' energy: -53.535 flat angles P-C4'-P energy: -35.489 tors. eta vs tors. theta energy: -53.295 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: 8 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -687.944427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.944427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.944427 (E_RNA) where: Base-Base interactions energy: -450.027 where: short stacking energy: -198.847 Base-Backbone interact. energy: -0.417 local terms energy: -237.500693 where: bonds (distance) C4'-P energy: -40.019 bonds (distance) P-C4' energy: -51.146 flat angles C4'-P-C4' energy: -45.824 flat angles P-C4'-P energy: -44.356 tors. eta vs tors. theta energy: -56.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -634.529097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.529097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.529097 (E_RNA) where: Base-Base interactions energy: -429.652 where: short stacking energy: -183.110 Base-Backbone interact. energy: -1.168 local terms energy: -203.709280 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -50.868 flat angles C4'-P-C4' energy: -52.066 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -48.438 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: 1 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -585.977652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.977652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.977652 (E_RNA) where: Base-Base interactions energy: -370.518 where: short stacking energy: -165.605 Base-Backbone interact. energy: -0.849 local terms energy: -214.611050 where: bonds (distance) C4'-P energy: -49.453 bonds (distance) P-C4' energy: -45.188 flat angles C4'-P-C4' energy: -46.553 flat angles P-C4'-P energy: -35.251 tors. eta vs tors. theta energy: -38.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -570.368530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.368530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.368530 (E_RNA) where: Base-Base interactions energy: -351.135 where: short stacking energy: -183.673 Base-Backbone interact. energy: -2.495 local terms energy: -216.737876 where: bonds (distance) C4'-P energy: -47.625 bonds (distance) P-C4' energy: -44.927 flat angles C4'-P-C4' energy: -48.312 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -48.839 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: 7 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -524.186254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.186254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.186254 (E_RNA) where: Base-Base interactions energy: -338.778 where: short stacking energy: -169.005 Base-Backbone interact. energy: -0.448 local terms energy: -184.960305 where: bonds (distance) C4'-P energy: -31.078 bonds (distance) P-C4' energy: -48.093 flat angles C4'-P-C4' energy: -44.296 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -43.597 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: 6 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -315.809991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.809991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.809991 (E_RNA) where: Base-Base interactions energy: -150.014 where: short stacking energy: -89.900 Base-Backbone interact. energy: -0.346 local terms energy: -165.450002 where: bonds (distance) C4'-P energy: -43.696 bonds (distance) P-C4' energy: -46.085 flat angles C4'-P-C4' energy: -36.063 flat angles P-C4'-P energy: -27.170 tors. eta vs tors. theta energy: -12.437 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: 5 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -273.462411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.462411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.462411 (E_RNA) where: Base-Base interactions energy: -126.511 where: short stacking energy: -82.184 Base-Backbone interact. energy: -0.556 local terms energy: -146.395587 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -55.652 flat angles C4'-P-C4' energy: -36.393 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -9.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -197.959426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.959426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.959426 (E_RNA) where: Base-Base interactions energy: -66.858 where: short stacking energy: -50.453 Base-Backbone interact. energy: 4.198 local terms energy: -135.299372 where: bonds (distance) C4'-P energy: -46.927 bonds (distance) P-C4' energy: -38.887 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: 1.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -783.782433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.782433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.782433 (E_RNA) where: Base-Base interactions energy: -519.316 where: short stacking energy: -246.964 Base-Backbone interact. energy: -0.469 local terms energy: -263.997474 where: bonds (distance) C4'-P energy: -49.261 bonds (distance) P-C4' energy: -49.873 flat angles C4'-P-C4' energy: -55.640 flat angles P-C4'-P energy: -36.311 tors. eta vs tors. theta energy: -72.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -729.440324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.440324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.440324 (E_RNA) where: Base-Base interactions energy: -487.954 where: short stacking energy: -217.358 Base-Backbone interact. energy: -1.247 local terms energy: -240.240045 where: bonds (distance) C4'-P energy: -48.272 bonds (distance) P-C4' energy: -42.451 flat angles C4'-P-C4' energy: -52.745 flat angles P-C4'-P energy: -34.208 tors. eta vs tors. theta energy: -62.565 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: 3, replica: 8 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -690.145302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.145302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.145302 (E_RNA) where: Base-Base interactions energy: -460.461 where: short stacking energy: -206.088 Base-Backbone interact. energy: -0.108 local terms energy: -229.576233 where: bonds (distance) C4'-P energy: -44.796 bonds (distance) P-C4' energy: -47.778 flat angles C4'-P-C4' energy: -53.881 flat angles P-C4'-P energy: -29.964 tors. eta vs tors. theta energy: -53.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -672.453887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.453887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.453887 (E_RNA) where: Base-Base interactions energy: -441.830 where: short stacking energy: -193.335 Base-Backbone interact. energy: 0.174 local terms energy: -230.798585 where: bonds (distance) C4'-P energy: -37.668 bonds (distance) P-C4' energy: -53.885 flat angles C4'-P-C4' energy: -43.977 flat angles P-C4'-P energy: -34.400 tors. eta vs tors. theta energy: -60.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -568.365334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.365334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.365334 (E_RNA) where: Base-Base interactions energy: -370.057 where: short stacking energy: -179.312 Base-Backbone interact. energy: -1.194 local terms energy: -197.113768 where: bonds (distance) C4'-P energy: -42.098 bonds (distance) P-C4' energy: -49.173 flat angles C4'-P-C4' energy: -44.658 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -38.067 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: 6, replica: 7 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -541.935703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.935703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.935703 (E_RNA) where: Base-Base interactions energy: -334.461 where: short stacking energy: -165.687 Base-Backbone interact. energy: -0.803 local terms energy: -206.672073 where: bonds (distance) C4'-P energy: -36.761 bonds (distance) P-C4' energy: -38.292 flat angles C4'-P-C4' energy: -50.920 flat angles P-C4'-P energy: -34.346 tors. eta vs tors. theta energy: -46.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -519.219501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.219501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.219501 (E_RNA) where: Base-Base interactions energy: -316.862 where: short stacking energy: -154.726 Base-Backbone interact. energy: -0.526 local terms energy: -201.831823 where: bonds (distance) C4'-P energy: -34.822 bonds (distance) P-C4' energy: -48.663 flat angles C4'-P-C4' energy: -41.028 flat angles P-C4'-P energy: -26.388 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: 8, replica: 6 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -311.617039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.617039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.617039 (E_RNA) where: Base-Base interactions energy: -160.273 where: short stacking energy: -108.893 Base-Backbone interact. energy: -1.178 local terms energy: -150.165630 where: bonds (distance) C4'-P energy: -32.796 bonds (distance) P-C4' energy: -41.619 flat angles C4'-P-C4' energy: -37.024 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -18.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -278.494228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.494228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.494228 (E_RNA) where: Base-Base interactions energy: -146.744 where: short stacking energy: -86.713 Base-Backbone interact. energy: 1.469 local terms energy: -133.219074 where: bonds (distance) C4'-P energy: -43.414 bonds (distance) P-C4' energy: -32.663 flat angles C4'-P-C4' energy: -39.700 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -6.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -228.278458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.278458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.278458 (E_RNA) where: Base-Base interactions energy: -73.914 where: short stacking energy: -66.850 Base-Backbone interact. energy: -1.096 local terms energy: -153.267576 where: bonds (distance) C4'-P energy: -47.103 bonds (distance) P-C4' energy: -47.313 flat angles C4'-P-C4' energy: -37.446 flat angles P-C4'-P energy: -17.873 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: 3 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -757.571591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.571591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.571591 (E_RNA) where: Base-Base interactions energy: -496.026 where: short stacking energy: -203.693 Base-Backbone interact. energy: -2.885 local terms energy: -258.660834 where: bonds (distance) C4'-P energy: -47.083 bonds (distance) P-C4' energy: -55.119 flat angles C4'-P-C4' energy: -53.685 flat angles P-C4'-P energy: -37.007 tors. eta vs tors. theta energy: -65.766 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: 2, replica: 10 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -746.968441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.968441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.968441 (E_RNA) where: Base-Base interactions energy: -493.734 where: short stacking energy: -223.999 Base-Backbone interact. energy: -0.252 local terms energy: -252.982223 where: bonds (distance) C4'-P energy: -51.614 bonds (distance) P-C4' energy: -53.545 flat angles C4'-P-C4' energy: -51.811 flat angles P-C4'-P energy: -28.603 tors. eta vs tors. theta energy: -67.409 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: 3, replica: 4 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -704.046357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.046357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.046357 (E_RNA) where: Base-Base interactions energy: -480.223 where: short stacking energy: -200.133 Base-Backbone interact. energy: -1.285 local terms energy: -222.539011 where: bonds (distance) C4'-P energy: -44.990 bonds (distance) P-C4' energy: -49.632 flat angles C4'-P-C4' energy: -46.951 flat angles P-C4'-P energy: -30.868 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -667.872025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.872025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.872025 (E_RNA) where: Base-Base interactions energy: -433.171 where: short stacking energy: -209.980 Base-Backbone interact. energy: 1.442 local terms energy: -236.142316 where: bonds (distance) C4'-P energy: -47.375 bonds (distance) P-C4' energy: -49.662 flat angles C4'-P-C4' energy: -44.877 flat angles P-C4'-P energy: -37.368 tors. eta vs tors. theta energy: -56.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -537.392884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.392884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.392884 (E_RNA) where: Base-Base interactions energy: -336.411 where: short stacking energy: -166.223 Base-Backbone interact. energy: -0.964 local terms energy: -200.018070 where: bonds (distance) C4'-P energy: -52.301 bonds (distance) P-C4' energy: -40.600 flat angles C4'-P-C4' energy: -41.249 flat angles P-C4'-P energy: -29.271 tors. eta vs tors. theta energy: -36.598 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: 7 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -521.044112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.044112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.044112 (E_RNA) where: Base-Base interactions energy: -320.155 where: short stacking energy: -168.496 Base-Backbone interact. energy: -0.924 local terms energy: -199.965356 where: bonds (distance) C4'-P energy: -42.588 bonds (distance) P-C4' energy: -52.171 flat angles C4'-P-C4' energy: -40.232 flat angles P-C4'-P energy: -26.210 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: 7, replica: 2 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -494.358396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.358396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.358396 (E_RNA) where: Base-Base interactions energy: -299.838 where: short stacking energy: -148.507 Base-Backbone interact. energy: -1.274 local terms energy: -193.246371 where: bonds (distance) C4'-P energy: -48.420 bonds (distance) P-C4' energy: -46.924 flat angles C4'-P-C4' energy: -45.126 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -31.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -281.539396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.539396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.539396 (E_RNA) where: Base-Base interactions energy: -123.507 where: short stacking energy: -79.032 Base-Backbone interact. energy: 2.154 local terms energy: -160.185989 where: bonds (distance) C4'-P energy: -52.016 bonds (distance) P-C4' energy: -39.909 flat angles C4'-P-C4' energy: -43.575 flat angles P-C4'-P energy: -14.228 tors. eta vs tors. theta energy: -10.459 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: 9, replica: 5 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -289.406468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.406468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.406468 (E_RNA) where: Base-Base interactions energy: -141.591 where: short stacking energy: -93.898 Base-Backbone interact. energy: -0.946 local terms energy: -146.869173 where: bonds (distance) C4'-P energy: -34.599 bonds (distance) P-C4' energy: -37.373 flat angles C4'-P-C4' energy: -37.632 flat angles P-C4'-P energy: -33.213 tors. eta vs tors. theta energy: -4.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -214.986942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.986942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.986942 (E_RNA) where: Base-Base interactions energy: -78.672 where: short stacking energy: -61.557 Base-Backbone interact. energy: -0.751 local terms energy: -135.564500 where: bonds (distance) C4'-P energy: -33.238 bonds (distance) P-C4' energy: -43.766 flat angles C4'-P-C4' energy: -39.702 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: 1.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -745.120398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.120398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.120398 (E_RNA) where: Base-Base interactions energy: -492.658 where: short stacking energy: -218.319 Base-Backbone interact. energy: -1.039 local terms energy: -251.422587 where: bonds (distance) C4'-P energy: -49.002 bonds (distance) P-C4' energy: -53.232 flat angles C4'-P-C4' energy: -53.735 flat angles P-C4'-P energy: -36.370 tors. eta vs tors. theta energy: -59.084 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: 2, replica: 10 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -746.966425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.966425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.966425 (E_RNA) where: Base-Base interactions energy: -492.357 where: short stacking energy: -228.718 Base-Backbone interact. energy: 1.730 local terms energy: -256.338977 where: bonds (distance) C4'-P energy: -52.989 bonds (distance) P-C4' energy: -48.752 flat angles C4'-P-C4' energy: -55.823 flat angles P-C4'-P energy: -32.118 tors. eta vs tors. theta energy: -66.657 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: 3, replica: 4 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -698.126354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.126354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.126354 (E_RNA) where: Base-Base interactions energy: -465.466 where: short stacking energy: -209.008 Base-Backbone interact. energy: -0.849 local terms energy: -231.812109 where: bonds (distance) C4'-P energy: -49.994 bonds (distance) P-C4' energy: -51.534 flat angles C4'-P-C4' energy: -50.887 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -55.840 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: 8 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -636.187071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.187071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.187071 (E_RNA) where: Base-Base interactions energy: -410.947 where: short stacking energy: -199.765 Base-Backbone interact. energy: 0.626 local terms energy: -225.866134 where: bonds (distance) C4'-P energy: -42.207 bonds (distance) P-C4' energy: -37.882 flat angles C4'-P-C4' energy: -50.475 flat angles P-C4'-P energy: -38.843 tors. eta vs tors. theta energy: -56.460 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: 1 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -540.164470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.164470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.164470 (E_RNA) where: Base-Base interactions energy: -325.353 where: short stacking energy: -161.858 Base-Backbone interact. energy: -0.510 local terms energy: -214.301342 where: bonds (distance) C4'-P energy: -44.621 bonds (distance) P-C4' energy: -44.827 flat angles C4'-P-C4' energy: -53.150 flat angles P-C4'-P energy: -29.159 tors. eta vs tors. theta energy: -42.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -514.029669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.029669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.029669 (E_RNA) where: Base-Base interactions energy: -303.221 where: short stacking energy: -152.437 Base-Backbone interact. energy: -0.234 local terms energy: -210.574698 where: bonds (distance) C4'-P energy: -48.218 bonds (distance) P-C4' energy: -40.533 flat angles C4'-P-C4' energy: -52.890 flat angles P-C4'-P energy: -35.515 tors. eta vs tors. theta energy: -33.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -572.060968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.060968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.060968 (E_RNA) where: Base-Base interactions energy: -354.756 where: short stacking energy: -185.193 Base-Backbone interact. energy: 0.018 local terms energy: -217.323476 where: bonds (distance) C4'-P energy: -37.336 bonds (distance) P-C4' energy: -50.464 flat angles C4'-P-C4' energy: -41.539 flat angles P-C4'-P energy: -34.402 tors. eta vs tors. theta energy: -53.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -307.422381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.422381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.422381 (E_RNA) where: Base-Base interactions energy: -159.530 where: short stacking energy: -99.901 Base-Backbone interact. energy: 0.492 local terms energy: -148.384287 where: bonds (distance) C4'-P energy: -35.551 bonds (distance) P-C4' energy: -50.018 flat angles C4'-P-C4' energy: -36.852 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -7.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -288.822800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.822800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.822800 (E_RNA) where: Base-Base interactions energy: -147.030 where: short stacking energy: -92.238 Base-Backbone interact. energy: -0.184 local terms energy: -141.608436 where: bonds (distance) C4'-P energy: -37.123 bonds (distance) P-C4' energy: -34.252 flat angles C4'-P-C4' energy: -36.057 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -12.371 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: 9 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -203.921459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.921459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.921459 (E_RNA) where: Base-Base interactions energy: -73.523 where: short stacking energy: -69.767 Base-Backbone interact. energy: -0.452 local terms energy: -129.946922 where: bonds (distance) C4'-P energy: -39.372 bonds (distance) P-C4' energy: -47.082 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: 1.290 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: 1, replica: 10 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -773.507822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.507822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.507822 (E_RNA) where: Base-Base interactions energy: -498.953 where: short stacking energy: -227.469 Base-Backbone interact. energy: -0.218 local terms energy: -274.335935 where: bonds (distance) C4'-P energy: -54.925 bonds (distance) P-C4' energy: -53.023 flat angles C4'-P-C4' energy: -56.950 flat angles P-C4'-P energy: -40.162 tors. eta vs tors. theta energy: -69.277 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: 2, replica: 3 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -727.028682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.028682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.028682 (E_RNA) where: Base-Base interactions energy: -488.376 where: short stacking energy: -214.989 Base-Backbone interact. energy: -0.573 local terms energy: -238.080014 where: bonds (distance) C4'-P energy: -51.637 bonds (distance) P-C4' energy: -51.397 flat angles C4'-P-C4' energy: -50.043 flat angles P-C4'-P energy: -28.811 tors. eta vs tors. theta energy: -56.193 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: 3, replica: 4 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -702.275163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.275163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.275163 (E_RNA) where: Base-Base interactions energy: -482.289 where: short stacking energy: -217.256 Base-Backbone interact. energy: 0.545 local terms energy: -220.530445 where: bonds (distance) C4'-P energy: -46.884 bonds (distance) P-C4' energy: -49.950 flat angles C4'-P-C4' energy: -52.807 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -53.185 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: 4, replica: 8 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -674.434846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.434846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.434846 (E_RNA) where: Base-Base interactions energy: -433.873 where: short stacking energy: -219.554 Base-Backbone interact. energy: -0.456 local terms energy: -240.105871 where: bonds (distance) C4'-P energy: -42.570 bonds (distance) P-C4' energy: -45.985 flat angles C4'-P-C4' energy: -54.443 flat angles P-C4'-P energy: -38.155 tors. eta vs tors. theta energy: -58.953 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: 1 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -539.013834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.013834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.013834 (E_RNA) where: Base-Base interactions energy: -333.805 where: short stacking energy: -168.751 Base-Backbone interact. energy: -0.048 local terms energy: -205.161115 where: bonds (distance) C4'-P energy: -38.345 bonds (distance) P-C4' energy: -48.319 flat angles C4'-P-C4' energy: -48.964 flat angles P-C4'-P energy: -28.193 tors. eta vs tors. theta energy: -41.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -553.704132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.704132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.704132 (E_RNA) where: Base-Base interactions energy: -332.033 where: short stacking energy: -164.753 Base-Backbone interact. energy: -1.401 local terms energy: -220.269784 where: bonds (distance) C4'-P energy: -50.453 bonds (distance) P-C4' energy: -50.970 flat angles C4'-P-C4' energy: -49.295 flat angles P-C4'-P energy: -29.558 tors. eta vs tors. theta energy: -39.994 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: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -511.003548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.003548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.003548 (E_RNA) where: Base-Base interactions energy: -304.592 where: short stacking energy: -154.766 Base-Backbone interact. energy: -1.392 local terms energy: -205.019517 where: bonds (distance) C4'-P energy: -41.127 bonds (distance) P-C4' energy: -47.456 flat angles C4'-P-C4' energy: -48.885 flat angles P-C4'-P energy: -29.958 tors. eta vs tors. theta energy: -37.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -313.277180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.277180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.277180 (E_RNA) where: Base-Base interactions energy: -146.853 where: short stacking energy: -101.442 Base-Backbone interact. energy: 1.948 local terms energy: -168.372743 where: bonds (distance) C4'-P energy: -43.464 bonds (distance) P-C4' energy: -45.568 flat angles C4'-P-C4' energy: -44.299 flat angles P-C4'-P energy: -30.225 tors. eta vs tors. theta energy: -4.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -249.353345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.353345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.353345 (E_RNA) where: Base-Base interactions energy: -88.220 where: short stacking energy: -70.084 Base-Backbone interact. energy: -0.740 local terms energy: -160.393540 where: bonds (distance) C4'-P energy: -47.450 bonds (distance) P-C4' energy: -49.457 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -30.711 tors. eta vs tors. theta energy: -0.908 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: 6 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -290.773840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.773840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.773840 (E_RNA) where: Base-Base interactions energy: -141.940 where: short stacking energy: -84.652 Base-Backbone interact. energy: -0.331 local terms energy: -148.502655 where: bonds (distance) C4'-P energy: -46.880 bonds (distance) P-C4' energy: -42.179 flat angles C4'-P-C4' energy: -39.442 flat angles P-C4'-P energy: -14.485 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: 10 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -774.847147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.847147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.847147 (E_RNA) where: Base-Base interactions energy: -522.736 where: short stacking energy: -231.708 Base-Backbone interact. energy: -1.942 local terms energy: -250.169025 where: bonds (distance) C4'-P energy: -42.961 bonds (distance) P-C4' energy: -52.816 flat angles C4'-P-C4' energy: -58.312 flat angles P-C4'-P energy: -31.190 tors. eta vs tors. theta energy: -64.890 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: 3 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -724.603958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.603958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.603958 (E_RNA) where: Base-Base interactions energy: -480.155 where: short stacking energy: -214.617 Base-Backbone interact. energy: -2.147 local terms energy: -242.301723 where: bonds (distance) C4'-P energy: -44.106 bonds (distance) P-C4' energy: -52.987 flat angles C4'-P-C4' energy: -53.528 flat angles P-C4'-P energy: -35.303 tors. eta vs tors. theta energy: -56.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -696.638412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.638412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.638412 (E_RNA) where: Base-Base interactions energy: -464.358 where: short stacking energy: -209.128 Base-Backbone interact. energy: 0.808 local terms energy: -233.088203 where: bonds (distance) C4'-P energy: -41.795 bonds (distance) P-C4' energy: -56.145 flat angles C4'-P-C4' energy: -50.611 flat angles P-C4'-P energy: -32.225 tors. eta vs tors. theta energy: -52.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -685.115420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.115420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.115420 (E_RNA) where: Base-Base interactions energy: -443.419 where: short stacking energy: -223.234 Base-Backbone interact. energy: 0.254 local terms energy: -241.950278 where: bonds (distance) C4'-P energy: -49.588 bonds (distance) P-C4' energy: -45.588 flat angles C4'-P-C4' energy: -50.028 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -74.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -560.031003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.031003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.031003 (E_RNA) where: Base-Base interactions energy: -342.012 where: short stacking energy: -161.643 Base-Backbone interact. energy: -1.069 local terms energy: -216.950334 where: bonds (distance) C4'-P energy: -45.242 bonds (distance) P-C4' energy: -47.893 flat angles C4'-P-C4' energy: -48.708 flat angles P-C4'-P energy: -32.169 tors. eta vs tors. theta energy: -42.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -584.405880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.405880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.405880 (E_RNA) where: Base-Base interactions energy: -362.154 where: short stacking energy: -165.495 Base-Backbone interact. energy: -0.071 local terms energy: -222.180278 where: bonds (distance) C4'-P energy: -48.976 bonds (distance) P-C4' energy: -43.255 flat angles C4'-P-C4' energy: -50.410 flat angles P-C4'-P energy: -36.168 tors. eta vs tors. theta energy: -43.371 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: 113 Temperature: 1.200000 Total energy: -530.959765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.959765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.959765 (E_RNA) where: Base-Base interactions energy: -321.661 where: short stacking energy: -163.083 Base-Backbone interact. energy: 0.119 local terms energy: -209.418243 where: bonds (distance) C4'-P energy: -38.921 bonds (distance) P-C4' energy: -46.470 flat angles C4'-P-C4' energy: -47.016 flat angles P-C4'-P energy: -34.952 tors. eta vs tors. theta energy: -42.059 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: 5 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -303.873215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.873215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.873215 (E_RNA) where: Base-Base interactions energy: -143.394 where: short stacking energy: -91.049 Base-Backbone interact. energy: -0.379 local terms energy: -160.099397 where: bonds (distance) C4'-P energy: -36.441 bonds (distance) P-C4' energy: -44.961 flat angles C4'-P-C4' energy: -38.311 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -16.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -223.875774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.875774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.875774 (E_RNA) where: Base-Base interactions energy: -68.735 where: short stacking energy: -66.934 Base-Backbone interact. energy: -0.648 local terms energy: -154.491988 where: bonds (distance) C4'-P energy: -45.037 bonds (distance) P-C4' energy: -45.572 flat angles C4'-P-C4' energy: -41.215 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -2.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -271.491005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.491005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.491005 (E_RNA) where: Base-Base interactions energy: -135.193 where: short stacking energy: -80.110 Base-Backbone interact. energy: -1.714 local terms energy: -134.583626 where: bonds (distance) C4'-P energy: -34.370 bonds (distance) P-C4' energy: -39.844 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -12.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -739.108970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.108970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.108970 (E_RNA) where: Base-Base interactions energy: -501.819 where: short stacking energy: -217.022 Base-Backbone interact. energy: -2.642 local terms energy: -234.647551 where: bonds (distance) C4'-P energy: -52.445 bonds (distance) P-C4' energy: -51.747 flat angles C4'-P-C4' energy: -50.691 flat angles P-C4'-P energy: -26.902 tors. eta vs tors. theta energy: -52.864 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: 10 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -748.566708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.566708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.566708 (E_RNA) where: Base-Base interactions energy: -486.147 where: short stacking energy: -235.047 Base-Backbone interact. energy: -0.836 local terms energy: -261.583221 where: bonds (distance) C4'-P energy: -54.701 bonds (distance) P-C4' energy: -51.212 flat angles C4'-P-C4' energy: -56.642 flat angles P-C4'-P energy: -35.189 tors. eta vs tors. theta energy: -63.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -703.208360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.208360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.208360 (E_RNA) where: Base-Base interactions energy: -452.635 where: short stacking energy: -215.582 Base-Backbone interact. energy: 0.204 local terms energy: -250.776687 where: bonds (distance) C4'-P energy: -47.221 bonds (distance) P-C4' energy: -47.189 flat angles C4'-P-C4' energy: -56.653 flat angles P-C4'-P energy: -38.025 tors. eta vs tors. theta energy: -61.689 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: 4, replica: 8 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -656.374406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.374406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.374406 (E_RNA) where: Base-Base interactions energy: -421.955 where: short stacking energy: -214.656 Base-Backbone interact. energy: -1.616 local terms energy: -232.803648 where: bonds (distance) C4'-P energy: -43.378 bonds (distance) P-C4' energy: -45.792 flat angles C4'-P-C4' energy: -54.914 flat angles P-C4'-P energy: -28.999 tors. eta vs tors. theta energy: -59.720 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: 7 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -605.633055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.633055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.633055 (E_RNA) where: Base-Base interactions energy: -387.606 where: short stacking energy: -192.568 Base-Backbone interact. energy: -0.507 local terms energy: -217.519903 where: bonds (distance) C4'-P energy: -44.749 bonds (distance) P-C4' energy: -41.071 flat angles C4'-P-C4' energy: -48.781 flat angles P-C4'-P energy: -29.913 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: 6, replica: 1 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -594.516682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.516682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.516682 (E_RNA) where: Base-Base interactions energy: -371.411 where: short stacking energy: -189.812 Base-Backbone interact. energy: -0.231 local terms energy: -222.875331 where: bonds (distance) C4'-P energy: -40.098 bonds (distance) P-C4' energy: -43.630 flat angles C4'-P-C4' energy: -52.646 flat angles P-C4'-P energy: -28.407 tors. eta vs tors. theta energy: -58.094 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: 2 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -521.955460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.955460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.955460 (E_RNA) where: Base-Base interactions energy: -322.988 where: short stacking energy: -150.341 Base-Backbone interact. energy: -0.725 local terms energy: -198.243110 where: bonds (distance) C4'-P energy: -36.864 bonds (distance) P-C4' energy: -51.271 flat angles C4'-P-C4' energy: -46.399 flat angles P-C4'-P energy: -27.526 tors. eta vs tors. theta energy: -36.184 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: 8, replica: 5 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -323.597704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.597704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.597704 (E_RNA) where: Base-Base interactions energy: -158.011 where: short stacking energy: -94.597 Base-Backbone interact. energy: 1.144 local terms energy: -166.730771 where: bonds (distance) C4'-P energy: -49.388 bonds (distance) P-C4' energy: -36.905 flat angles C4'-P-C4' energy: -41.533 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -20.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -305.694442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.694442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.694442 (E_RNA) where: Base-Base interactions energy: -141.471 where: short stacking energy: -78.792 Base-Backbone interact. energy: -0.385 local terms energy: -163.838446 where: bonds (distance) C4'-P energy: -46.021 bonds (distance) P-C4' energy: -47.723 flat angles C4'-P-C4' energy: -42.915 flat angles P-C4'-P energy: -28.263 tors. eta vs tors. theta energy: 1.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -208.545888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.545888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.545888 (E_RNA) where: Base-Base interactions energy: -93.734 where: short stacking energy: -72.775 Base-Backbone interact. energy: 0.059 local terms energy: -114.871403 where: bonds (distance) C4'-P energy: -38.207 bonds (distance) P-C4' energy: -32.039 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -4.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -747.940494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.940494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.940494 (E_RNA) where: Base-Base interactions energy: -503.404 where: short stacking energy: -234.170 Base-Backbone interact. energy: -2.069 local terms energy: -242.467968 where: bonds (distance) C4'-P energy: -49.933 bonds (distance) P-C4' energy: -45.500 flat angles C4'-P-C4' energy: -52.673 flat angles P-C4'-P energy: -34.480 tors. eta vs tors. theta energy: -59.882 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: 10 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -753.604363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.604363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.604363 (E_RNA) where: Base-Base interactions energy: -509.113 where: short stacking energy: -242.310 Base-Backbone interact. energy: 1.802 local terms energy: -246.293258 where: bonds (distance) C4'-P energy: -38.230 bonds (distance) P-C4' energy: -48.357 flat angles C4'-P-C4' energy: -50.630 flat angles P-C4'-P energy: -37.087 tors. eta vs tors. theta energy: -71.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -706.070977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.070977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.070977 (E_RNA) where: Base-Base interactions energy: -483.141 where: short stacking energy: -219.017 Base-Backbone interact. energy: -2.051 local terms energy: -220.879486 where: bonds (distance) C4'-P energy: -41.533 bonds (distance) P-C4' energy: -36.401 flat angles C4'-P-C4' energy: -48.298 flat angles P-C4'-P energy: -33.359 tors. eta vs tors. theta energy: -61.289 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: 8 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -667.774477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.774477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.774477 (E_RNA) where: Base-Base interactions energy: -432.849 where: short stacking energy: -208.554 Base-Backbone interact. energy: -0.970 local terms energy: -233.954745 where: bonds (distance) C4'-P energy: -35.700 bonds (distance) P-C4' energy: -43.236 flat angles C4'-P-C4' energy: -54.230 flat angles P-C4'-P energy: -38.331 tors. eta vs tors. theta energy: -62.457 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: 7 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -554.001774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.001774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.001774 (E_RNA) where: Base-Base interactions energy: -352.113 where: short stacking energy: -172.246 Base-Backbone interact. energy: -0.130 local terms energy: -201.758597 where: bonds (distance) C4'-P energy: -35.017 bonds (distance) P-C4' energy: -47.528 flat angles C4'-P-C4' energy: -40.763 flat angles P-C4'-P energy: -34.120 tors. eta vs tors. theta energy: -44.331 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: 2 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -569.076349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.076349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.076349 (E_RNA) where: Base-Base interactions energy: -367.136 where: short stacking energy: -189.732 Base-Backbone interact. energy: -0.502 local terms energy: -201.437887 where: bonds (distance) C4'-P energy: -37.536 bonds (distance) P-C4' energy: -43.845 flat angles C4'-P-C4' energy: -48.452 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -48.726 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: 115 Temperature: 1.200000 Total energy: -529.558820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.558820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.558820 (E_RNA) where: Base-Base interactions energy: -321.877 where: short stacking energy: -154.253 Base-Backbone interact. energy: -0.647 local terms energy: -207.035446 where: bonds (distance) C4'-P energy: -44.357 bonds (distance) P-C4' energy: -35.668 flat angles C4'-P-C4' energy: -50.805 flat angles P-C4'-P energy: -31.968 tors. eta vs tors. theta energy: -44.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -316.256616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.256616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.256616 (E_RNA) where: Base-Base interactions energy: -150.481 where: short stacking energy: -102.355 Base-Backbone interact. energy: -1.975 local terms energy: -163.800714 where: bonds (distance) C4'-P energy: -43.598 bonds (distance) P-C4' energy: -33.828 flat angles C4'-P-C4' energy: -40.390 flat angles P-C4'-P energy: -32.649 tors. eta vs tors. theta energy: -13.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -315.568467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.568467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.568467 (E_RNA) where: Base-Base interactions energy: -180.747 where: short stacking energy: -102.572 Base-Backbone interact. energy: 0.501 local terms energy: -135.321818 where: bonds (distance) C4'-P energy: -41.420 bonds (distance) P-C4' energy: -33.603 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -7.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -220.098541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.098541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.098541 (E_RNA) where: Base-Base interactions energy: -82.525 where: short stacking energy: -82.525 Base-Backbone interact. energy: 0.335 local terms energy: -137.908610 where: bonds (distance) C4'-P energy: -35.488 bonds (distance) P-C4' energy: -37.915 flat angles C4'-P-C4' energy: -35.518 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -8.249 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: 1, replica: 10 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -785.204810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.204810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.204810 (E_RNA) where: Base-Base interactions energy: -519.170 where: short stacking energy: -247.733 Base-Backbone interact. energy: -0.825 local terms energy: -265.209304 where: bonds (distance) C4'-P energy: -51.526 bonds (distance) P-C4' energy: -54.091 flat angles C4'-P-C4' energy: -51.824 flat angles P-C4'-P energy: -35.013 tors. eta vs tors. theta energy: -72.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -745.198797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.198797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.198797 (E_RNA) where: Base-Base interactions energy: -519.342 where: short stacking energy: -212.201 Base-Backbone interact. energy: -0.198 local terms energy: -225.658911 where: bonds (distance) C4'-P energy: -36.206 bonds (distance) P-C4' energy: -48.363 flat angles C4'-P-C4' energy: -53.249 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -61.504 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: 8 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -674.830659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.830659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.830659 (E_RNA) where: Base-Base interactions energy: -432.461 where: short stacking energy: -212.250 Base-Backbone interact. energy: -0.857 local terms energy: -241.512644 where: bonds (distance) C4'-P energy: -45.862 bonds (distance) P-C4' energy: -49.296 flat angles C4'-P-C4' energy: -54.834 flat angles P-C4'-P energy: -31.855 tors. eta vs tors. theta energy: -59.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -648.616899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.616899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.616899 (E_RNA) where: Base-Base interactions energy: -431.394 where: short stacking energy: -205.399 Base-Backbone interact. energy: -1.322 local terms energy: -215.901023 where: bonds (distance) C4'-P energy: -31.532 bonds (distance) P-C4' energy: -48.204 flat angles C4'-P-C4' energy: -49.872 flat angles P-C4'-P energy: -28.818 tors. eta vs tors. theta energy: -57.475 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: 5, replica: 7 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -543.738682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.738682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.738682 (E_RNA) where: Base-Base interactions energy: -352.319 where: short stacking energy: -192.456 Base-Backbone interact. energy: -1.126 local terms energy: -190.294523 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -47.353 flat angles C4'-P-C4' energy: -46.490 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -46.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -539.584846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.584846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.584846 (E_RNA) where: Base-Base interactions energy: -342.256 where: short stacking energy: -182.484 Base-Backbone interact. energy: -0.247 local terms energy: -197.082321 where: bonds (distance) C4'-P energy: -43.282 bonds (distance) P-C4' energy: -38.643 flat angles C4'-P-C4' energy: -39.576 flat angles P-C4'-P energy: -28.503 tors. eta vs tors. theta energy: -47.078 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: 116 Temperature: 1.200000 Total energy: -525.218189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.218189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.218189 (E_RNA) where: Base-Base interactions energy: -325.290 where: short stacking energy: -164.926 Base-Backbone interact. energy: -1.920 local terms energy: -198.008018 where: bonds (distance) C4'-P energy: -29.424 bonds (distance) P-C4' energy: -49.576 flat angles C4'-P-C4' energy: -47.404 flat angles P-C4'-P energy: -31.611 tors. eta vs tors. theta energy: -39.992 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: 5 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -303.386017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.386017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.386017 (E_RNA) where: Base-Base interactions energy: -165.135 where: short stacking energy: -111.690 Base-Backbone interact. energy: -1.561 local terms energy: -136.689544 where: bonds (distance) C4'-P energy: -45.824 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -38.884 flat angles P-C4'-P energy: -9.745 tors. eta vs tors. theta energy: -11.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -276.483122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.483122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.483122 (E_RNA) where: Base-Base interactions energy: -123.516 where: short stacking energy: -70.369 Base-Backbone interact. energy: -0.226 local terms energy: -152.740580 where: bonds (distance) C4'-P energy: -42.047 bonds (distance) P-C4' energy: -38.352 flat angles C4'-P-C4' energy: -37.204 flat angles P-C4'-P energy: -32.794 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: 10, replica: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -229.408775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.408775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.408775 (E_RNA) where: Base-Base interactions energy: -82.748 where: short stacking energy: -77.145 Base-Backbone interact. energy: 0.573 local terms energy: -147.234401 where: bonds (distance) C4'-P energy: -44.990 bonds (distance) P-C4' energy: -41.109 flat angles C4'-P-C4' energy: -37.565 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -9.177 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: 1, replica: 10 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -770.758076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.758076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.758076 (E_RNA) where: Base-Base interactions energy: -505.859 where: short stacking energy: -239.526 Base-Backbone interact. energy: 0.651 local terms energy: -265.549505 where: bonds (distance) C4'-P energy: -51.369 bonds (distance) P-C4' energy: -55.255 flat angles C4'-P-C4' energy: -54.693 flat angles P-C4'-P energy: -33.570 tors. eta vs tors. theta energy: -70.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -736.552441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.552441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.552441 (E_RNA) where: Base-Base interactions energy: -499.623 where: short stacking energy: -218.252 Base-Backbone interact. energy: -2.267 local terms energy: -234.662975 where: bonds (distance) C4'-P energy: -45.421 bonds (distance) P-C4' energy: -50.165 flat angles C4'-P-C4' energy: -52.250 flat angles P-C4'-P energy: -34.186 tors. eta vs tors. theta energy: -52.641 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: 8 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -674.439958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.439958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.439958 (E_RNA) where: Base-Base interactions energy: -434.688 where: short stacking energy: -216.741 Base-Backbone interact. energy: -0.018 local terms energy: -239.734276 where: bonds (distance) C4'-P energy: -48.410 bonds (distance) P-C4' energy: -46.809 flat angles C4'-P-C4' energy: -44.192 flat angles P-C4'-P energy: -34.858 tors. eta vs tors. theta energy: -65.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -603.809016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.809016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.809016 (E_RNA) where: Base-Base interactions energy: -383.822 where: short stacking energy: -205.428 Base-Backbone interact. energy: -0.500 local terms energy: -219.487093 where: bonds (distance) C4'-P energy: -32.986 bonds (distance) P-C4' energy: -48.280 flat angles C4'-P-C4' energy: -50.428 flat angles P-C4'-P energy: -33.810 tors. eta vs tors. theta energy: -53.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -614.329956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.329956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.329956 (E_RNA) where: Base-Base interactions energy: -391.814 where: short stacking energy: -167.363 Base-Backbone interact. energy: 1.169 local terms energy: -223.684394 where: bonds (distance) C4'-P energy: -49.094 bonds (distance) P-C4' energy: -49.167 flat angles C4'-P-C4' energy: -44.413 flat angles P-C4'-P energy: -34.153 tors. eta vs tors. theta energy: -46.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -530.886484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.886484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.886484 (E_RNA) where: Base-Base interactions energy: -315.555 where: short stacking energy: -161.315 Base-Backbone interact. energy: 1.635 local terms energy: -216.966035 where: bonds (distance) C4'-P energy: -39.624 bonds (distance) P-C4' energy: -50.088 flat angles C4'-P-C4' energy: -49.851 flat angles P-C4'-P energy: -40.382 tors. eta vs tors. theta energy: -37.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -531.484254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.484254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.484254 (E_RNA) where: Base-Base interactions energy: -323.397 where: short stacking energy: -159.973 Base-Backbone interact. energy: -0.029 local terms energy: -208.058300 where: bonds (distance) C4'-P energy: -47.947 bonds (distance) P-C4' energy: -43.996 flat angles C4'-P-C4' energy: -45.601 flat angles P-C4'-P energy: -32.745 tors. eta vs tors. theta energy: -37.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -310.939126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.939126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.939126 (E_RNA) where: Base-Base interactions energy: -157.561 where: short stacking energy: -107.840 Base-Backbone interact. energy: 1.483 local terms energy: -154.860850 where: bonds (distance) C4'-P energy: -44.389 bonds (distance) P-C4' energy: -35.914 flat angles C4'-P-C4' energy: -36.061 flat angles P-C4'-P energy: -29.969 tors. eta vs tors. theta energy: -8.528 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: 9, replica: 5 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -283.478314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.478314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.478314 (E_RNA) where: Base-Base interactions energy: -130.289 where: short stacking energy: -76.320 Base-Backbone interact. energy: 1.619 local terms energy: -154.808254 where: bonds (distance) C4'-P energy: -41.263 bonds (distance) P-C4' energy: -41.135 flat angles C4'-P-C4' energy: -41.560 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -3.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -201.406457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.406457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.406457 (E_RNA) where: Base-Base interactions energy: -51.024 where: short stacking energy: -50.642 Base-Backbone interact. energy: -1.094 local terms energy: -149.288458 where: bonds (distance) C4'-P energy: -36.339 bonds (distance) P-C4' energy: -50.906 flat angles C4'-P-C4' energy: -43.478 flat angles P-C4'-P energy: -28.404 tors. eta vs tors. theta energy: 9.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -785.012193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.012193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.012193 (E_RNA) where: Base-Base interactions energy: -513.344 where: short stacking energy: -235.468 Base-Backbone interact. energy: -0.219 local terms energy: -271.449234 where: bonds (distance) C4'-P energy: -47.406 bonds (distance) P-C4' energy: -50.321 flat angles C4'-P-C4' energy: -57.309 flat angles P-C4'-P energy: -43.097 tors. eta vs tors. theta energy: -73.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -730.443199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.443199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.443199 (E_RNA) where: Base-Base interactions energy: -488.368 where: short stacking energy: -225.731 Base-Backbone interact. energy: -2.179 local terms energy: -239.896309 where: bonds (distance) C4'-P energy: -44.580 bonds (distance) P-C4' energy: -45.458 flat angles C4'-P-C4' energy: -55.969 flat angles P-C4'-P energy: -33.912 tors. eta vs tors. theta energy: -59.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -664.954473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.954473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.954473 (E_RNA) where: Base-Base interactions energy: -454.795 where: short stacking energy: -213.282 Base-Backbone interact. energy: 0.451 local terms energy: -210.610496 where: bonds (distance) C4'-P energy: -35.567 bonds (distance) P-C4' energy: -35.757 flat angles C4'-P-C4' energy: -53.111 flat angles P-C4'-P energy: -29.343 tors. eta vs tors. theta energy: -56.833 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: 4, replica: 7 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -646.324563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.324563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.324563 (E_RNA) where: Base-Base interactions energy: -421.253 where: short stacking energy: -218.314 Base-Backbone interact. energy: -0.094 local terms energy: -224.977751 where: bonds (distance) C4'-P energy: -47.424 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -47.129 flat angles P-C4'-P energy: -39.816 tors. eta vs tors. theta energy: -62.289 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: 5, replica: 4 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -610.442870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.442870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.442870 (E_RNA) where: Base-Base interactions energy: -401.771 where: short stacking energy: -175.177 Base-Backbone interact. energy: -1.150 local terms energy: -207.521749 where: bonds (distance) C4'-P energy: -39.552 bonds (distance) P-C4' energy: -47.439 flat angles C4'-P-C4' energy: -47.762 flat angles P-C4'-P energy: -28.364 tors. eta vs tors. theta energy: -44.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -542.686110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.686110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.686110 (E_RNA) where: Base-Base interactions energy: -327.513 where: short stacking energy: -163.955 Base-Backbone interact. energy: -0.435 local terms energy: -214.737865 where: bonds (distance) C4'-P energy: -47.030 bonds (distance) P-C4' energy: -43.673 flat angles C4'-P-C4' energy: -43.852 flat angles P-C4'-P energy: -35.374 tors. eta vs tors. theta energy: -44.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -536.390497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.390497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.390497 (E_RNA) where: Base-Base interactions energy: -328.798 where: short stacking energy: -169.110 Base-Backbone interact. energy: -1.120 local terms energy: -206.472975 where: bonds (distance) C4'-P energy: -34.167 bonds (distance) P-C4' energy: -50.403 flat angles C4'-P-C4' energy: -48.183 flat angles P-C4'-P energy: -31.667 tors. eta vs tors. theta energy: -42.052 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: 6 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -334.006583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.006583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.006583 (E_RNA) where: Base-Base interactions energy: -183.327 where: short stacking energy: -131.398 Base-Backbone interact. energy: -0.544 local terms energy: -150.136335 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -34.385 flat angles C4'-P-C4' energy: -44.402 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -19.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -288.828220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.828220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.828220 (E_RNA) where: Base-Base interactions energy: -140.346 where: short stacking energy: -94.891 Base-Backbone interact. energy: -0.311 local terms energy: -148.171599 where: bonds (distance) C4'-P energy: -37.502 bonds (distance) P-C4' energy: -42.675 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -14.463 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: 9 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -208.048769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.048769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.048769 (E_RNA) where: Base-Base interactions energy: -75.401 where: short stacking energy: -50.279 Base-Backbone interact. energy: 1.557 local terms energy: -134.204637 where: bonds (distance) C4'-P energy: -41.250 bonds (distance) P-C4' energy: -44.687 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: 3.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -799.608075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.608075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.608075 (E_RNA) where: Base-Base interactions energy: -534.318 where: short stacking energy: -237.344 Base-Backbone interact. energy: -1.092 local terms energy: -264.197447 where: bonds (distance) C4'-P energy: -47.514 bonds (distance) P-C4' energy: -51.341 flat angles C4'-P-C4' energy: -52.730 flat angles P-C4'-P energy: -40.906 tors. eta vs tors. theta energy: -71.705 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: 2, replica: 3 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -738.346991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.346991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.346991 (E_RNA) where: Base-Base interactions energy: -506.842 where: short stacking energy: -207.569 Base-Backbone interact. energy: -0.890 local terms energy: -230.615057 where: bonds (distance) C4'-P energy: -47.943 bonds (distance) P-C4' energy: -39.844 flat angles C4'-P-C4' energy: -57.364 flat angles P-C4'-P energy: -33.985 tors. eta vs tors. theta energy: -51.479 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: 119 Temperature: 1.000000 Total energy: -703.505415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.505415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.505415 (E_RNA) where: Base-Base interactions energy: -461.128 where: short stacking energy: -225.719 Base-Backbone interact. energy: 0.134 local terms energy: -242.511301 where: bonds (distance) C4'-P energy: -48.374 bonds (distance) P-C4' energy: -38.533 flat angles C4'-P-C4' energy: -52.892 flat angles P-C4'-P energy: -38.902 tors. eta vs tors. theta energy: -63.810 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: 7 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -661.927965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.927965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.927965 (E_RNA) where: Base-Base interactions energy: -432.759 where: short stacking energy: -215.684 Base-Backbone interact. energy: -0.812 local terms energy: -228.356421 where: bonds (distance) C4'-P energy: -44.033 bonds (distance) P-C4' energy: -40.500 flat angles C4'-P-C4' energy: -52.549 flat angles P-C4'-P energy: -30.221 tors. eta vs tors. theta energy: -61.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -634.007452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.007452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.007452 (E_RNA) where: Base-Base interactions energy: -416.491 where: short stacking energy: -194.438 Base-Backbone interact. energy: 0.478 local terms energy: -217.993650 where: bonds (distance) C4'-P energy: -46.128 bonds (distance) P-C4' energy: -34.581 flat angles C4'-P-C4' energy: -51.653 flat angles P-C4'-P energy: -29.985 tors. eta vs tors. theta energy: -55.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -539.240672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.240672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.240672 (E_RNA) where: Base-Base interactions energy: -349.252 where: short stacking energy: -181.493 Base-Backbone interact. energy: -0.037 local terms energy: -189.951065 where: bonds (distance) C4'-P energy: -34.089 bonds (distance) P-C4' energy: -48.678 flat angles C4'-P-C4' energy: -40.598 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -49.074 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: 7, replica: 1 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -525.197256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.197256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.197256 (E_RNA) where: Base-Base interactions energy: -333.156 where: short stacking energy: -159.948 Base-Backbone interact. energy: -1.026 local terms energy: -191.014596 where: bonds (distance) C4'-P energy: -33.008 bonds (distance) P-C4' energy: -42.795 flat angles C4'-P-C4' energy: -40.788 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -314.510373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.510373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.510373 (E_RNA) where: Base-Base interactions energy: -163.049 where: short stacking energy: -108.497 Base-Backbone interact. energy: 1.716 local terms energy: -153.177222 where: bonds (distance) C4'-P energy: -47.576 bonds (distance) P-C4' energy: -49.272 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -8.809 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: 5 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -319.629726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.629726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.629726 (E_RNA) where: Base-Base interactions energy: -180.253 where: short stacking energy: -102.114 Base-Backbone interact. energy: 2.150 local terms energy: -141.527107 where: bonds (distance) C4'-P energy: -37.453 bonds (distance) P-C4' energy: -36.971 flat angles C4'-P-C4' energy: -38.068 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -9.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -213.095721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.095721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.095721 (E_RNA) where: Base-Base interactions energy: -71.650 where: short stacking energy: -53.178 Base-Backbone interact. energy: -1.230 local terms energy: -140.215578 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -43.944 flat angles C4'-P-C4' energy: -47.122 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: 5.667 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: 10 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -778.820725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.820725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.820725 (E_RNA) where: Base-Base interactions energy: -510.257 where: short stacking energy: -242.353 Base-Backbone interact. energy: -1.242 local terms energy: -267.321612 where: bonds (distance) C4'-P energy: -54.327 bonds (distance) P-C4' energy: -50.640 flat angles C4'-P-C4' energy: -48.551 flat angles P-C4'-P energy: -38.520 tors. eta vs tors. theta energy: -75.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -729.827952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.827952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.827952 (E_RNA) where: Base-Base interactions energy: -499.443 where: short stacking energy: -201.352 Base-Backbone interact. energy: 0.688 local terms energy: -231.072952 where: bonds (distance) C4'-P energy: -40.092 bonds (distance) P-C4' energy: -53.839 flat angles C4'-P-C4' energy: -56.699 flat angles P-C4'-P energy: -35.110 tors. eta vs tors. theta energy: -45.334 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: 120 Temperature: 1.000000 Total energy: -698.113179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.113179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.113179 (E_RNA) where: Base-Base interactions energy: -447.366 where: short stacking energy: -211.479 Base-Backbone interact. energy: -0.682 local terms energy: -250.065608 where: bonds (distance) C4'-P energy: -47.746 bonds (distance) P-C4' energy: -47.394 flat angles C4'-P-C4' energy: -54.025 flat angles P-C4'-P energy: -37.884 tors. eta vs tors. theta energy: -63.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -661.446809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.446809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.446809 (E_RNA) where: Base-Base interactions energy: -426.530 where: short stacking energy: -223.337 Base-Backbone interact. energy: -0.947 local terms energy: -233.970401 where: bonds (distance) C4'-P energy: -45.075 bonds (distance) P-C4' energy: -49.211 flat angles C4'-P-C4' energy: -47.280 flat angles P-C4'-P energy: -29.932 tors. eta vs tors. theta energy: -62.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -658.451681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.451681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.451681 (E_RNA) where: Base-Base interactions energy: -463.969 where: short stacking energy: -189.394 Base-Backbone interact. energy: -2.178 local terms energy: -192.305221 where: bonds (distance) C4'-P energy: -43.812 bonds (distance) P-C4' energy: -47.804 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -47.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -555.885595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.885595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.885595 (E_RNA) where: Base-Base interactions energy: -338.428 where: short stacking energy: -157.300 Base-Backbone interact. energy: -0.146 local terms energy: -217.311498 where: bonds (distance) C4'-P energy: -46.260 bonds (distance) P-C4' energy: -51.936 flat angles C4'-P-C4' energy: -49.361 flat angles P-C4'-P energy: -29.188 tors. eta vs tors. theta energy: -40.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -470.923383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.923383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.923383 (E_RNA) where: Base-Base interactions energy: -283.276 where: short stacking energy: -140.980 Base-Backbone interact. energy: -0.917 local terms energy: -186.729655 where: bonds (distance) C4'-P energy: -41.474 bonds (distance) P-C4' energy: -48.119 flat angles C4'-P-C4' energy: -45.524 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -32.554 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: 6 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -299.003167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.003167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.003167 (E_RNA) where: Base-Base interactions energy: -142.615 where: short stacking energy: -83.437 Base-Backbone interact. energy: -1.493 local terms energy: -154.895954 where: bonds (distance) C4'-P energy: -31.175 bonds (distance) P-C4' energy: -34.704 flat angles C4'-P-C4' energy: -40.718 flat angles P-C4'-P energy: -34.322 tors. eta vs tors. theta energy: -13.977 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: 9, replica: 5 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -284.962902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.962902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.962902 (E_RNA) where: Base-Base interactions energy: -145.144 where: short stacking energy: -86.232 Base-Backbone interact. energy: 0.134 local terms energy: -139.953665 where: bonds (distance) C4'-P energy: -45.497 bonds (distance) P-C4' energy: -42.398 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -2.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -213.761674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.761674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.761674 (E_RNA) where: Base-Base interactions energy: -78.559 where: short stacking energy: -55.970 Base-Backbone interact. energy: -0.487 local terms energy: -134.715466 where: bonds (distance) C4'-P energy: -39.089 bonds (distance) P-C4' energy: -42.226 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: 3.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -777.811973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.811973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.811973 (E_RNA) where: Base-Base interactions energy: -520.605 where: short stacking energy: -245.760 Base-Backbone interact. energy: -1.649 local terms energy: -255.557787 where: bonds (distance) C4'-P energy: -47.305 bonds (distance) P-C4' energy: -44.053 flat angles C4'-P-C4' energy: -52.624 flat angles P-C4'-P energy: -33.800 tors. eta vs tors. theta energy: -77.776 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: 3 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -719.695753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.695753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.695753 (E_RNA) where: Base-Base interactions energy: -501.207 where: short stacking energy: -194.740 Base-Backbone interact. energy: -1.235 local terms energy: -217.253913 where: bonds (distance) C4'-P energy: -41.968 bonds (distance) P-C4' energy: -45.297 flat angles C4'-P-C4' energy: -47.612 flat angles P-C4'-P energy: -37.835 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: 3, replica: 8 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -707.575692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.575692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.575692 (E_RNA) where: Base-Base interactions energy: -475.495 where: short stacking energy: -229.793 Base-Backbone interact. energy: -0.286 local terms energy: -231.794350 where: bonds (distance) C4'-P energy: -37.814 bonds (distance) P-C4' energy: -46.945 flat angles C4'-P-C4' energy: -48.436 flat angles P-C4'-P energy: -31.476 tors. eta vs tors. theta energy: -67.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -644.069180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.069180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.069180 (E_RNA) where: Base-Base interactions energy: -417.141 where: short stacking energy: -206.810 Base-Backbone interact. energy: -1.283 local terms energy: -225.644994 where: bonds (distance) C4'-P energy: -44.845 bonds (distance) P-C4' energy: -39.964 flat angles C4'-P-C4' energy: -52.383 flat angles P-C4'-P energy: -30.315 tors. eta vs tors. theta energy: -58.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -635.625088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.625088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.625088 (E_RNA) where: Base-Base interactions energy: -427.832 where: short stacking energy: -167.795 Base-Backbone interact. energy: 2.101 local terms energy: -209.893878 where: bonds (distance) C4'-P energy: -44.833 bonds (distance) P-C4' energy: -51.672 flat angles C4'-P-C4' energy: -47.316 flat angles P-C4'-P energy: -28.687 tors. eta vs tors. theta energy: -37.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -568.705982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.705982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.705982 (E_RNA) where: Base-Base interactions energy: -371.091 where: short stacking energy: -195.049 Base-Backbone interact. energy: -1.124 local terms energy: -196.490841 where: bonds (distance) C4'-P energy: -43.355 bonds (distance) P-C4' energy: -35.922 flat angles C4'-P-C4' energy: -51.047 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -47.476 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: 121 Temperature: 1.200000 Total energy: -507.122532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.122532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.122532 (E_RNA) where: Base-Base interactions energy: -331.531 where: short stacking energy: -164.031 Base-Backbone interact. energy: -0.212 local terms energy: -175.380146 where: bonds (distance) C4'-P energy: -40.214 bonds (distance) P-C4' energy: -43.206 flat angles C4'-P-C4' energy: -36.964 flat angles P-C4'-P energy: -29.826 tors. eta vs tors. theta energy: -25.171 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: 6 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -323.391116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.391116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.391116 (E_RNA) where: Base-Base interactions energy: -163.529 where: short stacking energy: -97.110 Base-Backbone interact. energy: -1.010 local terms energy: -158.852484 where: bonds (distance) C4'-P energy: -36.017 bonds (distance) P-C4' energy: -49.024 flat angles C4'-P-C4' energy: -39.441 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -9.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -282.864209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.864209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.864209 (E_RNA) where: Base-Base interactions energy: -131.101 where: short stacking energy: -74.528 Base-Backbone interact. energy: 5.944 local terms energy: -157.707424 where: bonds (distance) C4'-P energy: -39.586 bonds (distance) P-C4' energy: -48.656 flat angles C4'-P-C4' energy: -41.034 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -3.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -215.563161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.563161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.563161 (E_RNA) where: Base-Base interactions energy: -85.365 where: short stacking energy: -67.175 Base-Backbone interact. energy: -0.537 local terms energy: -129.660736 where: bonds (distance) C4'-P energy: -39.898 bonds (distance) P-C4' energy: -50.413 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: 3.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -779.035335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.035335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.035335 (E_RNA) where: Base-Base interactions energy: -523.112 where: short stacking energy: -243.735 Base-Backbone interact. energy: 1.733 local terms energy: -257.655810 where: bonds (distance) C4'-P energy: -41.313 bonds (distance) P-C4' energy: -50.916 flat angles C4'-P-C4' energy: -55.797 flat angles P-C4'-P energy: -38.210 tors. eta vs tors. theta energy: -71.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -728.598701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.598701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.598701 (E_RNA) where: Base-Base interactions energy: -502.490 where: short stacking energy: -200.091 Base-Backbone interact. energy: -0.434 local terms energy: -225.674629 where: bonds (distance) C4'-P energy: -41.250 bonds (distance) P-C4' energy: -53.078 flat angles C4'-P-C4' energy: -52.566 flat angles P-C4'-P energy: -31.977 tors. eta vs tors. theta energy: -46.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -669.911316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.911316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.911316 (E_RNA) where: Base-Base interactions energy: -439.311 where: short stacking energy: -213.972 Base-Backbone interact. energy: -0.236 local terms energy: -230.364024 where: bonds (distance) C4'-P energy: -43.427 bonds (distance) P-C4' energy: -42.261 flat angles C4'-P-C4' energy: -52.773 flat angles P-C4'-P energy: -36.939 tors. eta vs tors. theta energy: -54.966 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: 4, replica: 7 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -659.255540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.255540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.255540 (E_RNA) where: Base-Base interactions energy: -415.896 where: short stacking energy: -213.546 Base-Backbone interact. energy: -0.104 local terms energy: -243.255250 where: bonds (distance) C4'-P energy: -43.055 bonds (distance) P-C4' energy: -53.325 flat angles C4'-P-C4' energy: -51.787 flat angles P-C4'-P energy: -36.866 tors. eta vs tors. theta energy: -58.222 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: 122 Temperature: 1.100000 Total energy: -626.610155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.610155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.610155 (E_RNA) where: Base-Base interactions energy: -412.626 where: short stacking energy: -187.348 Base-Backbone interact. energy: -0.635 local terms energy: -213.348553 where: bonds (distance) C4'-P energy: -50.567 bonds (distance) P-C4' energy: -40.147 flat angles C4'-P-C4' energy: -42.834 flat angles P-C4'-P energy: -29.584 tors. eta vs tors. theta energy: -50.217 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: 2 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -573.637040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.637040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.637040 (E_RNA) where: Base-Base interactions energy: -370.041 where: short stacking energy: -190.176 Base-Backbone interact. energy: -0.991 local terms energy: -202.604686 where: bonds (distance) C4'-P energy: -39.381 bonds (distance) P-C4' energy: -43.616 flat angles C4'-P-C4' energy: -46.258 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -54.226 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: 1 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -500.254901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.254901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.254901 (E_RNA) where: Base-Base interactions energy: -306.789 where: short stacking energy: -162.880 Base-Backbone interact. energy: -0.888 local terms energy: -192.577877 where: bonds (distance) C4'-P energy: -42.259 bonds (distance) P-C4' energy: -38.923 flat angles C4'-P-C4' energy: -42.843 flat angles P-C4'-P energy: -28.050 tors. eta vs tors. theta energy: -40.503 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: 8, replica: 6 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -302.804343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.804343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.804343 (E_RNA) where: Base-Base interactions energy: -142.227 where: short stacking energy: -84.817 Base-Backbone interact. energy: -1.180 local terms energy: -159.397992 where: bonds (distance) C4'-P energy: -39.749 bonds (distance) P-C4' energy: -46.861 flat angles C4'-P-C4' energy: -43.858 flat angles P-C4'-P energy: -20.349 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: 9, replica: 5 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -327.756647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.756647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.756647 (E_RNA) where: Base-Base interactions energy: -164.490 where: short stacking energy: -99.207 Base-Backbone interact. energy: -0.495 local terms energy: -162.771858 where: bonds (distance) C4'-P energy: -41.701 bonds (distance) P-C4' energy: -41.999 flat angles C4'-P-C4' energy: -42.372 flat angles P-C4'-P energy: -27.163 tors. eta vs tors. theta energy: -9.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -210.748002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.748002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.748002 (E_RNA) where: Base-Base interactions energy: -71.670 where: short stacking energy: -59.726 Base-Backbone interact. energy: -1.474 local terms energy: -137.604249 where: bonds (distance) C4'-P energy: -30.175 bonds (distance) P-C4' energy: -41.409 flat angles C4'-P-C4' energy: -37.906 flat angles P-C4'-P energy: -26.985 tors. eta vs tors. theta energy: -1.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -785.657815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.657815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.657815 (E_RNA) where: Base-Base interactions energy: -531.843 where: short stacking energy: -238.939 Base-Backbone interact. energy: -0.841 local terms energy: -252.974395 where: bonds (distance) C4'-P energy: -54.777 bonds (distance) P-C4' energy: -40.903 flat angles C4'-P-C4' energy: -57.049 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -73.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -724.273344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.273344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.273344 (E_RNA) where: Base-Base interactions energy: -492.908 where: short stacking energy: -209.373 Base-Backbone interact. energy: -2.592 local terms energy: -228.773431 where: bonds (distance) C4'-P energy: -46.747 bonds (distance) P-C4' energy: -44.312 flat angles C4'-P-C4' energy: -48.381 flat angles P-C4'-P energy: -34.610 tors. eta vs tors. theta energy: -54.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -682.913061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.913061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.913061 (E_RNA) where: Base-Base interactions energy: -435.438 where: short stacking energy: -211.364 Base-Backbone interact. energy: 1.342 local terms energy: -248.817845 where: bonds (distance) C4'-P energy: -48.670 bonds (distance) P-C4' energy: -45.590 flat angles C4'-P-C4' energy: -57.242 flat angles P-C4'-P energy: -41.043 tors. eta vs tors. theta energy: -56.273 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: 4 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -637.756324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.756324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.756324 (E_RNA) where: Base-Base interactions energy: -433.170 where: short stacking energy: -205.710 Base-Backbone interact. energy: 2.008 local terms energy: -206.594522 where: bonds (distance) C4'-P energy: -35.836 bonds (distance) P-C4' energy: -45.554 flat angles C4'-P-C4' energy: -47.053 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -54.333 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: 7 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -631.243151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.243151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.243151 (E_RNA) where: Base-Base interactions energy: -405.185 where: short stacking energy: -194.798 Base-Backbone interact. energy: 0.336 local terms energy: -226.394322 where: bonds (distance) C4'-P energy: -48.684 bonds (distance) P-C4' energy: -42.936 flat angles C4'-P-C4' energy: -47.885 flat angles P-C4'-P energy: -29.451 tors. eta vs tors. theta energy: -57.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -559.234201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.234201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.234201 (E_RNA) where: Base-Base interactions energy: -346.721 where: short stacking energy: -172.767 Base-Backbone interact. energy: 1.088 local terms energy: -213.601835 where: bonds (distance) C4'-P energy: -44.178 bonds (distance) P-C4' energy: -38.747 flat angles C4'-P-C4' energy: -49.048 flat angles P-C4'-P energy: -35.801 tors. eta vs tors. theta energy: -45.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -462.629538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.629538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.629538 (E_RNA) where: Base-Base interactions energy: -267.883 where: short stacking energy: -126.750 Base-Backbone interact. energy: -0.524 local terms energy: -194.223211 where: bonds (distance) C4'-P energy: -48.932 bonds (distance) P-C4' energy: -47.407 flat angles C4'-P-C4' energy: -41.818 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -32.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -308.168677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.168677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.168677 (E_RNA) where: Base-Base interactions energy: -156.025 where: short stacking energy: -85.009 Base-Backbone interact. energy: -0.008 local terms energy: -152.136120 where: bonds (distance) C4'-P energy: -35.256 bonds (distance) P-C4' energy: -47.785 flat angles C4'-P-C4' energy: -36.808 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -7.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -306.087167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.087167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.087167 (E_RNA) where: Base-Base interactions energy: -159.964 where: short stacking energy: -82.730 Base-Backbone interact. energy: -1.127 local terms energy: -144.995974 where: bonds (distance) C4'-P energy: -42.233 bonds (distance) P-C4' energy: -44.519 flat angles C4'-P-C4' energy: -37.934 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: 2.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -219.170216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.170216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.170216 (E_RNA) where: Base-Base interactions energy: -71.126 where: short stacking energy: -63.264 Base-Backbone interact. energy: 0.304 local terms energy: -148.348069 where: bonds (distance) C4'-P energy: -31.636 bonds (distance) P-C4' energy: -48.507 flat angles C4'-P-C4' energy: -46.745 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: 0.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -797.141556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.141556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.141556 (E_RNA) where: Base-Base interactions energy: -529.783 where: short stacking energy: -242.315 Base-Backbone interact. energy: -0.720 local terms energy: -266.638522 where: bonds (distance) C4'-P energy: -47.093 bonds (distance) P-C4' energy: -53.229 flat angles C4'-P-C4' energy: -59.974 flat angles P-C4'-P energy: -30.295 tors. eta vs tors. theta energy: -76.047 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: 2, replica: 3 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -722.489889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.489889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.489889 (E_RNA) where: Base-Base interactions energy: -477.285 where: short stacking energy: -225.038 Base-Backbone interact. energy: -1.812 local terms energy: -243.392088 where: bonds (distance) C4'-P energy: -40.212 bonds (distance) P-C4' energy: -47.195 flat angles C4'-P-C4' energy: -57.404 flat angles P-C4'-P energy: -32.833 tors. eta vs tors. theta energy: -65.748 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: 8 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -704.471711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.471711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.471711 (E_RNA) where: Base-Base interactions energy: -455.175 where: short stacking energy: -221.665 Base-Backbone interact. energy: 0.527 local terms energy: -249.823077 where: bonds (distance) C4'-P energy: -46.717 bonds (distance) P-C4' energy: -46.289 flat angles C4'-P-C4' energy: -62.121 flat angles P-C4'-P energy: -28.649 tors. eta vs tors. theta energy: -66.047 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: 4, replica: 4 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -633.632094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.632094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.632094 (E_RNA) where: Base-Base interactions energy: -424.671 where: short stacking energy: -185.208 Base-Backbone interact. energy: -0.399 local terms energy: -208.562610 where: bonds (distance) C4'-P energy: -45.230 bonds (distance) P-C4' energy: -43.011 flat angles C4'-P-C4' energy: -49.592 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -44.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -637.020620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.020620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.020620 (E_RNA) where: Base-Base interactions energy: -415.075 where: short stacking energy: -206.247 Base-Backbone interact. energy: -0.761 local terms energy: -221.184668 where: bonds (distance) C4'-P energy: -45.446 bonds (distance) P-C4' energy: -43.646 flat angles C4'-P-C4' energy: -43.088 flat angles P-C4'-P energy: -27.571 tors. eta vs tors. theta energy: -61.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -550.530218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.530218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.530218 (E_RNA) where: Base-Base interactions energy: -351.364 where: short stacking energy: -169.750 Base-Backbone interact. energy: -0.102 local terms energy: -199.064643 where: bonds (distance) C4'-P energy: -44.118 bonds (distance) P-C4' energy: -35.130 flat angles C4'-P-C4' energy: -46.407 flat angles P-C4'-P energy: -30.848 tors. eta vs tors. theta energy: -42.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -444.097587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.097587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.097587 (E_RNA) where: Base-Base interactions energy: -258.390 where: short stacking energy: -128.085 Base-Backbone interact. energy: -0.458 local terms energy: -185.249991 where: bonds (distance) C4'-P energy: -44.609 bonds (distance) P-C4' energy: -49.238 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -33.598 tors. eta vs tors. theta energy: -23.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -306.197617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.197617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.197617 (E_RNA) where: Base-Base interactions energy: -154.187 where: short stacking energy: -91.526 Base-Backbone interact. energy: -0.699 local terms energy: -151.310719 where: bonds (distance) C4'-P energy: -40.842 bonds (distance) P-C4' energy: -42.431 flat angles C4'-P-C4' energy: -38.471 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -9.534 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: 9, replica: 5 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -299.031828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.031828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.031828 (E_RNA) where: Base-Base interactions energy: -158.179 where: short stacking energy: -81.107 Base-Backbone interact. energy: 1.876 local terms energy: -142.728912 where: bonds (distance) C4'-P energy: -35.925 bonds (distance) P-C4' energy: -47.040 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -27.652 tors. eta vs tors. theta energy: -4.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -223.915721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.915721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.915721 (E_RNA) where: Base-Base interactions energy: -75.382 where: short stacking energy: -56.836 Base-Backbone interact. energy: -2.347 local terms energy: -146.186779 where: bonds (distance) C4'-P energy: -38.455 bonds (distance) P-C4' energy: -48.410 flat angles C4'-P-C4' energy: -34.670 flat angles P-C4'-P energy: -29.448 tors. eta vs tors. theta energy: 4.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -803.874254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.874254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.874254 (E_RNA) where: Base-Base interactions energy: -546.100 where: short stacking energy: -238.941 Base-Backbone interact. energy: -0.634 local terms energy: -257.140168 where: bonds (distance) C4'-P energy: -50.915 bonds (distance) P-C4' energy: -48.790 flat angles C4'-P-C4' energy: -56.368 flat angles P-C4'-P energy: -31.408 tors. eta vs tors. theta energy: -69.659 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: 8 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -706.216217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.216217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.216217 (E_RNA) where: Base-Base interactions energy: -453.497 where: short stacking energy: -231.943 Base-Backbone interact. energy: -0.404 local terms energy: -252.315261 where: bonds (distance) C4'-P energy: -51.028 bonds (distance) P-C4' energy: -52.312 flat angles C4'-P-C4' energy: -52.891 flat angles P-C4'-P energy: -32.021 tors. eta vs tors. theta energy: -64.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -703.958983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.958983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.958983 (E_RNA) where: Base-Base interactions energy: -478.662 where: short stacking energy: -221.373 Base-Backbone interact. energy: -1.084 local terms energy: -224.212506 where: bonds (distance) C4'-P energy: -50.154 bonds (distance) P-C4' energy: -37.742 flat angles C4'-P-C4' energy: -54.272 flat angles P-C4'-P energy: -31.817 tors. eta vs tors. theta energy: -50.227 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: 4, replica: 7 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -662.702274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.702274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.702274 (E_RNA) where: Base-Base interactions energy: -419.384 where: short stacking energy: -218.978 Base-Backbone interact. energy: -0.747 local terms energy: -242.571432 where: bonds (distance) C4'-P energy: -42.215 bonds (distance) P-C4' energy: -45.116 flat angles C4'-P-C4' energy: -51.509 flat angles P-C4'-P energy: -35.572 tors. eta vs tors. theta energy: -68.159 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: 5, replica: 4 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -628.529481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.529481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.529481 (E_RNA) where: Base-Base interactions energy: -419.631 where: short stacking energy: -183.339 Base-Backbone interact. energy: 1.922 local terms energy: -210.820233 where: bonds (distance) C4'-P energy: -40.830 bonds (distance) P-C4' energy: -39.517 flat angles C4'-P-C4' energy: -48.154 flat angles P-C4'-P energy: -37.380 tors. eta vs tors. theta energy: -44.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -552.321554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.321554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.321554 (E_RNA) where: Base-Base interactions energy: -350.231 where: short stacking energy: -192.950 Base-Backbone interact. energy: -0.645 local terms energy: -201.444959 where: bonds (distance) C4'-P energy: -35.579 bonds (distance) P-C4' energy: -43.103 flat angles C4'-P-C4' energy: -44.012 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -53.379 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: 7, replica: 1 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -451.505021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.505021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.505021 (E_RNA) where: Base-Base interactions energy: -291.209 where: short stacking energy: -132.513 Base-Backbone interact. energy: -0.275 local terms energy: -160.020447 where: bonds (distance) C4'-P energy: -38.476 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -37.820 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -29.359 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: 6 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -347.137811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.137811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.137811 (E_RNA) where: Base-Base interactions energy: -185.417 where: short stacking energy: -105.355 Base-Backbone interact. energy: -0.762 local terms energy: -160.959155 where: bonds (distance) C4'-P energy: -36.043 bonds (distance) P-C4' energy: -45.186 flat angles C4'-P-C4' energy: -41.914 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: -9.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -276.236076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.236076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.236076 (E_RNA) where: Base-Base interactions energy: -149.213 where: short stacking energy: -76.382 Base-Backbone interact. energy: 1.654 local terms energy: -128.676179 where: bonds (distance) C4'-P energy: -41.532 bonds (distance) P-C4' energy: -41.604 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: 3.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -215.430068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.430068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.430068 (E_RNA) where: Base-Base interactions energy: -83.327 where: short stacking energy: -72.867 Base-Backbone interact. energy: -0.814 local terms energy: -131.288934 where: bonds (distance) C4'-P energy: -33.204 bonds (distance) P-C4' energy: -36.697 flat angles C4'-P-C4' energy: -35.729 flat angles P-C4'-P energy: -29.090 tors. eta vs tors. theta energy: 3.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -830.824140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.824140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.824140 (E_RNA) where: Base-Base interactions energy: -565.949 where: short stacking energy: -249.989 Base-Backbone interact. energy: -1.095 local terms energy: -263.779435 where: bonds (distance) C4'-P energy: -47.349 bonds (distance) P-C4' energy: -55.205 flat angles C4'-P-C4' energy: -52.154 flat angles P-C4'-P energy: -35.872 tors. eta vs tors. theta energy: -73.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -720.491303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.491303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.491303 (E_RNA) where: Base-Base interactions energy: -468.616 where: short stacking energy: -234.122 Base-Backbone interact. energy: -0.222 local terms energy: -251.653657 where: bonds (distance) C4'-P energy: -46.489 bonds (distance) P-C4' energy: -46.164 flat angles C4'-P-C4' energy: -52.124 flat angles P-C4'-P energy: -38.762 tors. eta vs tors. theta energy: -68.114 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: 3 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -698.413075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.413075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.413075 (E_RNA) where: Base-Base interactions energy: -458.108 where: short stacking energy: -216.619 Base-Backbone interact. energy: -1.670 local terms energy: -238.634763 where: bonds (distance) C4'-P energy: -41.801 bonds (distance) P-C4' energy: -58.746 flat angles C4'-P-C4' energy: -47.010 flat angles P-C4'-P energy: -32.783 tors. eta vs tors. theta energy: -58.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -686.637149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.637149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.637149 (E_RNA) where: Base-Base interactions energy: -442.446 where: short stacking energy: -208.136 Base-Backbone interact. energy: 0.881 local terms energy: -245.072249 where: bonds (distance) C4'-P energy: -52.532 bonds (distance) P-C4' energy: -52.589 flat angles C4'-P-C4' energy: -48.346 flat angles P-C4'-P energy: -40.348 tors. eta vs tors. theta energy: -51.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -612.482723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.482723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.482723 (E_RNA) where: Base-Base interactions energy: -397.559 where: short stacking energy: -172.585 Base-Backbone interact. energy: 2.439 local terms energy: -217.362898 where: bonds (distance) C4'-P energy: -49.343 bonds (distance) P-C4' energy: -42.684 flat angles C4'-P-C4' energy: -46.720 flat angles P-C4'-P energy: -30.836 tors. eta vs tors. theta energy: -47.780 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: 2 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -550.981335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.981335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.981335 (E_RNA) where: Base-Base interactions energy: -335.252 where: short stacking energy: -170.559 Base-Backbone interact. energy: -0.874 local terms energy: -214.855809 where: bonds (distance) C4'-P energy: -35.123 bonds (distance) P-C4' energy: -49.008 flat angles C4'-P-C4' energy: -46.680 flat angles P-C4'-P energy: -32.784 tors. eta vs tors. theta energy: -51.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -444.830661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.830661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.830661 (E_RNA) where: Base-Base interactions energy: -255.562 where: short stacking energy: -134.830 Base-Backbone interact. energy: 0.517 local terms energy: -189.785373 where: bonds (distance) C4'-P energy: -39.534 bonds (distance) P-C4' energy: -45.286 flat angles C4'-P-C4' energy: -42.003 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -37.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -319.058022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.058022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.058022 (E_RNA) where: Base-Base interactions energy: -151.767 where: short stacking energy: -105.096 Base-Backbone interact. energy: 3.058 local terms energy: -170.348895 where: bonds (distance) C4'-P energy: -46.266 bonds (distance) P-C4' energy: -45.409 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -29.021 tors. eta vs tors. theta energy: -17.509 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: 9, replica: 9 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -238.755089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.755089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.755089 (E_RNA) where: Base-Base interactions energy: -104.269 where: short stacking energy: -65.025 Base-Backbone interact. energy: -0.522 local terms energy: -133.964435 where: bonds (distance) C4'-P energy: -38.601 bonds (distance) P-C4' energy: -34.625 flat angles C4'-P-C4' energy: -38.126 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -0.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -299.117083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.117083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.117083 (E_RNA) where: Base-Base interactions energy: -161.421 where: short stacking energy: -82.271 Base-Backbone interact. energy: 0.978 local terms energy: -138.674812 where: bonds (distance) C4'-P energy: -38.739 bonds (distance) P-C4' energy: -36.587 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -32.943 tors. eta vs tors. theta energy: 1.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -788.272114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.272114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.272114 (E_RNA) where: Base-Base interactions energy: -532.677 where: short stacking energy: -245.604 Base-Backbone interact. energy: -1.235 local terms energy: -254.359981 where: bonds (distance) C4'-P energy: -53.311 bonds (distance) P-C4' energy: -55.686 flat angles C4'-P-C4' energy: -43.557 flat angles P-C4'-P energy: -32.449 tors. eta vs tors. theta energy: -69.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -707.192317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.192317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.192317 (E_RNA) where: Base-Base interactions energy: -456.490 where: short stacking energy: -239.679 Base-Backbone interact. energy: 1.251 local terms energy: -251.954048 where: bonds (distance) C4'-P energy: -47.178 bonds (distance) P-C4' energy: -48.446 flat angles C4'-P-C4' energy: -48.544 flat angles P-C4'-P energy: -36.367 tors. eta vs tors. theta energy: -71.418 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: 3 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -714.861686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.861686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.861686 (E_RNA) where: Base-Base interactions energy: -481.898 where: short stacking energy: -206.339 Base-Backbone interact. energy: 0.620 local terms energy: -233.583658 where: bonds (distance) C4'-P energy: -46.722 bonds (distance) P-C4' energy: -47.830 flat angles C4'-P-C4' energy: -50.111 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -61.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -681.510239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.510239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.510239 (E_RNA) where: Base-Base interactions energy: -447.614 where: short stacking energy: -205.980 Base-Backbone interact. energy: -0.422 local terms energy: -233.474656 where: bonds (distance) C4'-P energy: -44.712 bonds (distance) P-C4' energy: -43.525 flat angles C4'-P-C4' energy: -47.163 flat angles P-C4'-P energy: -41.571 tors. eta vs tors. theta energy: -56.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -602.260168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.260168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.260168 (E_RNA) where: Base-Base interactions energy: -394.777 where: short stacking energy: -182.729 Base-Backbone interact. energy: 1.298 local terms energy: -208.781302 where: bonds (distance) C4'-P energy: -46.005 bonds (distance) P-C4' energy: -48.450 flat angles C4'-P-C4' energy: -41.301 flat angles P-C4'-P energy: -30.860 tors. eta vs tors. theta energy: -42.165 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: 2 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -530.098603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.098603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.098603 (E_RNA) where: Base-Base interactions energy: -325.884 where: short stacking energy: -158.599 Base-Backbone interact. energy: -0.460 local terms energy: -203.754951 where: bonds (distance) C4'-P energy: -46.675 bonds (distance) P-C4' energy: -47.104 flat angles C4'-P-C4' energy: -46.148 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -40.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -438.657887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.657887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.657887 (E_RNA) where: Base-Base interactions energy: -252.590 where: short stacking energy: -137.594 Base-Backbone interact. energy: -0.779 local terms energy: -185.288634 where: bonds (distance) C4'-P energy: -35.369 bonds (distance) P-C4' energy: -35.997 flat angles C4'-P-C4' energy: -42.845 flat angles P-C4'-P energy: -31.540 tors. eta vs tors. theta energy: -39.538 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: 127 Temperature: 1.250000 Total energy: -309.134507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.134507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.134507 (E_RNA) where: Base-Base interactions energy: -145.752 where: short stacking energy: -108.878 Base-Backbone interact. energy: 0.383 local terms energy: -163.766071 where: bonds (distance) C4'-P energy: -39.084 bonds (distance) P-C4' energy: -45.380 flat angles C4'-P-C4' energy: -39.144 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -15.980 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: 9 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -215.323365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.323365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.323365 (E_RNA) where: Base-Base interactions energy: -62.626 where: short stacking energy: -56.377 Base-Backbone interact. energy: 0.745 local terms energy: -153.442825 where: bonds (distance) C4'-P energy: -38.176 bonds (distance) P-C4' energy: -53.541 flat angles C4'-P-C4' energy: -42.276 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: 3.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -308.543591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.543591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.543591 (E_RNA) where: Base-Base interactions energy: -169.254 where: short stacking energy: -90.164 Base-Backbone interact. energy: 1.629 local terms energy: -140.919354 where: bonds (distance) C4'-P energy: -37.361 bonds (distance) P-C4' energy: -40.480 flat angles C4'-P-C4' energy: -34.677 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -7.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -782.824614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.824614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.824614 (E_RNA) where: Base-Base interactions energy: -513.969 where: short stacking energy: -251.324 Base-Backbone interact. energy: -0.447 local terms energy: -268.408528 where: bonds (distance) C4'-P energy: -48.220 bonds (distance) P-C4' energy: -56.180 flat angles C4'-P-C4' energy: -51.369 flat angles P-C4'-P energy: -37.387 tors. eta vs tors. theta energy: -75.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -716.470844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.470844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.470844 (E_RNA) where: Base-Base interactions energy: -453.196 where: short stacking energy: -223.160 Base-Backbone interact. energy: -0.516 local terms energy: -262.758929 where: bonds (distance) C4'-P energy: -48.638 bonds (distance) P-C4' energy: -49.752 flat angles C4'-P-C4' energy: -53.466 flat angles P-C4'-P energy: -40.478 tors. eta vs tors. theta energy: -70.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -698.763944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.763944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.763944 (E_RNA) where: Base-Base interactions energy: -459.482 where: short stacking energy: -221.920 Base-Backbone interact. energy: -0.648 local terms energy: -238.633999 where: bonds (distance) C4'-P energy: -40.998 bonds (distance) P-C4' energy: -54.357 flat angles C4'-P-C4' energy: -49.099 flat angles P-C4'-P energy: -36.739 tors. eta vs tors. theta energy: -57.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -679.264262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.264262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.264262 (E_RNA) where: Base-Base interactions energy: -452.746 where: short stacking energy: -211.744 Base-Backbone interact. energy: -1.731 local terms energy: -224.787068 where: bonds (distance) C4'-P energy: -44.223 bonds (distance) P-C4' energy: -49.308 flat angles C4'-P-C4' energy: -47.287 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -59.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -616.834008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.834008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.834008 (E_RNA) where: Base-Base interactions energy: -394.217 where: short stacking energy: -165.325 Base-Backbone interact. energy: 1.381 local terms energy: -223.997658 where: bonds (distance) C4'-P energy: -43.810 bonds (distance) P-C4' energy: -53.368 flat angles C4'-P-C4' energy: -50.466 flat angles P-C4'-P energy: -36.191 tors. eta vs tors. theta energy: -40.162 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: 2 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -578.177425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.177425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.177425 (E_RNA) where: Base-Base interactions energy: -368.779 where: short stacking energy: -168.537 Base-Backbone interact. energy: -2.274 local terms energy: -207.124159 where: bonds (distance) C4'-P energy: -36.085 bonds (distance) P-C4' energy: -50.473 flat angles C4'-P-C4' energy: -43.331 flat angles P-C4'-P energy: -35.270 tors. eta vs tors. theta energy: -41.965 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: 7, replica: 1 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -453.472952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.472952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.472952 (E_RNA) where: Base-Base interactions energy: -255.819 where: short stacking energy: -134.638 Base-Backbone interact. energy: -2.233 local terms energy: -195.421065 where: bonds (distance) C4'-P energy: -40.599 bonds (distance) P-C4' energy: -40.438 flat angles C4'-P-C4' energy: -47.066 flat angles P-C4'-P energy: -32.046 tors. eta vs tors. theta energy: -35.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -322.999758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.999758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.999758 (E_RNA) where: Base-Base interactions energy: -153.589 where: short stacking energy: -103.193 Base-Backbone interact. energy: 0.130 local terms energy: -169.540300 where: bonds (distance) C4'-P energy: -40.167 bonds (distance) P-C4' energy: -46.947 flat angles C4'-P-C4' energy: -43.709 flat angles P-C4'-P energy: -27.882 tors. eta vs tors. theta energy: -10.835 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: 9, replica: 5 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -330.108879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.108879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.108879 (E_RNA) where: Base-Base interactions energy: -185.799 where: short stacking energy: -98.203 Base-Backbone interact. energy: -0.394 local terms energy: -143.915426 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -45.547 flat angles C4'-P-C4' energy: -39.188 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -9.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -207.344850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.344850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.344850 (E_RNA) where: Base-Base interactions energy: -90.721 where: short stacking energy: -68.565 Base-Backbone interact. energy: -0.529 local terms energy: -116.095418 where: bonds (distance) C4'-P energy: -36.535 bonds (distance) P-C4' energy: -39.450 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: 2.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -785.751588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.751588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.751588 (E_RNA) where: Base-Base interactions energy: -522.152 where: short stacking energy: -245.196 Base-Backbone interact. energy: -0.838 local terms energy: -262.760990 where: bonds (distance) C4'-P energy: -48.188 bonds (distance) P-C4' energy: -53.807 flat angles C4'-P-C4' energy: -50.770 flat angles P-C4'-P energy: -33.996 tors. eta vs tors. theta energy: -76.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -716.904953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.904953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.904953 (E_RNA) where: Base-Base interactions energy: -468.002 where: short stacking energy: -220.664 Base-Backbone interact. energy: -0.503 local terms energy: -248.399467 where: bonds (distance) C4'-P energy: -43.040 bonds (distance) P-C4' energy: -54.921 flat angles C4'-P-C4' energy: -48.824 flat angles P-C4'-P energy: -38.052 tors. eta vs tors. theta energy: -63.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -677.440572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.440572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.440572 (E_RNA) where: Base-Base interactions energy: -453.061 where: short stacking energy: -228.766 Base-Backbone interact. energy: -0.627 local terms energy: -223.752650 where: bonds (distance) C4'-P energy: -39.270 bonds (distance) P-C4' energy: -40.988 flat angles C4'-P-C4' energy: -50.765 flat angles P-C4'-P energy: -30.153 tors. eta vs tors. theta energy: -62.577 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: 4, replica: 3 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -672.836688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.836688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.836688 (E_RNA) where: Base-Base interactions energy: -446.428 where: short stacking energy: -203.872 Base-Backbone interact. energy: -0.126 local terms energy: -226.282546 where: bonds (distance) C4'-P energy: -47.049 bonds (distance) P-C4' energy: -41.547 flat angles C4'-P-C4' energy: -47.637 flat angles P-C4'-P energy: -28.588 tors. eta vs tors. theta energy: -61.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -600.367697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.367697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.367697 (E_RNA) where: Base-Base interactions energy: -390.735 where: short stacking energy: -174.671 Base-Backbone interact. energy: -1.350 local terms energy: -208.282176 where: bonds (distance) C4'-P energy: -46.506 bonds (distance) P-C4' energy: -42.685 flat angles C4'-P-C4' energy: -42.993 flat angles P-C4'-P energy: -29.595 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: 6, replica: 2 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -559.307167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.307167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.307167 (E_RNA) where: Base-Base interactions energy: -342.583 where: short stacking energy: -163.571 Base-Backbone interact. energy: 0.741 local terms energy: -217.465570 where: bonds (distance) C4'-P energy: -44.693 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -45.298 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -53.067 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: 129 Temperature: 1.200000 Total energy: -468.078658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.078658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.078658 (E_RNA) where: Base-Base interactions energy: -279.408 where: short stacking energy: -157.081 Base-Backbone interact. energy: 0.679 local terms energy: -189.350059 where: bonds (distance) C4'-P energy: -45.817 bonds (distance) P-C4' energy: -38.473 flat angles C4'-P-C4' energy: -44.004 flat angles P-C4'-P energy: -31.681 tors. eta vs tors. theta energy: -29.375 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: 8, replica: 5 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -355.118861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.118861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.118861 (E_RNA) where: Base-Base interactions energy: -199.387 where: short stacking energy: -113.969 Base-Backbone interact. energy: 1.478 local terms energy: -157.210034 where: bonds (distance) C4'-P energy: -46.035 bonds (distance) P-C4' energy: -33.858 flat angles C4'-P-C4' energy: -45.114 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -16.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -305.220060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.220060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.220060 (E_RNA) where: Base-Base interactions energy: -151.355 where: short stacking energy: -79.435 Base-Backbone interact. energy: -0.313 local terms energy: -153.552197 where: bonds (distance) C4'-P energy: -42.803 bonds (distance) P-C4' energy: -38.676 flat angles C4'-P-C4' energy: -34.671 flat angles P-C4'-P energy: -26.988 tors. eta vs tors. theta energy: -10.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -218.295417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.295417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.295417 (E_RNA) where: Base-Base interactions energy: -87.099 where: short stacking energy: -78.821 Base-Backbone interact. energy: -0.544 local terms energy: -130.652692 where: bonds (distance) C4'-P energy: -30.443 bonds (distance) P-C4' energy: -43.966 flat angles C4'-P-C4' energy: -39.429 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: 2.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -780.599722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.599722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.599722 (E_RNA) where: Base-Base interactions energy: -522.620 where: short stacking energy: -245.384 Base-Backbone interact. energy: -0.370 local terms energy: -257.609406 where: bonds (distance) C4'-P energy: -47.775 bonds (distance) P-C4' energy: -49.665 flat angles C4'-P-C4' energy: -56.448 flat angles P-C4'-P energy: -30.563 tors. eta vs tors. theta energy: -73.158 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: 7 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -737.681029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.681029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.681029 (E_RNA) where: Base-Base interactions energy: -462.747 where: short stacking energy: -225.392 Base-Backbone interact. energy: 1.142 local terms energy: -276.076159 where: bonds (distance) C4'-P energy: -43.439 bonds (distance) P-C4' energy: -57.628 flat angles C4'-P-C4' energy: -59.050 flat angles P-C4'-P energy: -43.628 tors. eta vs tors. theta energy: -72.330 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: 8 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -680.654947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.654947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.654947 (E_RNA) where: Base-Base interactions energy: -443.303 where: short stacking energy: -217.293 Base-Backbone interact. energy: -0.442 local terms energy: -236.910081 where: bonds (distance) C4'-P energy: -47.615 bonds (distance) P-C4' energy: -45.489 flat angles C4'-P-C4' energy: -39.353 flat angles P-C4'-P energy: -34.313 tors. eta vs tors. theta energy: -70.141 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: 4, replica: 3 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -687.737405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.737405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.737405 (E_RNA) where: Base-Base interactions energy: -467.331 where: short stacking energy: -202.699 Base-Backbone interact. energy: -0.693 local terms energy: -219.712526 where: bonds (distance) C4'-P energy: -46.260 bonds (distance) P-C4' energy: -44.047 flat angles C4'-P-C4' energy: -47.852 flat angles P-C4'-P energy: -27.507 tors. eta vs tors. theta energy: -54.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -592.251743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.251743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.251743 (E_RNA) where: Base-Base interactions energy: -393.711 where: short stacking energy: -159.435 Base-Backbone interact. energy: -1.752 local terms energy: -196.789184 where: bonds (distance) C4'-P energy: -43.150 bonds (distance) P-C4' energy: -47.676 flat angles C4'-P-C4' energy: -48.647 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -30.694 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: 2 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -530.539719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.539719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.539719 (E_RNA) where: Base-Base interactions energy: -343.011 where: short stacking energy: -165.016 Base-Backbone interact. energy: 0.187 local terms energy: -187.715834 where: bonds (distance) C4'-P energy: -35.763 bonds (distance) P-C4' energy: -42.309 flat angles C4'-P-C4' energy: -49.762 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -39.382 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: 1 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -489.141680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.141680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.141680 (E_RNA) where: Base-Base interactions energy: -299.367 where: short stacking energy: -142.353 Base-Backbone interact. energy: -0.535 local terms energy: -189.240085 where: bonds (distance) C4'-P energy: -44.138 bonds (distance) P-C4' energy: -51.109 flat angles C4'-P-C4' energy: -42.887 flat angles P-C4'-P energy: -27.672 tors. eta vs tors. theta energy: -23.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -338.585424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.585424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.585424 (E_RNA) where: Base-Base interactions energy: -183.772 where: short stacking energy: -107.822 Base-Backbone interact. energy: -1.691 local terms energy: -153.121946 where: bonds (distance) C4'-P energy: -36.111 bonds (distance) P-C4' energy: -37.217 flat angles C4'-P-C4' energy: -37.707 flat angles P-C4'-P energy: -33.382 tors. eta vs tors. theta energy: -8.705 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: 6 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -326.158115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.158115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.158115 (E_RNA) where: Base-Base interactions energy: -164.880 where: short stacking energy: -82.644 Base-Backbone interact. energy: -0.391 local terms energy: -160.887589 where: bonds (distance) C4'-P energy: -46.216 bonds (distance) P-C4' energy: -48.558 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -8.788 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: 10, replica: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -257.816104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.816104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.816104 (E_RNA) where: Base-Base interactions energy: -114.911 where: short stacking energy: -71.946 Base-Backbone interact. energy: -1.298 local terms energy: -141.607541 where: bonds (distance) C4'-P energy: -48.704 bonds (distance) P-C4' energy: -47.451 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: 8.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -783.430757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.430757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.430757 (E_RNA) where: Base-Base interactions energy: -517.342 where: short stacking energy: -247.833 Base-Backbone interact. energy: -0.187 local terms energy: -265.902193 where: bonds (distance) C4'-P energy: -49.097 bonds (distance) P-C4' energy: -48.294 flat angles C4'-P-C4' energy: -52.626 flat angles P-C4'-P energy: -39.671 tors. eta vs tors. theta energy: -76.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -725.317605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.317605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.317605 (E_RNA) where: Base-Base interactions energy: -468.907 where: short stacking energy: -227.540 Base-Backbone interact. energy: 1.350 local terms energy: -257.760392 where: bonds (distance) C4'-P energy: -40.140 bonds (distance) P-C4' energy: -53.249 flat angles C4'-P-C4' energy: -59.743 flat angles P-C4'-P energy: -37.608 tors. eta vs tors. theta energy: -67.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -708.725259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.725259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.725259 (E_RNA) where: Base-Base interactions energy: -449.184 where: short stacking energy: -227.654 Base-Backbone interact. energy: 0.632 local terms energy: -260.173350 where: bonds (distance) C4'-P energy: -51.923 bonds (distance) P-C4' energy: -42.345 flat angles C4'-P-C4' energy: -55.833 flat angles P-C4'-P energy: -42.473 tors. eta vs tors. theta energy: -67.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -672.869369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.869369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.869369 (E_RNA) where: Base-Base interactions energy: -440.528 where: short stacking energy: -212.875 Base-Backbone interact. energy: -1.825 local terms energy: -230.515596 where: bonds (distance) C4'-P energy: -49.426 bonds (distance) P-C4' energy: -44.580 flat angles C4'-P-C4' energy: -56.384 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -57.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -649.169785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.169785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.169785 (E_RNA) where: Base-Base interactions energy: -435.463 where: short stacking energy: -188.752 Base-Backbone interact. energy: 5.380 local terms energy: -219.086943 where: bonds (distance) C4'-P energy: -49.388 bonds (distance) P-C4' energy: -45.595 flat angles C4'-P-C4' energy: -47.422 flat angles P-C4'-P energy: -33.548 tors. eta vs tors. theta energy: -43.133 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: 1 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -485.107597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.107597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.107597 (E_RNA) where: Base-Base interactions energy: -306.419 where: short stacking energy: -136.528 Base-Backbone interact. energy: -1.307 local terms energy: -177.381828 where: bonds (distance) C4'-P energy: -45.433 bonds (distance) P-C4' energy: -42.110 flat angles C4'-P-C4' energy: -41.250 flat angles P-C4'-P energy: -28.383 tors. eta vs tors. theta energy: -20.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -472.874580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.874580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.874580 (E_RNA) where: Base-Base interactions energy: -296.388 where: short stacking energy: -136.847 Base-Backbone interact. energy: -1.506 local terms energy: -174.980175 where: bonds (distance) C4'-P energy: -38.923 bonds (distance) P-C4' energy: -44.876 flat angles C4'-P-C4' energy: -34.643 flat angles P-C4'-P energy: -28.675 tors. eta vs tors. theta energy: -27.863 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: 8, replica: 6 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -381.960787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.960787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.960787 (E_RNA) where: Base-Base interactions energy: -212.982 where: short stacking energy: -110.217 Base-Backbone interact. energy: 0.019 local terms energy: -168.998005 where: bonds (distance) C4'-P energy: -41.200 bonds (distance) P-C4' energy: -54.166 flat angles C4'-P-C4' energy: -39.083 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -14.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -320.382015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.382015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.382015 (E_RNA) where: Base-Base interactions energy: -172.321 where: short stacking energy: -88.912 Base-Backbone interact. energy: -1.624 local terms energy: -146.437094 where: bonds (distance) C4'-P energy: -39.034 bonds (distance) P-C4' energy: -39.758 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -11.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -276.547309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.547309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.547309 (E_RNA) where: Base-Base interactions energy: -148.802 where: short stacking energy: -93.611 Base-Backbone interact. energy: 2.065 local terms energy: -129.811133 where: bonds (distance) C4'-P energy: -31.639 bonds (distance) P-C4' energy: -43.198 flat angles C4'-P-C4' energy: -40.679 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: -1.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -796.016384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.016384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.016384 (E_RNA) where: Base-Base interactions energy: -539.488 where: short stacking energy: -261.656 Base-Backbone interact. energy: -0.706 local terms energy: -255.822665 where: bonds (distance) C4'-P energy: -48.872 bonds (distance) P-C4' energy: -46.280 flat angles C4'-P-C4' energy: -55.879 flat angles P-C4'-P energy: -28.807 tors. eta vs tors. theta energy: -75.984 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: 7 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -750.530104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.530104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.530104 (E_RNA) where: Base-Base interactions energy: -488.514 where: short stacking energy: -240.216 Base-Backbone interact. energy: -0.830 local terms energy: -261.186017 where: bonds (distance) C4'-P energy: -45.856 bonds (distance) P-C4' energy: -57.189 flat angles C4'-P-C4' energy: -54.227 flat angles P-C4'-P energy: -36.178 tors. eta vs tors. theta energy: -67.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -696.393204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.393204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.393204 (E_RNA) where: Base-Base interactions energy: -441.024 where: short stacking energy: -211.421 Base-Backbone interact. energy: -0.464 local terms energy: -254.904962 where: bonds (distance) C4'-P energy: -50.232 bonds (distance) P-C4' energy: -54.392 flat angles C4'-P-C4' energy: -49.441 flat angles P-C4'-P energy: -39.011 tors. eta vs tors. theta energy: -61.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -668.128876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.128876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.128876 (E_RNA) where: Base-Base interactions energy: -434.751 where: short stacking energy: -194.545 Base-Backbone interact. energy: -0.966 local terms energy: -232.412841 where: bonds (distance) C4'-P energy: -49.195 bonds (distance) P-C4' energy: -53.168 flat angles C4'-P-C4' energy: -44.755 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -59.183 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: 4 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -668.406706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.406706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.406706 (E_RNA) where: Base-Base interactions energy: -437.890 where: short stacking energy: -207.663 Base-Backbone interact. energy: -1.067 local terms energy: -229.449911 where: bonds (distance) C4'-P energy: -43.365 bonds (distance) P-C4' energy: -43.266 flat angles C4'-P-C4' energy: -55.897 flat angles P-C4'-P energy: -36.250 tors. eta vs tors. theta energy: -50.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -489.946136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.946136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.946136 (E_RNA) where: Base-Base interactions energy: -297.350 where: short stacking energy: -151.055 Base-Backbone interact. energy: -0.214 local terms energy: -192.381635 where: bonds (distance) C4'-P energy: -46.678 bonds (distance) P-C4' energy: -44.787 flat angles C4'-P-C4' energy: -40.394 flat angles P-C4'-P energy: -29.491 tors. eta vs tors. theta energy: -31.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -509.190648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.190648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.190648 (E_RNA) where: Base-Base interactions energy: -337.437 where: short stacking energy: -173.720 Base-Backbone interact. energy: -0.099 local terms energy: -171.654672 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -50.261 flat angles C4'-P-C4' energy: -44.849 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -34.635 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: 132 Temperature: 1.250000 Total energy: -399.647164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.647164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.647164 (E_RNA) where: Base-Base interactions energy: -217.825 where: short stacking energy: -104.678 Base-Backbone interact. energy: 0.098 local terms energy: -181.920400 where: bonds (distance) C4'-P energy: -47.841 bonds (distance) P-C4' energy: -43.952 flat angles C4'-P-C4' energy: -45.800 flat angles P-C4'-P energy: -29.509 tors. eta vs tors. theta energy: -14.819 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: 5 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -340.354377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.354377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.354377 (E_RNA) where: Base-Base interactions energy: -167.963 where: short stacking energy: -82.320 Base-Backbone interact. energy: -0.749 local terms energy: -171.642969 where: bonds (distance) C4'-P energy: -49.725 bonds (distance) P-C4' energy: -51.078 flat angles C4'-P-C4' energy: -35.261 flat angles P-C4'-P energy: -33.161 tors. eta vs tors. theta energy: -2.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -286.121178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.121178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.121178 (E_RNA) where: Base-Base interactions energy: -139.071 where: short stacking energy: -96.187 Base-Backbone interact. energy: 1.121 local terms energy: -148.171050 where: bonds (distance) C4'-P energy: -39.977 bonds (distance) P-C4' energy: -45.796 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -10.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -784.495313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.495313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.495313 (E_RNA) where: Base-Base interactions energy: -520.838 where: short stacking energy: -249.404 Base-Backbone interact. energy: 0.432 local terms energy: -264.088763 where: bonds (distance) C4'-P energy: -45.686 bonds (distance) P-C4' energy: -46.340 flat angles C4'-P-C4' energy: -54.767 flat angles P-C4'-P energy: -36.847 tors. eta vs tors. theta energy: -80.450 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: 2, replica: 7 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -746.276187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.276187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.276187 (E_RNA) where: Base-Base interactions energy: -488.397 where: short stacking energy: -227.676 Base-Backbone interact. energy: -1.483 local terms energy: -256.396383 where: bonds (distance) C4'-P energy: -46.357 bonds (distance) P-C4' energy: -53.607 flat angles C4'-P-C4' energy: -52.433 flat angles P-C4'-P energy: -30.266 tors. eta vs tors. theta energy: -73.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -700.905959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.905959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.905959 (E_RNA) where: Base-Base interactions energy: -459.985 where: short stacking energy: -222.490 Base-Backbone interact. energy: -0.768 local terms energy: -240.152504 where: bonds (distance) C4'-P energy: -45.092 bonds (distance) P-C4' energy: -46.196 flat angles C4'-P-C4' energy: -47.820 flat angles P-C4'-P energy: -39.108 tors. eta vs tors. theta energy: -61.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -653.745966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.745966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.745966 (E_RNA) where: Base-Base interactions energy: -420.729 where: short stacking energy: -206.730 Base-Backbone interact. energy: -1.395 local terms energy: -231.621490 where: bonds (distance) C4'-P energy: -40.960 bonds (distance) P-C4' energy: -44.592 flat angles C4'-P-C4' energy: -51.045 flat angles P-C4'-P energy: -33.339 tors. eta vs tors. theta energy: -61.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -607.099923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.099923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.099923 (E_RNA) where: Base-Base interactions energy: -392.350 where: short stacking energy: -183.960 Base-Backbone interact. energy: -0.823 local terms energy: -213.927737 where: bonds (distance) C4'-P energy: -39.652 bonds (distance) P-C4' energy: -41.999 flat angles C4'-P-C4' energy: -54.191 flat angles P-C4'-P energy: -32.533 tors. eta vs tors. theta energy: -45.553 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: 2 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -539.795986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.795986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.795986 (E_RNA) where: Base-Base interactions energy: -345.048 where: short stacking energy: -174.720 Base-Backbone interact. energy: -0.569 local terms energy: -194.179241 where: bonds (distance) C4'-P energy: -33.340 bonds (distance) P-C4' energy: -41.416 flat angles C4'-P-C4' energy: -44.725 flat angles P-C4'-P energy: -27.763 tors. eta vs tors. theta energy: -46.935 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: 1 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -480.243086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.243086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.243086 (E_RNA) where: Base-Base interactions energy: -291.442 where: short stacking energy: -169.689 Base-Backbone interact. energy: 0.964 local terms energy: -189.765174 where: bonds (distance) C4'-P energy: -43.599 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -45.704 flat angles P-C4'-P energy: -29.389 tors. eta vs tors. theta energy: -46.079 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: 6 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -435.162296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.162296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.162296 (E_RNA) where: Base-Base interactions energy: -257.159 where: short stacking energy: -145.724 Base-Backbone interact. energy: 0.893 local terms energy: -178.895823 where: bonds (distance) C4'-P energy: -40.685 bonds (distance) P-C4' energy: -52.426 flat angles C4'-P-C4' energy: -36.992 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -24.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -292.937161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.937161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.937161 (E_RNA) where: Base-Base interactions energy: -139.279 where: short stacking energy: -89.862 Base-Backbone interact. energy: -0.389 local terms energy: -153.268923 where: bonds (distance) C4'-P energy: -45.104 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -43.412 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -13.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -287.280621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.280621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.280621 (E_RNA) where: Base-Base interactions energy: -129.983 where: short stacking energy: -85.013 Base-Backbone interact. energy: -2.393 local terms energy: -154.903845 where: bonds (distance) C4'-P energy: -33.209 bonds (distance) P-C4' energy: -42.308 flat angles C4'-P-C4' energy: -47.517 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -10.183 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: 10 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -783.935676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.935676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.935676 (E_RNA) where: Base-Base interactions energy: -506.441 where: short stacking energy: -238.034 Base-Backbone interact. energy: -0.975 local terms energy: -276.520203 where: bonds (distance) C4'-P energy: -55.035 bonds (distance) P-C4' energy: -45.706 flat angles C4'-P-C4' energy: -56.980 flat angles P-C4'-P energy: -39.451 tors. eta vs tors. theta energy: -79.347 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: 2, replica: 7 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -753.394813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.394813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.394813 (E_RNA) where: Base-Base interactions energy: -492.546 where: short stacking energy: -235.318 Base-Backbone interact. energy: -0.251 local terms energy: -260.598634 where: bonds (distance) C4'-P energy: -50.293 bonds (distance) P-C4' energy: -51.982 flat angles C4'-P-C4' energy: -53.398 flat angles P-C4'-P energy: -37.655 tors. eta vs tors. theta energy: -67.271 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: 3, replica: 8 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -699.061380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.061380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.061380 (E_RNA) where: Base-Base interactions energy: -441.708 where: short stacking energy: -219.127 Base-Backbone interact. energy: -0.466 local terms energy: -256.887081 where: bonds (distance) C4'-P energy: -49.590 bonds (distance) P-C4' energy: -52.345 flat angles C4'-P-C4' energy: -48.579 flat angles P-C4'-P energy: -38.204 tors. eta vs tors. theta energy: -68.168 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: 3 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -659.255044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.255044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.255044 (E_RNA) where: Base-Base interactions energy: -437.576 where: short stacking energy: -204.948 Base-Backbone interact. energy: 1.712 local terms energy: -223.390854 where: bonds (distance) C4'-P energy: -40.173 bonds (distance) P-C4' energy: -47.932 flat angles C4'-P-C4' energy: -49.592 flat angles P-C4'-P energy: -33.411 tors. eta vs tors. theta energy: -52.283 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: 5, replica: 2 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -523.752156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.752156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.752156 (E_RNA) where: Base-Base interactions energy: -306.394 where: short stacking energy: -157.306 Base-Backbone interact. energy: -0.141 local terms energy: -217.217105 where: bonds (distance) C4'-P energy: -46.623 bonds (distance) P-C4' energy: -45.228 flat angles C4'-P-C4' energy: -52.385 flat angles P-C4'-P energy: -37.264 tors. eta vs tors. theta energy: -35.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -550.255312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.255312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.255312 (E_RNA) where: Base-Base interactions energy: -359.498 where: short stacking energy: -156.705 Base-Backbone interact. energy: 2.605 local terms energy: -193.362390 where: bonds (distance) C4'-P energy: -42.793 bonds (distance) P-C4' energy: -49.785 flat angles C4'-P-C4' energy: -36.188 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -38.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -462.601224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.601224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.601224 (E_RNA) where: Base-Base interactions energy: -267.283 where: short stacking energy: -132.456 Base-Backbone interact. energy: -0.579 local terms energy: -194.739548 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -46.456 flat angles C4'-P-C4' energy: -51.848 flat angles P-C4'-P energy: -36.071 tors. eta vs tors. theta energy: -29.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -459.925990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.925990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.925990 (E_RNA) where: Base-Base interactions energy: -273.582 where: short stacking energy: -134.562 Base-Backbone interact. energy: -0.638 local terms energy: -185.705984 where: bonds (distance) C4'-P energy: -48.677 bonds (distance) P-C4' energy: -38.177 flat angles C4'-P-C4' energy: -41.625 flat angles P-C4'-P energy: -32.012 tors. eta vs tors. theta energy: -25.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -293.285014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.285014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.285014 (E_RNA) where: Base-Base interactions energy: -156.027 where: short stacking energy: -81.251 Base-Backbone interact. energy: 0.283 local terms energy: -137.540914 where: bonds (distance) C4'-P energy: -41.895 bonds (distance) P-C4' energy: -40.835 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -8.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -296.270410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.270410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.270410 (E_RNA) where: Base-Base interactions energy: -154.749 where: short stacking energy: -89.398 Base-Backbone interact. energy: -1.239 local terms energy: -140.282640 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -47.146 flat angles C4'-P-C4' energy: -39.978 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -4.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -782.617482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.617482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.617482 (E_RNA) where: Base-Base interactions energy: -516.512 where: short stacking energy: -253.590 Base-Backbone interact. energy: -0.288 local terms energy: -265.817558 where: bonds (distance) C4'-P energy: -44.996 bonds (distance) P-C4' energy: -54.669 flat angles C4'-P-C4' energy: -49.612 flat angles P-C4'-P energy: -37.841 tors. eta vs tors. theta energy: -78.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -736.530983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.530983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.530983 (E_RNA) where: Base-Base interactions energy: -483.320 where: short stacking energy: -238.845 Base-Backbone interact. energy: -0.191 local terms energy: -253.020200 where: bonds (distance) C4'-P energy: -51.632 bonds (distance) P-C4' energy: -50.359 flat angles C4'-P-C4' energy: -52.836 flat angles P-C4'-P energy: -32.410 tors. eta vs tors. theta energy: -65.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -692.020359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.020359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.020359 (E_RNA) where: Base-Base interactions energy: -445.596 where: short stacking energy: -221.453 Base-Backbone interact. energy: 0.036 local terms energy: -246.461082 where: bonds (distance) C4'-P energy: -43.503 bonds (distance) P-C4' energy: -42.654 flat angles C4'-P-C4' energy: -51.545 flat angles P-C4'-P energy: -42.003 tors. eta vs tors. theta energy: -66.756 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: 4, replica: 3 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -640.101560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.101560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.101560 (E_RNA) where: Base-Base interactions energy: -413.839 where: short stacking energy: -191.042 Base-Backbone interact. energy: 0.768 local terms energy: -227.031207 where: bonds (distance) C4'-P energy: -44.512 bonds (distance) P-C4' energy: -51.962 flat angles C4'-P-C4' energy: -50.102 flat angles P-C4'-P energy: -31.923 tors. eta vs tors. theta energy: -48.533 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: 2 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -556.197014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.197014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.197014 (E_RNA) where: Base-Base interactions energy: -347.836 where: short stacking energy: -180.294 Base-Backbone interact. energy: -0.541 local terms energy: -207.819865 where: bonds (distance) C4'-P energy: -39.941 bonds (distance) P-C4' energy: -37.691 flat angles C4'-P-C4' energy: -56.025 flat angles P-C4'-P energy: -32.188 tors. eta vs tors. theta energy: -41.975 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: 135 Temperature: 1.150000 Total energy: -565.105916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.105916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.105916 (E_RNA) where: Base-Base interactions energy: -372.173 where: short stacking energy: -157.214 Base-Backbone interact. energy: 0.338 local terms energy: -193.271066 where: bonds (distance) C4'-P energy: -47.952 bonds (distance) P-C4' energy: -45.249 flat angles C4'-P-C4' energy: -44.781 flat angles P-C4'-P energy: -28.214 tors. eta vs tors. theta energy: -27.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -482.000116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.000116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.000116 (E_RNA) where: Base-Base interactions energy: -308.942 where: short stacking energy: -145.715 Base-Backbone interact. energy: -1.518 local terms energy: -171.540384 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -41.858 flat angles C4'-P-C4' energy: -47.083 flat angles P-C4'-P energy: -30.325 tors. eta vs tors. theta energy: -26.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -434.786120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.786120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.786120 (E_RNA) where: Base-Base interactions energy: -265.460 where: short stacking energy: -132.666 Base-Backbone interact. energy: 0.165 local terms energy: -169.490900 where: bonds (distance) C4'-P energy: -40.020 bonds (distance) P-C4' energy: -47.203 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -27.144 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: 9, replica: 9 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -305.567185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.567185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.567185 (E_RNA) where: Base-Base interactions energy: -140.685 where: short stacking energy: -96.288 Base-Backbone interact. energy: 0.301 local terms energy: -165.182495 where: bonds (distance) C4'-P energy: -38.722 bonds (distance) P-C4' energy: -42.312 flat angles C4'-P-C4' energy: -43.454 flat angles P-C4'-P energy: -26.534 tors. eta vs tors. theta energy: -14.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -285.295036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.295036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.295036 (E_RNA) where: Base-Base interactions energy: -148.717 where: short stacking energy: -92.194 Base-Backbone interact. energy: -2.099 local terms energy: -134.479805 where: bonds (distance) C4'-P energy: -36.258 bonds (distance) P-C4' energy: -35.662 flat angles C4'-P-C4' energy: -35.056 flat angles P-C4'-P energy: -31.501 tors. eta vs tors. theta energy: 3.998 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: 1, replica: 10 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -777.322234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.322234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.322234 (E_RNA) where: Base-Base interactions energy: -523.737 where: short stacking energy: -238.712 Base-Backbone interact. energy: -1.637 local terms energy: -251.948699 where: bonds (distance) C4'-P energy: -50.211 bonds (distance) P-C4' energy: -40.713 flat angles C4'-P-C4' energy: -56.408 flat angles P-C4'-P energy: -33.897 tors. eta vs tors. theta energy: -70.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -731.276400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.276400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.276400 (E_RNA) where: Base-Base interactions energy: -486.806 where: short stacking energy: -241.263 Base-Backbone interact. energy: -2.035 local terms energy: -242.435150 where: bonds (distance) C4'-P energy: -36.938 bonds (distance) P-C4' energy: -55.562 flat angles C4'-P-C4' energy: -50.127 flat angles P-C4'-P energy: -29.977 tors. eta vs tors. theta energy: -69.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -736.403423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.403423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.403423 (E_RNA) where: Base-Base interactions energy: -474.421 where: short stacking energy: -237.682 Base-Backbone interact. energy: -0.572 local terms energy: -261.410910 where: bonds (distance) C4'-P energy: -46.225 bonds (distance) P-C4' energy: -51.501 flat angles C4'-P-C4' energy: -53.046 flat angles P-C4'-P energy: -42.126 tors. eta vs tors. theta energy: -68.513 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: 3 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -662.122402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.122402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.122402 (E_RNA) where: Base-Base interactions energy: -423.576 where: short stacking energy: -214.787 Base-Backbone interact. energy: -2.123 local terms energy: -236.423720 where: bonds (distance) C4'-P energy: -43.628 bonds (distance) P-C4' energy: -50.900 flat angles C4'-P-C4' energy: -56.133 flat angles P-C4'-P energy: -28.351 tors. eta vs tors. theta energy: -57.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -592.110516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.110516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.110516 (E_RNA) where: Base-Base interactions energy: -397.514 where: short stacking energy: -160.320 Base-Backbone interact. energy: -0.295 local terms energy: -194.301018 where: bonds (distance) C4'-P energy: -41.473 bonds (distance) P-C4' energy: -44.866 flat angles C4'-P-C4' energy: -46.057 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -34.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -542.667354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.667354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.667354 (E_RNA) where: Base-Base interactions energy: -337.573 where: short stacking energy: -170.136 Base-Backbone interact. energy: -0.468 local terms energy: -204.626830 where: bonds (distance) C4'-P energy: -35.250 bonds (distance) P-C4' energy: -49.390 flat angles C4'-P-C4' energy: -50.494 flat angles P-C4'-P energy: -29.804 tors. eta vs tors. theta energy: -39.689 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: 1 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -459.074916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.074916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.074916 (E_RNA) where: Base-Base interactions energy: -282.398 where: short stacking energy: -143.777 Base-Backbone interact. energy: 0.693 local terms energy: -177.369944 where: bonds (distance) C4'-P energy: -30.583 bonds (distance) P-C4' energy: -33.915 flat angles C4'-P-C4' energy: -43.384 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -43.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -461.502360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.502360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.502360 (E_RNA) where: Base-Base interactions energy: -275.305 where: short stacking energy: -140.871 Base-Backbone interact. energy: 4.745 local terms energy: -190.942088 where: bonds (distance) C4'-P energy: -52.419 bonds (distance) P-C4' energy: -44.888 flat angles C4'-P-C4' energy: -41.969 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -32.695 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: 9 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -275.901102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.901102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.901102 (E_RNA) where: Base-Base interactions energy: -129.765 where: short stacking energy: -86.009 Base-Backbone interact. energy: -0.527 local terms energy: -145.609422 where: bonds (distance) C4'-P energy: -45.219 bonds (distance) P-C4' energy: -40.323 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -21.749 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: 10, replica: 5 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -278.824323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.824323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.824323 (E_RNA) where: Base-Base interactions energy: -136.072 where: short stacking energy: -60.916 Base-Backbone interact. energy: -1.670 local terms energy: -141.081649 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -45.752 flat angles C4'-P-C4' energy: -44.696 flat angles P-C4'-P energy: -24.192 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: 10 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -772.584778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.584778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.584778 (E_RNA) where: Base-Base interactions energy: -509.915 where: short stacking energy: -235.279 Base-Backbone interact. energy: -1.118 local terms energy: -261.551888 where: bonds (distance) C4'-P energy: -47.379 bonds (distance) P-C4' energy: -46.165 flat angles C4'-P-C4' energy: -55.676 flat angles P-C4'-P energy: -40.976 tors. eta vs tors. theta energy: -71.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -742.450552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.450552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.450552 (E_RNA) where: Base-Base interactions energy: -485.192 where: short stacking energy: -238.584 Base-Backbone interact. energy: -0.253 local terms energy: -257.005584 where: bonds (distance) C4'-P energy: -52.411 bonds (distance) P-C4' energy: -49.774 flat angles C4'-P-C4' energy: -53.595 flat angles P-C4'-P energy: -32.013 tors. eta vs tors. theta energy: -69.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -731.064303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.064303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.064303 (E_RNA) where: Base-Base interactions energy: -485.416 where: short stacking energy: -234.377 Base-Backbone interact. energy: 0.480 local terms energy: -246.128175 where: bonds (distance) C4'-P energy: -46.964 bonds (distance) P-C4' energy: -44.348 flat angles C4'-P-C4' energy: -56.679 flat angles P-C4'-P energy: -32.052 tors. eta vs tors. theta energy: -66.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -658.736520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.736520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.736520 (E_RNA) where: Base-Base interactions energy: -420.667 where: short stacking energy: -198.159 Base-Backbone interact. energy: 0.203 local terms energy: -238.272488 where: bonds (distance) C4'-P energy: -46.431 bonds (distance) P-C4' energy: -52.525 flat angles C4'-P-C4' energy: -51.696 flat angles P-C4'-P energy: -33.280 tors. eta vs tors. theta energy: -54.340 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: 4 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -583.818030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.818030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.818030 (E_RNA) where: Base-Base interactions energy: -378.590 where: short stacking energy: -168.072 Base-Backbone interact. energy: 2.197 local terms energy: -207.425074 where: bonds (distance) C4'-P energy: -35.861 bonds (distance) P-C4' energy: -49.494 flat angles C4'-P-C4' energy: -44.540 flat angles P-C4'-P energy: -35.048 tors. eta vs tors. theta energy: -42.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -512.987622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.987622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.987622 (E_RNA) where: Base-Base interactions energy: -329.064 where: short stacking energy: -158.648 Base-Backbone interact. energy: -1.837 local terms energy: -182.086320 where: bonds (distance) C4'-P energy: -31.657 bonds (distance) P-C4' energy: -42.996 flat angles C4'-P-C4' energy: -46.487 flat angles P-C4'-P energy: -30.384 tors. eta vs tors. theta energy: -30.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -488.800693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.800693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.800693 (E_RNA) where: Base-Base interactions energy: -305.579 where: short stacking energy: -138.668 Base-Backbone interact. energy: -0.444 local terms energy: -182.777087 where: bonds (distance) C4'-P energy: -35.030 bonds (distance) P-C4' energy: -38.990 flat angles C4'-P-C4' energy: -43.661 flat angles P-C4'-P energy: -25.956 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: 8, replica: 6 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -453.550052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.550052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.550052 (E_RNA) where: Base-Base interactions energy: -262.660 where: short stacking energy: -121.239 Base-Backbone interact. energy: -0.989 local terms energy: -189.900812 where: bonds (distance) C4'-P energy: -46.846 bonds (distance) P-C4' energy: -51.021 flat angles C4'-P-C4' energy: -38.965 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -26.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -303.221197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.221197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.221197 (E_RNA) where: Base-Base interactions energy: -155.428 where: short stacking energy: -104.350 Base-Backbone interact. energy: -0.536 local terms energy: -147.257910 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -45.504 flat angles C4'-P-C4' energy: -40.475 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -15.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -276.512081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.512081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.512081 (E_RNA) where: Base-Base interactions energy: -144.093 where: short stacking energy: -87.494 Base-Backbone interact. energy: -0.054 local terms energy: -132.364930 where: bonds (distance) C4'-P energy: -34.424 bonds (distance) P-C4' energy: -45.206 flat angles C4'-P-C4' energy: -20.020 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -9.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -772.827753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.827753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.827753 (E_RNA) where: Base-Base interactions energy: -519.376 where: short stacking energy: -241.637 Base-Backbone interact. energy: -0.142 local terms energy: -253.309254 where: bonds (distance) C4'-P energy: -44.004 bonds (distance) P-C4' energy: -43.200 flat angles C4'-P-C4' energy: -52.917 flat angles P-C4'-P energy: -39.229 tors. eta vs tors. theta energy: -73.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -721.983260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.983260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.983260 (E_RNA) where: Base-Base interactions energy: -465.635 where: short stacking energy: -234.753 Base-Backbone interact. energy: -0.267 local terms energy: -256.080930 where: bonds (distance) C4'-P energy: -52.311 bonds (distance) P-C4' energy: -47.130 flat angles C4'-P-C4' energy: -51.747 flat angles P-C4'-P energy: -36.568 tors. eta vs tors. theta energy: -68.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -707.040112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.040112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.040112 (E_RNA) where: Base-Base interactions energy: -464.258 where: short stacking energy: -230.977 Base-Backbone interact. energy: 1.586 local terms energy: -244.368138 where: bonds (distance) C4'-P energy: -49.686 bonds (distance) P-C4' energy: -49.780 flat angles C4'-P-C4' energy: -48.604 flat angles P-C4'-P energy: -31.567 tors. eta vs tors. theta energy: -64.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -667.359654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.359654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.359654 (E_RNA) where: Base-Base interactions energy: -445.747 where: short stacking energy: -204.740 Base-Backbone interact. energy: -1.236 local terms energy: -220.376025 where: bonds (distance) C4'-P energy: -52.935 bonds (distance) P-C4' energy: -46.371 flat angles C4'-P-C4' energy: -41.154 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -56.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -587.492999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.492999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.492999 (E_RNA) where: Base-Base interactions energy: -368.260 where: short stacking energy: -165.700 Base-Backbone interact. energy: -0.008 local terms energy: -219.224814 where: bonds (distance) C4'-P energy: -51.832 bonds (distance) P-C4' energy: -49.754 flat angles C4'-P-C4' energy: -43.819 flat angles P-C4'-P energy: -32.138 tors. eta vs tors. theta energy: -41.682 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: 138 Temperature: 1.150000 Total energy: -507.273085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.273085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.273085 (E_RNA) where: Base-Base interactions energy: -319.558 where: short stacking energy: -164.997 Base-Backbone interact. energy: 0.476 local terms energy: -188.191155 where: bonds (distance) C4'-P energy: -44.419 bonds (distance) P-C4' energy: -46.770 flat angles C4'-P-C4' energy: -44.223 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -37.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -471.919787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.919787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.919787 (E_RNA) where: Base-Base interactions energy: -293.999 where: short stacking energy: -139.854 Base-Backbone interact. energy: -0.832 local terms energy: -177.088977 where: bonds (distance) C4'-P energy: -39.852 bonds (distance) P-C4' energy: -42.016 flat angles C4'-P-C4' energy: -39.068 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -29.896 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: 138 Temperature: 1.250000 Total energy: -453.916406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.916406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.916406 (E_RNA) where: Base-Base interactions energy: -274.569 where: short stacking energy: -143.066 Base-Backbone interact. energy: -0.367 local terms energy: -178.980548 where: bonds (distance) C4'-P energy: -32.759 bonds (distance) P-C4' energy: -42.999 flat angles C4'-P-C4' energy: -41.456 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -39.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -344.085408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.085408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.085408 (E_RNA) where: Base-Base interactions energy: -194.488 where: short stacking energy: -94.888 Base-Backbone interact. energy: -2.015 local terms energy: -147.581877 where: bonds (distance) C4'-P energy: -38.509 bonds (distance) P-C4' energy: -48.485 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -4.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -276.578908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.578908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.578908 (E_RNA) where: Base-Base interactions energy: -160.486 where: short stacking energy: -85.287 Base-Backbone interact. energy: -1.043 local terms energy: -115.049928 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -39.680 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -1.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -786.403052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.403052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.403052 (E_RNA) where: Base-Base interactions energy: -527.140 where: short stacking energy: -253.272 Base-Backbone interact. energy: -0.629 local terms energy: -258.634013 where: bonds (distance) C4'-P energy: -48.099 bonds (distance) P-C4' energy: -52.925 flat angles C4'-P-C4' energy: -45.600 flat angles P-C4'-P energy: -35.653 tors. eta vs tors. theta energy: -76.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -755.317051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.317051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.317051 (E_RNA) where: Base-Base interactions energy: -496.412 where: short stacking energy: -240.521 Base-Backbone interact. energy: -0.453 local terms energy: -258.451368 where: bonds (distance) C4'-P energy: -52.865 bonds (distance) P-C4' energy: -47.538 flat angles C4'-P-C4' energy: -49.600 flat angles P-C4'-P energy: -38.051 tors. eta vs tors. theta energy: -70.398 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: 3, replica: 8 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -700.747646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.747646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.747646 (E_RNA) where: Base-Base interactions energy: -450.732 where: short stacking energy: -223.487 Base-Backbone interact. energy: -0.911 local terms energy: -249.104239 where: bonds (distance) C4'-P energy: -42.085 bonds (distance) P-C4' energy: -48.784 flat angles C4'-P-C4' energy: -52.300 flat angles P-C4'-P energy: -36.126 tors. eta vs tors. theta energy: -69.810 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: 3 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -662.744160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.744160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.744160 (E_RNA) where: Base-Base interactions energy: -439.796 where: short stacking energy: -198.865 Base-Backbone interact. energy: 0.271 local terms energy: -223.219161 where: bonds (distance) C4'-P energy: -41.574 bonds (distance) P-C4' energy: -55.285 flat angles C4'-P-C4' energy: -48.295 flat angles P-C4'-P energy: -27.195 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: 5, replica: 4 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -584.144959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.144959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.144959 (E_RNA) where: Base-Base interactions energy: -378.482 where: short stacking energy: -166.177 Base-Backbone interact. energy: -1.610 local terms energy: -204.053834 where: bonds (distance) C4'-P energy: -46.846 bonds (distance) P-C4' energy: -48.321 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -31.612 tors. eta vs tors. theta energy: -43.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -501.257863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.257863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.257863 (E_RNA) where: Base-Base interactions energy: -299.327 where: short stacking energy: -143.203 Base-Backbone interact. energy: -0.412 local terms energy: -201.519015 where: bonds (distance) C4'-P energy: -46.989 bonds (distance) P-C4' energy: -38.437 flat angles C4'-P-C4' energy: -47.426 flat angles P-C4'-P energy: -34.547 tors. eta vs tors. theta energy: -34.120 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: 7, replica: 6 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -435.276283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.276283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.276283 (E_RNA) where: Base-Base interactions energy: -263.074 where: short stacking energy: -119.379 Base-Backbone interact. energy: 0.057 local terms energy: -172.259510 where: bonds (distance) C4'-P energy: -41.228 bonds (distance) P-C4' energy: -47.080 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -28.681 tors. eta vs tors. theta energy: -21.248 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: 2 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -448.186722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.186722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.186722 (E_RNA) where: Base-Base interactions energy: -279.575 where: short stacking energy: -135.022 Base-Backbone interact. energy: -0.569 local terms energy: -168.042520 where: bonds (distance) C4'-P energy: -33.150 bonds (distance) P-C4' energy: -38.144 flat angles C4'-P-C4' energy: -38.532 flat angles P-C4'-P energy: -28.711 tors. eta vs tors. theta energy: -29.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -306.071273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.071273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.071273 (E_RNA) where: Base-Base interactions energy: -131.304 where: short stacking energy: -86.559 Base-Backbone interact. energy: 1.325 local terms energy: -176.092214 where: bonds (distance) C4'-P energy: -42.800 bonds (distance) P-C4' energy: -42.841 flat angles C4'-P-C4' energy: -51.990 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -10.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -279.117915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.117915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.117915 (E_RNA) where: Base-Base interactions energy: -134.419 where: short stacking energy: -80.641 Base-Backbone interact. energy: 0.190 local terms energy: -144.889356 where: bonds (distance) C4'-P energy: -37.798 bonds (distance) P-C4' energy: -36.808 flat angles C4'-P-C4' energy: -46.118 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -3.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -775.228232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.228232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.228232 (E_RNA) where: Base-Base interactions energy: -509.860 where: short stacking energy: -229.245 Base-Backbone interact. energy: -0.985 local terms energy: -264.383598 where: bonds (distance) C4'-P energy: -54.615 bonds (distance) P-C4' energy: -46.332 flat angles C4'-P-C4' energy: -57.239 flat angles P-C4'-P energy: -35.926 tors. eta vs tors. theta energy: -70.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -763.768681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.768681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.768681 (E_RNA) where: Base-Base interactions energy: -507.381 where: short stacking energy: -243.680 Base-Backbone interact. energy: -0.968 local terms energy: -255.418867 where: bonds (distance) C4'-P energy: -45.260 bonds (distance) P-C4' energy: -49.951 flat angles C4'-P-C4' energy: -57.724 flat angles P-C4'-P energy: -31.510 tors. eta vs tors. theta energy: -70.974 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: 3, replica: 8 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -695.162858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.162858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.162858 (E_RNA) where: Base-Base interactions energy: -452.719 where: short stacking energy: -215.188 Base-Backbone interact. energy: -0.546 local terms energy: -241.897622 where: bonds (distance) C4'-P energy: -40.826 bonds (distance) P-C4' energy: -44.878 flat angles C4'-P-C4' energy: -51.817 flat angles P-C4'-P energy: -39.787 tors. eta vs tors. theta energy: -64.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -665.717398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.717398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.717398 (E_RNA) where: Base-Base interactions energy: -437.104 where: short stacking energy: -204.919 Base-Backbone interact. energy: 0.690 local terms energy: -229.303661 where: bonds (distance) C4'-P energy: -40.476 bonds (distance) P-C4' energy: -46.770 flat angles C4'-P-C4' energy: -54.080 flat angles P-C4'-P energy: -33.509 tors. eta vs tors. theta energy: -54.468 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: 5, replica: 4 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -597.972912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.972912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.972912 (E_RNA) where: Base-Base interactions energy: -394.884 where: short stacking energy: -174.838 Base-Backbone interact. energy: 0.572 local terms energy: -203.660067 where: bonds (distance) C4'-P energy: -38.940 bonds (distance) P-C4' energy: -45.700 flat angles C4'-P-C4' energy: -48.937 flat angles P-C4'-P energy: -34.225 tors. eta vs tors. theta energy: -35.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -521.872871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.872871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.872871 (E_RNA) where: Base-Base interactions energy: -308.997 where: short stacking energy: -156.877 Base-Backbone interact. energy: -2.131 local terms energy: -210.745043 where: bonds (distance) C4'-P energy: -40.193 bonds (distance) P-C4' energy: -52.948 flat angles C4'-P-C4' energy: -46.889 flat angles P-C4'-P energy: -28.990 tors. eta vs tors. theta energy: -41.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -441.688926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.688926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.688926 (E_RNA) where: Base-Base interactions energy: -277.252 where: short stacking energy: -135.131 Base-Backbone interact. energy: 1.099 local terms energy: -165.535997 where: bonds (distance) C4'-P energy: -43.360 bonds (distance) P-C4' energy: -37.586 flat angles C4'-P-C4' energy: -40.496 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -17.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -415.078774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.078774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.078774 (E_RNA) where: Base-Base interactions energy: -225.928 where: short stacking energy: -111.025 Base-Backbone interact. energy: -0.386 local terms energy: -188.765156 where: bonds (distance) C4'-P energy: -40.846 bonds (distance) P-C4' energy: -43.689 flat angles C4'-P-C4' energy: -54.534 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -24.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -304.284243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.284243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.284243 (E_RNA) where: Base-Base interactions energy: -150.502 where: short stacking energy: -81.906 Base-Backbone interact. energy: -0.197 local terms energy: -153.585908 where: bonds (distance) C4'-P energy: -39.723 bonds (distance) P-C4' energy: -44.739 flat angles C4'-P-C4' energy: -37.588 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -4.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -270.958100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.958100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.958100 (E_RNA) where: Base-Base interactions energy: -132.802 where: short stacking energy: -59.515 Base-Backbone interact. energy: 2.268 local terms energy: -140.423793 where: bonds (distance) C4'-P energy: -38.068 bonds (distance) P-C4' energy: -44.010 flat angles C4'-P-C4' energy: -50.641 flat angles P-C4'-P energy: -9.033 tors. eta vs tors. theta energy: 1.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -782.086568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.086568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.086568 (E_RNA) where: Base-Base interactions energy: -516.093 where: short stacking energy: -238.977 Base-Backbone interact. energy: -1.141 local terms energy: -264.852882 where: bonds (distance) C4'-P energy: -50.570 bonds (distance) P-C4' energy: -49.453 flat angles C4'-P-C4' energy: -53.061 flat angles P-C4'-P energy: -35.586 tors. eta vs tors. theta energy: -76.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -773.774041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.774041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.774041 (E_RNA) where: Base-Base interactions energy: -509.690 where: short stacking energy: -253.594 Base-Backbone interact. energy: -0.056 local terms energy: -264.027988 where: bonds (distance) C4'-P energy: -50.948 bonds (distance) P-C4' energy: -43.890 flat angles C4'-P-C4' energy: -52.689 flat angles P-C4'-P energy: -35.688 tors. eta vs tors. theta energy: -80.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -715.418989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.418989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.418989 (E_RNA) where: Base-Base interactions energy: -453.452 where: short stacking energy: -215.547 Base-Backbone interact. energy: -1.867 local terms energy: -260.099753 where: bonds (distance) C4'-P energy: -51.077 bonds (distance) P-C4' energy: -54.950 flat angles C4'-P-C4' energy: -53.888 flat angles P-C4'-P energy: -32.083 tors. eta vs tors. theta energy: -68.102 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: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -619.763743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.763743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.763743 (E_RNA) where: Base-Base interactions energy: -407.341 where: short stacking energy: -184.546 Base-Backbone interact. energy: -0.895 local terms energy: -211.527977 where: bonds (distance) C4'-P energy: -49.682 bonds (distance) P-C4' energy: -47.145 flat angles C4'-P-C4' energy: -42.833 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -45.625 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: 4 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -606.878861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.878861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.878861 (E_RNA) where: Base-Base interactions energy: -400.936 where: short stacking energy: -192.254 Base-Backbone interact. energy: -0.334 local terms energy: -205.608706 where: bonds (distance) C4'-P energy: -33.885 bonds (distance) P-C4' energy: -36.884 flat angles C4'-P-C4' energy: -50.801 flat angles P-C4'-P energy: -29.096 tors. eta vs tors. theta energy: -54.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -518.092039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.092039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.092039 (E_RNA) where: Base-Base interactions energy: -298.252 where: short stacking energy: -162.254 Base-Backbone interact. energy: -0.294 local terms energy: -219.545985 where: bonds (distance) C4'-P energy: -50.597 bonds (distance) P-C4' energy: -48.397 flat angles C4'-P-C4' energy: -49.970 flat angles P-C4'-P energy: -33.184 tors. eta vs tors. theta energy: -37.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -468.702970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.702970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.702970 (E_RNA) where: Base-Base interactions energy: -298.413 where: short stacking energy: -146.798 Base-Backbone interact. energy: 1.516 local terms energy: -171.805714 where: bonds (distance) C4'-P energy: -33.454 bonds (distance) P-C4' energy: -43.829 flat angles C4'-P-C4' energy: -40.332 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -27.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -363.549462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.549462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.549462 (E_RNA) where: Base-Base interactions energy: -212.615 where: short stacking energy: -108.751 Base-Backbone interact. energy: -0.529 local terms energy: -150.405369 where: bonds (distance) C4'-P energy: -33.378 bonds (distance) P-C4' energy: -34.187 flat angles C4'-P-C4' energy: -50.810 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -12.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -297.097503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.097503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.097503 (E_RNA) where: Base-Base interactions energy: -135.178 where: short stacking energy: -101.664 Base-Backbone interact. energy: 0.207 local terms energy: -162.126501 where: bonds (distance) C4'-P energy: -43.519 bonds (distance) P-C4' energy: -42.884 flat angles C4'-P-C4' energy: -42.331 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -9.847 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: 9 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -255.796063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.796063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.796063 (E_RNA) where: Base-Base interactions energy: -125.453 where: short stacking energy: -65.889 Base-Backbone interact. energy: -1.085 local terms energy: -129.258353 where: bonds (distance) C4'-P energy: -46.044 bonds (distance) P-C4' energy: -40.337 flat angles C4'-P-C4' energy: -38.772 flat angles P-C4'-P energy: -6.680 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: 1, replica: 10 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -790.906822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.906822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.906822 (E_RNA) where: Base-Base interactions energy: -538.944 where: short stacking energy: -238.332 Base-Backbone interact. energy: 0.105 local terms energy: -252.067495 where: bonds (distance) C4'-P energy: -44.768 bonds (distance) P-C4' energy: -47.266 flat angles C4'-P-C4' energy: -56.150 flat angles P-C4'-P energy: -32.330 tors. eta vs tors. theta energy: -71.553 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: 7 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -789.894990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.894990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.894990 (E_RNA) where: Base-Base interactions energy: -521.468 where: short stacking energy: -269.491 Base-Backbone interact. energy: -1.309 local terms energy: -267.117624 where: bonds (distance) C4'-P energy: -45.549 bonds (distance) P-C4' energy: -45.375 flat angles C4'-P-C4' energy: -54.309 flat angles P-C4'-P energy: -38.021 tors. eta vs tors. theta energy: -83.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -727.715402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.715402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.715402 (E_RNA) where: Base-Base interactions energy: -481.883 where: short stacking energy: -235.870 Base-Backbone interact. energy: 0.835 local terms energy: -246.667399 where: bonds (distance) C4'-P energy: -43.496 bonds (distance) P-C4' energy: -57.808 flat angles C4'-P-C4' energy: -54.823 flat angles P-C4'-P energy: -26.970 tors. eta vs tors. theta energy: -63.570 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: 142 Temperature: 1.050000 Total energy: -645.269031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.269031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.269031 (E_RNA) where: Base-Base interactions energy: -434.601 where: short stacking energy: -209.940 Base-Backbone interact. energy: 0.766 local terms energy: -211.433924 where: bonds (distance) C4'-P energy: -43.066 bonds (distance) P-C4' energy: -41.218 flat angles C4'-P-C4' energy: -45.458 flat angles P-C4'-P energy: -28.564 tors. eta vs tors. theta energy: -53.128 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: 4 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -602.860269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.860269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.860269 (E_RNA) where: Base-Base interactions energy: -388.931 where: short stacking energy: -190.712 Base-Backbone interact. energy: 2.181 local terms energy: -216.110607 where: bonds (distance) C4'-P energy: -41.774 bonds (distance) P-C4' energy: -46.599 flat angles C4'-P-C4' energy: -59.053 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -41.318 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: 1 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -503.914911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.914911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.914911 (E_RNA) where: Base-Base interactions energy: -303.190 where: short stacking energy: -165.490 Base-Backbone interact. energy: 2.476 local terms energy: -203.200837 where: bonds (distance) C4'-P energy: -50.823 bonds (distance) P-C4' energy: -32.889 flat angles C4'-P-C4' energy: -47.374 flat angles P-C4'-P energy: -32.985 tors. eta vs tors. theta energy: -39.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -459.461534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.461534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.461534 (E_RNA) where: Base-Base interactions energy: -266.700 where: short stacking energy: -134.837 Base-Backbone interact. energy: -1.023 local terms energy: -191.738910 where: bonds (distance) C4'-P energy: -40.909 bonds (distance) P-C4' energy: -40.646 flat angles C4'-P-C4' energy: -43.187 flat angles P-C4'-P energy: -34.910 tors. eta vs tors. theta energy: -32.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -380.084345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.084345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.084345 (E_RNA) where: Base-Base interactions energy: -208.832 where: short stacking energy: -97.368 Base-Backbone interact. energy: 0.341 local terms energy: -171.593716 where: bonds (distance) C4'-P energy: -46.386 bonds (distance) P-C4' energy: -47.841 flat angles C4'-P-C4' energy: -39.614 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -15.263 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: 9, replica: 9 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -288.021552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.021552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.021552 (E_RNA) where: Base-Base interactions energy: -138.974 where: short stacking energy: -92.753 Base-Backbone interact. energy: -0.306 local terms energy: -148.741785 where: bonds (distance) C4'-P energy: -43.598 bonds (distance) P-C4' energy: -48.988 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -7.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -272.678039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.678039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.678039 (E_RNA) where: Base-Base interactions energy: -136.310 where: short stacking energy: -75.538 Base-Backbone interact. energy: -0.788 local terms energy: -135.580102 where: bonds (distance) C4'-P energy: -37.914 bonds (distance) P-C4' energy: -41.923 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: 0.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -787.783412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.783412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.783412 (E_RNA) where: Base-Base interactions energy: -531.376 where: short stacking energy: -233.485 Base-Backbone interact. energy: -0.707 local terms energy: -255.700353 where: bonds (distance) C4'-P energy: -45.115 bonds (distance) P-C4' energy: -57.835 flat angles C4'-P-C4' energy: -50.771 flat angles P-C4'-P energy: -33.769 tors. eta vs tors. theta energy: -68.210 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: 7 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -788.982097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.982097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.982097 (E_RNA) where: Base-Base interactions energy: -522.853 where: short stacking energy: -256.775 Base-Backbone interact. energy: -0.059 local terms energy: -266.070002 where: bonds (distance) C4'-P energy: -40.111 bonds (distance) P-C4' energy: -48.109 flat angles C4'-P-C4' energy: -55.626 flat angles P-C4'-P energy: -42.766 tors. eta vs tors. theta energy: -79.458 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: 8 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -736.846050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.846050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.846050 (E_RNA) where: Base-Base interactions energy: -470.276 where: short stacking energy: -237.584 Base-Backbone interact. energy: -1.974 local terms energy: -264.596543 where: bonds (distance) C4'-P energy: -53.977 bonds (distance) P-C4' energy: -47.847 flat angles C4'-P-C4' energy: -56.490 flat angles P-C4'-P energy: -36.450 tors. eta vs tors. theta energy: -69.833 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: 4, replica: 3 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -635.837370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.837370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.837370 (E_RNA) where: Base-Base interactions energy: -419.709 where: short stacking energy: -189.976 Base-Backbone interact. energy: 4.733 local terms energy: -220.861603 where: bonds (distance) C4'-P energy: -45.544 bonds (distance) P-C4' energy: -45.073 flat angles C4'-P-C4' energy: -46.229 flat angles P-C4'-P energy: -33.412 tors. eta vs tors. theta energy: -50.604 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: 143 Temperature: 1.100000 Total energy: -580.550754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.550754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.550754 (E_RNA) where: Base-Base interactions energy: -371.422 where: short stacking energy: -161.538 Base-Backbone interact. energy: 0.173 local terms energy: -209.302018 where: bonds (distance) C4'-P energy: -45.334 bonds (distance) P-C4' energy: -46.592 flat angles C4'-P-C4' energy: -46.318 flat angles P-C4'-P energy: -36.500 tors. eta vs tors. theta energy: -34.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -465.547885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.547885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.547885 (E_RNA) where: Base-Base interactions energy: -298.113 where: short stacking energy: -140.615 Base-Backbone interact. energy: 0.087 local terms energy: -167.521601 where: bonds (distance) C4'-P energy: -39.230 bonds (distance) P-C4' energy: -39.494 flat angles C4'-P-C4' energy: -34.839 flat angles P-C4'-P energy: -28.108 tors. eta vs tors. theta energy: -25.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -434.990499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.990499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.990499 (E_RNA) where: Base-Base interactions energy: -254.261 where: short stacking energy: -125.789 Base-Backbone interact. energy: 0.879 local terms energy: -181.608267 where: bonds (distance) C4'-P energy: -29.545 bonds (distance) P-C4' energy: -50.077 flat angles C4'-P-C4' energy: -47.392 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -28.552 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: 8, replica: 2 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -354.864728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.864728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.864728 (E_RNA) where: Base-Base interactions energy: -193.960 where: short stacking energy: -93.807 Base-Backbone interact. energy: 0.135 local terms energy: -161.039874 where: bonds (distance) C4'-P energy: -37.745 bonds (distance) P-C4' energy: -38.493 flat angles C4'-P-C4' energy: -48.778 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -17.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -300.450745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.450745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.450745 (E_RNA) where: Base-Base interactions energy: -145.518 where: short stacking energy: -106.626 Base-Backbone interact. energy: 1.961 local terms energy: -156.894286 where: bonds (distance) C4'-P energy: -42.652 bonds (distance) P-C4' energy: -39.440 flat angles C4'-P-C4' energy: -36.087 flat angles P-C4'-P energy: -31.128 tors. eta vs tors. theta energy: -7.587 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: 5 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -277.812258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.812258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.812258 (E_RNA) where: Base-Base interactions energy: -135.578 where: short stacking energy: -80.329 Base-Backbone interact. energy: 0.238 local terms energy: -142.471636 where: bonds (distance) C4'-P energy: -36.004 bonds (distance) P-C4' energy: -45.246 flat angles C4'-P-C4' energy: -39.302 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: 0.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -784.088831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.088831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.088831 (E_RNA) where: Base-Base interactions energy: -515.056 where: short stacking energy: -249.290 Base-Backbone interact. energy: -0.224 local terms energy: -268.808758 where: bonds (distance) C4'-P energy: -53.829 bonds (distance) P-C4' energy: -41.374 flat angles C4'-P-C4' energy: -57.290 flat angles P-C4'-P energy: -36.579 tors. eta vs tors. theta energy: -79.737 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: 144 Temperature: 0.950000 Total energy: -778.222457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.222457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.222457 (E_RNA) where: Base-Base interactions energy: -532.353 where: short stacking energy: -241.563 Base-Backbone interact. energy: -1.496 local terms energy: -244.373354 where: bonds (distance) C4'-P energy: -38.415 bonds (distance) P-C4' energy: -48.252 flat angles C4'-P-C4' energy: -53.905 flat angles P-C4'-P energy: -32.157 tors. eta vs tors. theta energy: -71.645 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: 144 Temperature: 1.000000 Total energy: -747.001098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.001098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.001098 (E_RNA) where: Base-Base interactions energy: -479.626 where: short stacking energy: -245.791 Base-Backbone interact. energy: -0.770 local terms energy: -266.605782 where: bonds (distance) C4'-P energy: -50.237 bonds (distance) P-C4' energy: -46.174 flat angles C4'-P-C4' energy: -58.018 flat angles P-C4'-P energy: -35.998 tors. eta vs tors. theta energy: -76.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -652.048215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.048215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.048215 (E_RNA) where: Base-Base interactions energy: -421.379 where: short stacking energy: -207.921 Base-Backbone interact. energy: 1.827 local terms energy: -232.495766 where: bonds (distance) C4'-P energy: -43.834 bonds (distance) P-C4' energy: -47.494 flat angles C4'-P-C4' energy: -49.514 flat angles P-C4'-P energy: -30.448 tors. eta vs tors. theta energy: -61.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -591.674513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.674513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.674513 (E_RNA) where: Base-Base interactions energy: -385.216 where: short stacking energy: -164.757 Base-Backbone interact. energy: 0.007 local terms energy: -206.465252 where: bonds (distance) C4'-P energy: -47.267 bonds (distance) P-C4' energy: -41.450 flat angles C4'-P-C4' energy: -48.135 flat angles P-C4'-P energy: -33.057 tors. eta vs tors. theta energy: -36.556 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: 6, replica: 6 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -514.169509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.169509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.169509 (E_RNA) where: Base-Base interactions energy: -323.002 where: short stacking energy: -152.668 Base-Backbone interact. energy: -0.772 local terms energy: -190.395914 where: bonds (distance) C4'-P energy: -40.532 bonds (distance) P-C4' energy: -50.449 flat angles C4'-P-C4' energy: -40.093 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -37.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -438.008166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.008166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.008166 (E_RNA) where: Base-Base interactions energy: -263.474 where: short stacking energy: -140.959 Base-Backbone interact. energy: 2.300 local terms energy: -176.834668 where: bonds (distance) C4'-P energy: -42.949 bonds (distance) P-C4' energy: -39.628 flat angles C4'-P-C4' energy: -39.556 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -36.238 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: 2 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -410.741604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.741604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.741604 (E_RNA) where: Base-Base interactions energy: -231.697 where: short stacking energy: -128.029 Base-Backbone interact. energy: -0.672 local terms energy: -178.372658 where: bonds (distance) C4'-P energy: -37.584 bonds (distance) P-C4' energy: -45.653 flat angles C4'-P-C4' energy: -42.698 flat angles P-C4'-P energy: -26.406 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: 9, replica: 5 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -311.144792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.144792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.144792 (E_RNA) where: Base-Base interactions energy: -146.344 where: short stacking energy: -86.245 Base-Backbone interact. energy: -0.824 local terms energy: -163.976485 where: bonds (distance) C4'-P energy: -46.451 bonds (distance) P-C4' energy: -43.606 flat angles C4'-P-C4' energy: -41.178 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -8.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -265.506711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.506711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.506711 (E_RNA) where: Base-Base interactions energy: -124.615 where: short stacking energy: -70.667 Base-Backbone interact. energy: -1.092 local terms energy: -139.800106 where: bonds (distance) C4'-P energy: -46.442 bonds (distance) P-C4' energy: -43.750 flat angles C4'-P-C4' energy: -37.220 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: 4.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -801.553153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.553153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.553153 (E_RNA) where: Base-Base interactions energy: -529.496 where: short stacking energy: -267.699 Base-Backbone interact. energy: -0.586 local terms energy: -271.471033 where: bonds (distance) C4'-P energy: -44.380 bonds (distance) P-C4' energy: -50.656 flat angles C4'-P-C4' energy: -60.831 flat angles P-C4'-P energy: -33.610 tors. eta vs tors. theta energy: -81.994 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: 10 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -782.891571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.891571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.891571 (E_RNA) where: Base-Base interactions energy: -518.970 where: short stacking energy: -226.616 Base-Backbone interact. energy: -0.916 local terms energy: -263.005306 where: bonds (distance) C4'-P energy: -53.472 bonds (distance) P-C4' energy: -49.447 flat angles C4'-P-C4' energy: -53.057 flat angles P-C4'-P energy: -34.226 tors. eta vs tors. theta energy: -72.803 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: 145 Temperature: 1.000000 Total energy: -761.203431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.203431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.203431 (E_RNA) where: Base-Base interactions energy: -499.223 where: short stacking energy: -250.958 Base-Backbone interact. energy: 1.035 local terms energy: -263.015597 where: bonds (distance) C4'-P energy: -43.019 bonds (distance) P-C4' energy: -51.019 flat angles C4'-P-C4' energy: -53.488 flat angles P-C4'-P energy: -38.375 tors. eta vs tors. theta energy: -77.115 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: 4, replica: 3 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -640.942683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.942683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.942683 (E_RNA) where: Base-Base interactions energy: -404.932 where: short stacking energy: -188.682 Base-Backbone interact. energy: 0.084 local terms energy: -236.094446 where: bonds (distance) C4'-P energy: -51.953 bonds (distance) P-C4' energy: -47.516 flat angles C4'-P-C4' energy: -46.919 flat angles P-C4'-P energy: -36.355 tors. eta vs tors. theta energy: -53.351 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: 5, replica: 4 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -597.383358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.383358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.383358 (E_RNA) where: Base-Base interactions energy: -390.449 where: short stacking energy: -183.608 Base-Backbone interact. energy: 2.693 local terms energy: -209.627408 where: bonds (distance) C4'-P energy: -35.899 bonds (distance) P-C4' energy: -57.053 flat angles C4'-P-C4' energy: -50.131 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -38.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -503.735583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.735583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.735583 (E_RNA) where: Base-Base interactions energy: -312.218 where: short stacking energy: -136.061 Base-Backbone interact. energy: 0.436 local terms energy: -191.953043 where: bonds (distance) C4'-P energy: -45.148 bonds (distance) P-C4' energy: -42.977 flat angles C4'-P-C4' energy: -43.252 flat angles P-C4'-P energy: -34.348 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: 7, replica: 1 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -425.733691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.733691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.733691 (E_RNA) where: Base-Base interactions energy: -247.005 where: short stacking energy: -127.418 Base-Backbone interact. energy: -0.611 local terms energy: -178.117400 where: bonds (distance) C4'-P energy: -38.389 bonds (distance) P-C4' energy: -47.268 flat angles C4'-P-C4' energy: -37.258 flat angles P-C4'-P energy: -30.425 tors. eta vs tors. theta energy: -24.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -394.488532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.488532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.488532 (E_RNA) where: Base-Base interactions energy: -217.781 where: short stacking energy: -117.398 Base-Backbone interact. energy: 0.286 local terms energy: -176.993307 where: bonds (distance) C4'-P energy: -30.610 bonds (distance) P-C4' energy: -40.930 flat angles C4'-P-C4' energy: -51.530 flat angles P-C4'-P energy: -30.689 tors. eta vs tors. theta energy: -23.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -279.510577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.510577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.510577 (E_RNA) where: Base-Base interactions energy: -149.161 where: short stacking energy: -84.698 Base-Backbone interact. energy: -1.845 local terms energy: -128.504034 where: bonds (distance) C4'-P energy: -40.089 bonds (distance) P-C4' energy: -39.739 flat angles C4'-P-C4' energy: -42.926 flat angles P-C4'-P energy: -1.987 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: 10, replica: 9 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -275.856654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.856654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.856654 (E_RNA) where: Base-Base interactions energy: -121.401 where: short stacking energy: -73.852 Base-Backbone interact. energy: -1.766 local terms energy: -152.689367 where: bonds (distance) C4'-P energy: -40.449 bonds (distance) P-C4' energy: -43.247 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -30.024 tors. eta vs tors. theta energy: -9.893 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: 1, replica: 10 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -803.146240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.146240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.146240 (E_RNA) where: Base-Base interactions energy: -547.472 where: short stacking energy: -237.962 Base-Backbone interact. energy: -0.655 local terms energy: -255.019752 where: bonds (distance) C4'-P energy: -44.764 bonds (distance) P-C4' energy: -49.031 flat angles C4'-P-C4' energy: -51.263 flat angles P-C4'-P energy: -36.894 tors. eta vs tors. theta energy: -73.067 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: 2, replica: 7 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -759.355020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.355020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.355020 (E_RNA) where: Base-Base interactions energy: -519.810 where: short stacking energy: -252.544 Base-Backbone interact. energy: 0.574 local terms energy: -240.119284 where: bonds (distance) C4'-P energy: -32.802 bonds (distance) P-C4' energy: -48.601 flat angles C4'-P-C4' energy: -46.633 flat angles P-C4'-P energy: -36.264 tors. eta vs tors. theta energy: -75.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -722.481214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.481214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.481214 (E_RNA) where: Base-Base interactions energy: -467.970 where: short stacking energy: -229.629 Base-Backbone interact. energy: -0.169 local terms energy: -254.342381 where: bonds (distance) C4'-P energy: -45.600 bonds (distance) P-C4' energy: -49.032 flat angles C4'-P-C4' energy: -51.869 flat angles P-C4'-P energy: -31.499 tors. eta vs tors. theta energy: -76.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -656.995568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.995568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.995568 (E_RNA) where: Base-Base interactions energy: -444.583 where: short stacking energy: -200.973 Base-Backbone interact. energy: -0.774 local terms energy: -211.638600 where: bonds (distance) C4'-P energy: -43.949 bonds (distance) P-C4' energy: -47.770 flat angles C4'-P-C4' energy: -41.962 flat angles P-C4'-P energy: -30.637 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: 5, replica: 4 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -563.519936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.519936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.519936 (E_RNA) where: Base-Base interactions energy: -357.171 where: short stacking energy: -152.253 Base-Backbone interact. energy: -1.283 local terms energy: -205.065641 where: bonds (distance) C4'-P energy: -44.070 bonds (distance) P-C4' energy: -48.265 flat angles C4'-P-C4' energy: -51.019 flat angles P-C4'-P energy: -28.979 tors. eta vs tors. theta energy: -32.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -520.550291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.550291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.550291 (E_RNA) where: Base-Base interactions energy: -308.987 where: short stacking energy: -148.327 Base-Backbone interact. energy: -1.471 local terms energy: -210.091959 where: bonds (distance) C4'-P energy: -44.253 bonds (distance) P-C4' energy: -48.503 flat angles C4'-P-C4' energy: -42.218 flat angles P-C4'-P energy: -34.403 tors. eta vs tors. theta energy: -40.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -412.190368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.190368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.190368 (E_RNA) where: Base-Base interactions energy: -216.246 where: short stacking energy: -123.359 Base-Backbone interact. energy: -0.600 local terms energy: -195.343804 where: bonds (distance) C4'-P energy: -52.290 bonds (distance) P-C4' energy: -43.369 flat angles C4'-P-C4' energy: -35.836 flat angles P-C4'-P energy: -33.866 tors. eta vs tors. theta energy: -29.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -398.033924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.033924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.033924 (E_RNA) where: Base-Base interactions energy: -241.013 where: short stacking energy: -107.835 Base-Backbone interact. energy: -2.240 local terms energy: -154.780906 where: bonds (distance) C4'-P energy: -43.090 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -41.385 flat angles P-C4'-P energy: -29.269 tors. eta vs tors. theta energy: -15.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -297.662298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.662298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.662298 (E_RNA) where: Base-Base interactions energy: -155.669 where: short stacking energy: -77.809 Base-Backbone interact. energy: 2.604 local terms energy: -144.597994 where: bonds (distance) C4'-P energy: -36.061 bonds (distance) P-C4' energy: -40.359 flat angles C4'-P-C4' energy: -37.221 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -4.469 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: 10, replica: 9 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -267.815179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.815179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.815179 (E_RNA) where: Base-Base interactions energy: -137.475 where: short stacking energy: -79.543 Base-Backbone interact. energy: 1.157 local terms energy: -131.497000 where: bonds (distance) C4'-P energy: -41.717 bonds (distance) P-C4' energy: -43.668 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -3.944 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: 147 Temperature: 0.900000 Total energy: -799.175689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.175689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.175689 (E_RNA) where: Base-Base interactions energy: -535.866 where: short stacking energy: -244.262 Base-Backbone interact. energy: 0.543 local terms energy: -263.852945 where: bonds (distance) C4'-P energy: -49.734 bonds (distance) P-C4' energy: -50.547 flat angles C4'-P-C4' energy: -50.203 flat angles P-C4'-P energy: -40.398 tors. eta vs tors. theta energy: -72.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -761.726889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.726889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.726889 (E_RNA) where: Base-Base interactions energy: -499.653 where: short stacking energy: -243.780 Base-Backbone interact. energy: 1.059 local terms energy: -263.132607 where: bonds (distance) C4'-P energy: -46.518 bonds (distance) P-C4' energy: -51.970 flat angles C4'-P-C4' energy: -55.354 flat angles P-C4'-P energy: -38.808 tors. eta vs tors. theta energy: -70.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -722.727573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.727573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.727573 (E_RNA) where: Base-Base interactions energy: -469.202 where: short stacking energy: -236.982 Base-Backbone interact. energy: -0.308 local terms energy: -253.217011 where: bonds (distance) C4'-P energy: -44.403 bonds (distance) P-C4' energy: -47.283 flat angles C4'-P-C4' energy: -54.520 flat angles P-C4'-P energy: -38.997 tors. eta vs tors. theta energy: -68.013 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: 4, replica: 3 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -661.910972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.910972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.910972 (E_RNA) where: Base-Base interactions energy: -438.090 where: short stacking energy: -200.429 Base-Backbone interact. energy: -1.238 local terms energy: -222.583051 where: bonds (distance) C4'-P energy: -40.502 bonds (distance) P-C4' energy: -42.283 flat angles C4'-P-C4' energy: -55.047 flat angles P-C4'-P energy: -29.892 tors. eta vs tors. theta energy: -54.858 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: 5, replica: 4 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -570.313262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.313262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.313262 (E_RNA) where: Base-Base interactions energy: -357.335 where: short stacking energy: -184.838 Base-Backbone interact. energy: -0.559 local terms energy: -212.419149 where: bonds (distance) C4'-P energy: -37.397 bonds (distance) P-C4' energy: -45.470 flat angles C4'-P-C4' energy: -50.233 flat angles P-C4'-P energy: -32.708 tors. eta vs tors. theta energy: -46.612 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: 6, replica: 6 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -539.287890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.287890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.287890 (E_RNA) where: Base-Base interactions energy: -327.611 where: short stacking energy: -153.742 Base-Backbone interact. energy: 0.245 local terms energy: -211.921738 where: bonds (distance) C4'-P energy: -40.140 bonds (distance) P-C4' energy: -48.846 flat angles C4'-P-C4' energy: -47.209 flat angles P-C4'-P energy: -36.475 tors. eta vs tors. theta energy: -39.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -432.463179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.463179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.463179 (E_RNA) where: Base-Base interactions energy: -247.372 where: short stacking energy: -140.896 Base-Backbone interact. energy: -0.419 local terms energy: -184.672059 where: bonds (distance) C4'-P energy: -38.383 bonds (distance) P-C4' energy: -42.859 flat angles C4'-P-C4' energy: -46.436 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -29.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -293.382694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.382694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.382694 (E_RNA) where: Base-Base interactions energy: -157.869 where: short stacking energy: -87.226 Base-Backbone interact. energy: -1.153 local terms energy: -134.360343 where: bonds (distance) C4'-P energy: -37.115 bonds (distance) P-C4' energy: -33.542 flat angles C4'-P-C4' energy: -44.231 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: 3.571 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: 2 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -367.273232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.273232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.273232 (E_RNA) where: Base-Base interactions energy: -195.955 where: short stacking energy: -121.105 Base-Backbone interact. energy: -0.839 local terms energy: -170.479057 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -46.135 flat angles C4'-P-C4' energy: -48.684 flat angles P-C4'-P energy: -32.897 tors. eta vs tors. theta energy: -23.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -284.884599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.884599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.884599 (E_RNA) where: Base-Base interactions energy: -117.275 where: short stacking energy: -74.293 Base-Backbone interact. energy: -0.730 local terms energy: -166.879730 where: bonds (distance) C4'-P energy: -33.275 bonds (distance) P-C4' energy: -50.330 flat angles C4'-P-C4' energy: -46.764 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -15.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -798.825372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.825372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.825372 (E_RNA) where: Base-Base interactions energy: -538.198 where: short stacking energy: -244.114 Base-Backbone interact. energy: -0.691 local terms energy: -259.935581 where: bonds (distance) C4'-P energy: -44.912 bonds (distance) P-C4' energy: -53.008 flat angles C4'-P-C4' energy: -49.981 flat angles P-C4'-P energy: -41.122 tors. eta vs tors. theta energy: -70.913 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: 2, replica: 7 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -744.377501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.377501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.377501 (E_RNA) where: Base-Base interactions energy: -472.097 where: short stacking energy: -246.688 Base-Backbone interact. energy: 2.586 local terms energy: -274.866535 where: bonds (distance) C4'-P energy: -48.004 bonds (distance) P-C4' energy: -50.386 flat angles C4'-P-C4' energy: -57.284 flat angles P-C4'-P energy: -40.073 tors. eta vs tors. theta energy: -79.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -690.648217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.648217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.648217 (E_RNA) where: Base-Base interactions energy: -460.319 where: short stacking energy: -214.527 Base-Backbone interact. energy: 2.932 local terms energy: -233.261843 where: bonds (distance) C4'-P energy: -41.593 bonds (distance) P-C4' energy: -50.955 flat angles C4'-P-C4' energy: -47.356 flat angles P-C4'-P energy: -29.190 tors. eta vs tors. theta energy: -64.168 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: 3 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -683.797756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.797756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.797756 (E_RNA) where: Base-Base interactions energy: -456.514 where: short stacking energy: -201.573 Base-Backbone interact. energy: -0.878 local terms energy: -226.406421 where: bonds (distance) C4'-P energy: -41.722 bonds (distance) P-C4' energy: -55.563 flat angles C4'-P-C4' energy: -48.664 flat angles P-C4'-P energy: -27.573 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: 5, replica: 6 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -536.871398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.871398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.871398 (E_RNA) where: Base-Base interactions energy: -341.832 where: short stacking energy: -158.108 Base-Backbone interact. energy: -1.915 local terms energy: -193.124712 where: bonds (distance) C4'-P energy: -46.559 bonds (distance) P-C4' energy: -42.030 flat angles C4'-P-C4' energy: -44.035 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -39.712 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: 4 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -507.449547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.449547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.449547 (E_RNA) where: Base-Base interactions energy: -316.771 where: short stacking energy: -146.267 Base-Backbone interact. energy: -0.035 local terms energy: -190.643833 where: bonds (distance) C4'-P energy: -34.024 bonds (distance) P-C4' energy: -42.389 flat angles C4'-P-C4' energy: -45.506 flat angles P-C4'-P energy: -29.283 tors. eta vs tors. theta energy: -39.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -416.699010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.699010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.699010 (E_RNA) where: Base-Base interactions energy: -240.271 where: short stacking energy: -127.969 Base-Backbone interact. energy: -0.423 local terms energy: -176.004857 where: bonds (distance) C4'-P energy: -40.887 bonds (distance) P-C4' energy: -44.659 flat angles C4'-P-C4' energy: -41.920 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -21.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -283.451885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.451885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.451885 (E_RNA) where: Base-Base interactions energy: -138.589 where: short stacking energy: -77.341 Base-Backbone interact. energy: -1.037 local terms energy: -143.825475 where: bonds (distance) C4'-P energy: -36.724 bonds (distance) P-C4' energy: -48.009 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -31.380 tors. eta vs tors. theta energy: 0.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -355.594957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.594957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.594957 (E_RNA) where: Base-Base interactions energy: -187.370 where: short stacking energy: -98.420 Base-Backbone interact. energy: -1.242 local terms energy: -166.983041 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -56.529 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -30.690 tors. eta vs tors. theta energy: -19.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -271.483436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.483436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.483436 (E_RNA) where: Base-Base interactions energy: -134.228 where: short stacking energy: -72.497 Base-Backbone interact. energy: -0.883 local terms energy: -136.372343 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -32.713 flat angles C4'-P-C4' energy: -39.197 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -11.437 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: 10 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -809.260208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.260208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.260208 (E_RNA) where: Base-Base interactions energy: -523.266 where: short stacking energy: -243.706 Base-Backbone interact. energy: -0.991 local terms energy: -285.003272 where: bonds (distance) C4'-P energy: -53.876 bonds (distance) P-C4' energy: -54.103 flat angles C4'-P-C4' energy: -61.287 flat angles P-C4'-P energy: -42.484 tors. eta vs tors. theta energy: -73.254 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: 149 Temperature: 0.950000 Total energy: -770.684114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.684114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.684114 (E_RNA) where: Base-Base interactions energy: -508.808 where: short stacking energy: -256.094 Base-Backbone interact. energy: -0.301 local terms energy: -261.575082 where: bonds (distance) C4'-P energy: -42.238 bonds (distance) P-C4' energy: -48.781 flat angles C4'-P-C4' energy: -57.266 flat angles P-C4'-P energy: -36.098 tors. eta vs tors. theta energy: -77.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -661.887766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.887766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.887766 (E_RNA) where: Base-Base interactions energy: -423.502 where: short stacking energy: -218.878 Base-Backbone interact. energy: 2.038 local terms energy: -240.423473 where: bonds (distance) C4'-P energy: -41.267 bonds (distance) P-C4' energy: -45.132 flat angles C4'-P-C4' energy: -52.130 flat angles P-C4'-P energy: -40.025 tors. eta vs tors. theta energy: -61.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -659.924513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.924513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.924513 (E_RNA) where: Base-Base interactions energy: -451.346 where: short stacking energy: -196.991 Base-Backbone interact. energy: 6.120 local terms energy: -214.698709 where: bonds (distance) C4'-P energy: -41.895 bonds (distance) P-C4' energy: -46.435 flat angles C4'-P-C4' energy: -46.377 flat angles P-C4'-P energy: -31.913 tors. eta vs tors. theta energy: -48.078 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: 6 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -529.234362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.234362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.234362 (E_RNA) where: Base-Base interactions energy: -318.627 where: short stacking energy: -160.341 Base-Backbone interact. energy: -0.524 local terms energy: -210.083392 where: bonds (distance) C4'-P energy: -46.870 bonds (distance) P-C4' energy: -46.367 flat angles C4'-P-C4' energy: -44.138 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: -46.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -530.716988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.716988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.716988 (E_RNA) where: Base-Base interactions energy: -332.820 where: short stacking energy: -139.174 Base-Backbone interact. energy: -1.081 local terms energy: -196.816604 where: bonds (distance) C4'-P energy: -43.835 bonds (distance) P-C4' energy: -47.083 flat angles C4'-P-C4' energy: -47.265 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -30.224 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: 1 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -441.735037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.735037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.735037 (E_RNA) where: Base-Base interactions energy: -256.593 where: short stacking energy: -142.980 Base-Backbone interact. energy: 1.481 local terms energy: -186.623016 where: bonds (distance) C4'-P energy: -40.050 bonds (distance) P-C4' energy: -37.598 flat angles C4'-P-C4' energy: -43.540 flat angles P-C4'-P energy: -28.237 tors. eta vs tors. theta energy: -37.198 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: 8, replica: 2 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -388.200723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.200723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.200723 (E_RNA) where: Base-Base interactions energy: -220.189 where: short stacking energy: -116.666 Base-Backbone interact. energy: 1.533 local terms energy: -169.544568 where: bonds (distance) C4'-P energy: -42.166 bonds (distance) P-C4' energy: -49.866 flat angles C4'-P-C4' energy: -44.467 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -9.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -278.836739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.836739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.836739 (E_RNA) where: Base-Base interactions energy: -145.106 where: short stacking energy: -66.224 Base-Backbone interact. energy: -1.451 local terms energy: -132.280635 where: bonds (distance) C4'-P energy: -37.894 bonds (distance) P-C4' energy: -33.554 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -28.342 tors. eta vs tors. theta energy: 1.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -290.430700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.430700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.430700 (E_RNA) where: Base-Base interactions energy: -139.115 where: short stacking energy: -70.195 Base-Backbone interact. energy: 0.541 local terms energy: -151.855816 where: bonds (distance) C4'-P energy: -46.209 bonds (distance) P-C4' energy: -39.720 flat angles C4'-P-C4' energy: -44.931 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: 1.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -805.071289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.071289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.071289 (E_RNA) where: Base-Base interactions energy: -556.951 where: short stacking energy: -249.896 Base-Backbone interact. energy: -1.196 local terms energy: -246.924218 where: bonds (distance) C4'-P energy: -47.009 bonds (distance) P-C4' energy: -45.321 flat angles C4'-P-C4' energy: -56.147 flat angles P-C4'-P energy: -30.182 tors. eta vs tors. theta energy: -68.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -768.659490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.659490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.659490 (E_RNA) where: Base-Base interactions energy: -499.701 where: short stacking energy: -245.944 Base-Backbone interact. energy: -0.756 local terms energy: -268.202800 where: bonds (distance) C4'-P energy: -47.937 bonds (distance) P-C4' energy: -53.097 flat angles C4'-P-C4' energy: -55.386 flat angles P-C4'-P energy: -42.463 tors. eta vs tors. theta energy: -69.321 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: 8 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -691.844779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.844779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.844779 (E_RNA) where: Base-Base interactions energy: -450.702 where: short stacking energy: -233.885 Base-Backbone interact. energy: -0.938 local terms energy: -240.204507 where: bonds (distance) C4'-P energy: -49.790 bonds (distance) P-C4' energy: -40.448 flat angles C4'-P-C4' energy: -54.564 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -68.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -639.918092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.918092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.918092 (E_RNA) where: Base-Base interactions energy: -432.449 where: short stacking energy: -190.473 Base-Backbone interact. energy: -0.331 local terms energy: -207.137325 where: bonds (distance) C4'-P energy: -44.446 bonds (distance) P-C4' energy: -43.241 flat angles C4'-P-C4' energy: -44.191 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -51.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -515.642574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.642574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.642574 (E_RNA) where: Base-Base interactions energy: -319.722 where: short stacking energy: -154.127 Base-Backbone interact. energy: 3.186 local terms energy: -199.106413 where: bonds (distance) C4'-P energy: -46.478 bonds (distance) P-C4' energy: -53.857 flat angles C4'-P-C4' energy: -42.033 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -30.582 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: 6 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -545.904396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.904396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.904396 (E_RNA) where: Base-Base interactions energy: -332.301 where: short stacking energy: -164.332 Base-Backbone interact. energy: -0.701 local terms energy: -212.901877 where: bonds (distance) C4'-P energy: -48.484 bonds (distance) P-C4' energy: -39.843 flat angles C4'-P-C4' energy: -46.647 flat angles P-C4'-P energy: -32.685 tors. eta vs tors. theta energy: -45.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -461.066471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.066471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.066471 (E_RNA) where: Base-Base interactions energy: -283.287 where: short stacking energy: -131.614 Base-Backbone interact. energy: -1.458 local terms energy: -176.321680 where: bonds (distance) C4'-P energy: -39.261 bonds (distance) P-C4' energy: -40.875 flat angles C4'-P-C4' energy: -36.767 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -32.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -401.648317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.648317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.648317 (E_RNA) where: Base-Base interactions energy: -213.098 where: short stacking energy: -125.848 Base-Backbone interact. energy: -0.516 local terms energy: -188.034183 where: bonds (distance) C4'-P energy: -43.541 bonds (distance) P-C4' energy: -37.847 flat angles C4'-P-C4' energy: -45.934 flat angles P-C4'-P energy: -30.095 tors. eta vs tors. theta energy: -30.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -292.002958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.002958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.002958 (E_RNA) where: Base-Base interactions energy: -143.133 where: short stacking energy: -100.665 Base-Backbone interact. energy: -0.321 local terms energy: -148.549256 where: bonds (distance) C4'-P energy: -42.648 bonds (distance) P-C4' energy: -40.370 flat angles C4'-P-C4' energy: -47.393 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -0.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -287.618551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.618551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.618551 (E_RNA) where: Base-Base interactions energy: -137.471 where: short stacking energy: -85.626 Base-Backbone interact. energy: -0.927 local terms energy: -149.221240 where: bonds (distance) C4'-P energy: -46.113 bonds (distance) P-C4' energy: -42.201 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -31.651 tors. eta vs tors. theta energy: 1.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -799.496947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.496947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.496947 (E_RNA) where: Base-Base interactions energy: -541.236 where: short stacking energy: -238.179 Base-Backbone interact. energy: -1.185 local terms energy: -257.076796 where: bonds (distance) C4'-P energy: -50.874 bonds (distance) P-C4' energy: -50.814 flat angles C4'-P-C4' energy: -53.951 flat angles P-C4'-P energy: -33.754 tors. eta vs tors. theta energy: -67.684 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: 2, replica: 7 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -789.007365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.007365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.007365 (E_RNA) where: Base-Base interactions energy: -522.043 where: short stacking energy: -252.260 Base-Backbone interact. energy: -0.418 local terms energy: -266.545726 where: bonds (distance) C4'-P energy: -43.531 bonds (distance) P-C4' energy: -46.457 flat angles C4'-P-C4' energy: -60.573 flat angles P-C4'-P energy: -38.563 tors. eta vs tors. theta energy: -77.421 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: 3, replica: 8 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -704.737016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.737016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.737016 (E_RNA) where: Base-Base interactions energy: -454.928 where: short stacking energy: -225.078 Base-Backbone interact. energy: -0.596 local terms energy: -249.212956 where: bonds (distance) C4'-P energy: -52.758 bonds (distance) P-C4' energy: -44.818 flat angles C4'-P-C4' energy: -50.507 flat angles P-C4'-P energy: -34.067 tors. eta vs tors. theta energy: -67.063 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: 3 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -648.134714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.134714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.134714 (E_RNA) where: Base-Base interactions energy: -427.861 where: short stacking energy: -191.090 Base-Backbone interact. energy: -1.288 local terms energy: -218.986148 where: bonds (distance) C4'-P energy: -45.814 bonds (distance) P-C4' energy: -49.821 flat angles C4'-P-C4' energy: -44.450 flat angles P-C4'-P energy: -25.869 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: 5, replica: 4 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -552.724542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.724542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.724542 (E_RNA) where: Base-Base interactions energy: -347.427 where: short stacking energy: -171.453 Base-Backbone interact. energy: -1.410 local terms energy: -203.887394 where: bonds (distance) C4'-P energy: -52.302 bonds (distance) P-C4' energy: -47.103 flat angles C4'-P-C4' energy: -42.993 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -43.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -476.540919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.540919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.540919 (E_RNA) where: Base-Base interactions energy: -308.131 where: short stacking energy: -142.784 Base-Backbone interact. energy: 2.138 local terms energy: -170.547823 where: bonds (distance) C4'-P energy: -29.052 bonds (distance) P-C4' energy: -50.576 flat angles C4'-P-C4' energy: -48.980 flat angles P-C4'-P energy: -12.622 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: 7, replica: 6 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -507.395334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.395334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.395334 (E_RNA) where: Base-Base interactions energy: -304.080 where: short stacking energy: -157.266 Base-Backbone interact. energy: -1.929 local terms energy: -201.385765 where: bonds (distance) C4'-P energy: -37.351 bonds (distance) P-C4' energy: -53.140 flat angles C4'-P-C4' energy: -49.116 flat angles P-C4'-P energy: -34.517 tors. eta vs tors. theta energy: -27.262 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: 151 Temperature: 1.250000 Total energy: -405.531494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.531494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.531494 (E_RNA) where: Base-Base interactions energy: -228.158 where: short stacking energy: -128.476 Base-Backbone interact. energy: 2.056 local terms energy: -179.429790 where: bonds (distance) C4'-P energy: -34.253 bonds (distance) P-C4' energy: -49.121 flat angles C4'-P-C4' energy: -46.919 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -24.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -293.103524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.103524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.103524 (E_RNA) where: Base-Base interactions energy: -159.148 where: short stacking energy: -100.941 Base-Backbone interact. energy: 0.125 local terms energy: -134.080643 where: bonds (distance) C4'-P energy: -43.476 bonds (distance) P-C4' energy: -47.697 flat angles C4'-P-C4' energy: -22.201 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -3.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -274.088961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.088961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.088961 (E_RNA) where: Base-Base interactions energy: -124.877 where: short stacking energy: -69.444 Base-Backbone interact. energy: 1.138 local terms energy: -150.350288 where: bonds (distance) C4'-P energy: -47.548 bonds (distance) P-C4' energy: -43.316 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -30.632 tors. eta vs tors. theta energy: 2.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -796.610583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.610583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.610583 (E_RNA) where: Base-Base interactions energy: -536.970 where: short stacking energy: -246.339 Base-Backbone interact. energy: -0.954 local terms energy: -258.686556 where: bonds (distance) C4'-P energy: -48.484 bonds (distance) P-C4' energy: -50.800 flat angles C4'-P-C4' energy: -54.377 flat angles P-C4'-P energy: -33.624 tors. eta vs tors. theta energy: -71.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -778.480730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.480730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.480730 (E_RNA) where: Base-Base interactions energy: -523.131 where: short stacking energy: -249.936 Base-Backbone interact. energy: -0.751 local terms energy: -254.598537 where: bonds (distance) C4'-P energy: -48.946 bonds (distance) P-C4' energy: -46.255 flat angles C4'-P-C4' energy: -47.413 flat angles P-C4'-P energy: -36.072 tors. eta vs tors. theta energy: -75.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -721.637864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.637864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.637864 (E_RNA) where: Base-Base interactions energy: -467.136 where: short stacking energy: -237.912 Base-Backbone interact. energy: -0.600 local terms energy: -253.902430 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -46.055 flat angles C4'-P-C4' energy: -53.454 flat angles P-C4'-P energy: -43.029 tors. eta vs tors. theta energy: -71.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -670.088852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.088852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.088852 (E_RNA) where: Base-Base interactions energy: -443.910 where: short stacking energy: -201.909 Base-Backbone interact. energy: -0.015 local terms energy: -226.164400 where: bonds (distance) C4'-P energy: -38.888 bonds (distance) P-C4' energy: -45.096 flat angles C4'-P-C4' energy: -53.955 flat angles P-C4'-P energy: -34.730 tors. eta vs tors. theta energy: -53.495 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: 4 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -571.801152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.801152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.801152 (E_RNA) where: Base-Base interactions energy: -370.966 where: short stacking energy: -167.017 Base-Backbone interact. energy: -2.704 local terms energy: -198.130778 where: bonds (distance) C4'-P energy: -53.350 bonds (distance) P-C4' energy: -44.711 flat angles C4'-P-C4' energy: -36.008 flat angles P-C4'-P energy: -27.412 tors. eta vs tors. theta energy: -36.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -508.848886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.848886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.848886 (E_RNA) where: Base-Base interactions energy: -327.442 where: short stacking energy: -171.669 Base-Backbone interact. energy: -1.473 local terms energy: -179.933671 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -35.844 flat angles C4'-P-C4' energy: -44.583 flat angles P-C4'-P energy: -36.535 tors. eta vs tors. theta energy: -38.994 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: 6 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -472.885108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.885108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.885108 (E_RNA) where: Base-Base interactions energy: -264.929 where: short stacking energy: -133.008 Base-Backbone interact. energy: 1.370 local terms energy: -209.325845 where: bonds (distance) C4'-P energy: -52.677 bonds (distance) P-C4' energy: -47.891 flat angles C4'-P-C4' energy: -44.023 flat angles P-C4'-P energy: -35.155 tors. eta vs tors. theta energy: -29.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -433.695934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.695934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.695934 (E_RNA) where: Base-Base interactions energy: -248.581 where: short stacking energy: -123.284 Base-Backbone interact. energy: 2.184 local terms energy: -187.298781 where: bonds (distance) C4'-P energy: -39.575 bonds (distance) P-C4' energy: -40.324 flat angles C4'-P-C4' energy: -51.359 flat angles P-C4'-P energy: -30.611 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: 9, replica: 9 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -327.106495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.106495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.106495 (E_RNA) where: Base-Base interactions energy: -165.700 where: short stacking energy: -94.260 Base-Backbone interact. energy: -0.172 local terms energy: -161.234331 where: bonds (distance) C4'-P energy: -38.037 bonds (distance) P-C4' energy: -47.068 flat angles C4'-P-C4' energy: -39.545 flat angles P-C4'-P energy: -25.031 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: 10, replica: 5 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -281.317248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.317248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.317248 (E_RNA) where: Base-Base interactions energy: -129.356 where: short stacking energy: -85.602 Base-Backbone interact. energy: -0.760 local terms energy: -151.200795 where: bonds (distance) C4'-P energy: -43.091 bonds (distance) P-C4' energy: -42.694 flat angles C4'-P-C4' energy: -45.971 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -5.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -776.148428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.148428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.148428 (E_RNA) where: Base-Base interactions energy: -506.510 where: short stacking energy: -218.446 Base-Backbone interact. energy: 0.009 local terms energy: -269.647602 where: bonds (distance) C4'-P energy: -49.733 bonds (distance) P-C4' energy: -51.705 flat angles C4'-P-C4' energy: -52.686 flat angles P-C4'-P energy: -40.124 tors. eta vs tors. theta energy: -75.400 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: 2, replica: 7 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -775.489399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.489399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.489399 (E_RNA) where: Base-Base interactions energy: -506.617 where: short stacking energy: -237.461 Base-Backbone interact. energy: -0.662 local terms energy: -268.210070 where: bonds (distance) C4'-P energy: -51.030 bonds (distance) P-C4' energy: -52.517 flat angles C4'-P-C4' energy: -55.821 flat angles P-C4'-P energy: -36.300 tors. eta vs tors. theta energy: -72.542 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: 3, replica: 8 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -708.270240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.270240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.270240 (E_RNA) where: Base-Base interactions energy: -474.263 where: short stacking energy: -234.031 Base-Backbone interact. energy: 0.197 local terms energy: -234.204214 where: bonds (distance) C4'-P energy: -43.466 bonds (distance) P-C4' energy: -41.328 flat angles C4'-P-C4' energy: -48.476 flat angles P-C4'-P energy: -37.347 tors. eta vs tors. theta energy: -63.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -649.640971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.640971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.640971 (E_RNA) where: Base-Base interactions energy: -426.482 where: short stacking energy: -208.090 Base-Backbone interact. energy: -3.281 local terms energy: -219.877703 where: bonds (distance) C4'-P energy: -45.282 bonds (distance) P-C4' energy: -40.381 flat angles C4'-P-C4' energy: -51.593 flat angles P-C4'-P energy: -29.340 tors. eta vs tors. theta energy: -53.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -557.068308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.068308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.068308 (E_RNA) where: Base-Base interactions energy: -362.196 where: short stacking energy: -167.429 Base-Backbone interact. energy: -0.728 local terms energy: -194.143515 where: bonds (distance) C4'-P energy: -38.167 bonds (distance) P-C4' energy: -40.092 flat angles C4'-P-C4' energy: -46.492 flat angles P-C4'-P energy: -34.579 tors. eta vs tors. theta energy: -34.812 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: 6, replica: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -500.832376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.832376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.832376 (E_RNA) where: Base-Base interactions energy: -325.665 where: short stacking energy: -163.602 Base-Backbone interact. energy: -2.389 local terms energy: -172.778389 where: bonds (distance) C4'-P energy: -36.566 bonds (distance) P-C4' energy: -42.122 flat angles C4'-P-C4' energy: -38.234 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -33.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -475.847617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.847617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.847617 (E_RNA) where: Base-Base interactions energy: -281.678 where: short stacking energy: -144.727 Base-Backbone interact. energy: 0.992 local terms energy: -195.162151 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -51.257 flat angles C4'-P-C4' energy: -48.824 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -38.910 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: 2 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -366.980244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.980244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.980244 (E_RNA) where: Base-Base interactions energy: -193.632 where: short stacking energy: -113.311 Base-Backbone interact. energy: -1.464 local terms energy: -171.883821 where: bonds (distance) C4'-P energy: -43.183 bonds (distance) P-C4' energy: -47.123 flat angles C4'-P-C4' energy: -37.192 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -23.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -293.188696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.188696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.188696 (E_RNA) where: Base-Base interactions energy: -138.725 where: short stacking energy: -94.982 Base-Backbone interact. energy: 0.361 local terms energy: -154.824460 where: bonds (distance) C4'-P energy: -36.182 bonds (distance) P-C4' energy: -48.501 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -12.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -272.128631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.128631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.128631 (E_RNA) where: Base-Base interactions energy: -127.892 where: short stacking energy: -73.448 Base-Backbone interact. energy: 1.409 local terms energy: -145.645648 where: bonds (distance) C4'-P energy: -40.890 bonds (distance) P-C4' energy: -44.890 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -34.930 tors. eta vs tors. theta energy: 6.965 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: 10 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -790.869018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.869018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.869018 (E_RNA) where: Base-Base interactions energy: -520.481 where: short stacking energy: -230.306 Base-Backbone interact. energy: -0.827 local terms energy: -269.560169 where: bonds (distance) C4'-P energy: -43.066 bonds (distance) P-C4' energy: -54.901 flat angles C4'-P-C4' energy: -57.990 flat angles P-C4'-P energy: -40.036 tors. eta vs tors. theta energy: -73.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -751.971169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.971169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.971169 (E_RNA) where: Base-Base interactions energy: -486.045 where: short stacking energy: -226.414 Base-Backbone interact. energy: -0.550 local terms energy: -265.376236 where: bonds (distance) C4'-P energy: -50.940 bonds (distance) P-C4' energy: -56.454 flat angles C4'-P-C4' energy: -55.864 flat angles P-C4'-P energy: -32.409 tors. eta vs tors. theta energy: -69.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -693.737319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.737319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.737319 (E_RNA) where: Base-Base interactions energy: -460.735 where: short stacking energy: -214.552 Base-Backbone interact. energy: -1.740 local terms energy: -231.262230 where: bonds (distance) C4'-P energy: -47.136 bonds (distance) P-C4' energy: -43.691 flat angles C4'-P-C4' energy: -49.318 flat angles P-C4'-P energy: -31.375 tors. eta vs tors. theta energy: -59.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -703.524018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.524018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.524018 (E_RNA) where: Base-Base interactions energy: -469.836 where: short stacking energy: -224.956 Base-Backbone interact. energy: -3.030 local terms energy: -230.658132 where: bonds (distance) C4'-P energy: -51.825 bonds (distance) P-C4' energy: -34.817 flat angles C4'-P-C4' energy: -40.726 flat angles P-C4'-P energy: -30.274 tors. eta vs tors. theta energy: -73.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -547.639741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.639741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.639741 (E_RNA) where: Base-Base interactions energy: -355.277 where: short stacking energy: -174.514 Base-Backbone interact. energy: -0.067 local terms energy: -192.296035 where: bonds (distance) C4'-P energy: -38.279 bonds (distance) P-C4' energy: -46.096 flat angles C4'-P-C4' energy: -35.895 flat angles P-C4'-P energy: -28.306 tors. eta vs tors. theta energy: -43.720 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: 1 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -480.412295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.412295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.412295 (E_RNA) where: Base-Base interactions energy: -285.496 where: short stacking energy: -147.687 Base-Backbone interact. energy: 0.112 local terms energy: -195.028885 where: bonds (distance) C4'-P energy: -44.922 bonds (distance) P-C4' energy: -55.156 flat angles C4'-P-C4' energy: -43.824 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -25.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -495.034084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.034084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.034084 (E_RNA) where: Base-Base interactions energy: -309.482 where: short stacking energy: -144.060 Base-Backbone interact. energy: 1.316 local terms energy: -186.867727 where: bonds (distance) C4'-P energy: -31.225 bonds (distance) P-C4' energy: -45.202 flat angles C4'-P-C4' energy: -44.311 flat angles P-C4'-P energy: -30.233 tors. eta vs tors. theta energy: -35.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -378.999434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.999434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.999434 (E_RNA) where: Base-Base interactions energy: -203.217 where: short stacking energy: -115.971 Base-Backbone interact. energy: -0.353 local terms energy: -175.429191 where: bonds (distance) C4'-P energy: -32.584 bonds (distance) P-C4' energy: -47.305 flat angles C4'-P-C4' energy: -42.792 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -28.011 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: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -286.478980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.478980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.478980 (E_RNA) where: Base-Base interactions energy: -132.403 where: short stacking energy: -88.708 Base-Backbone interact. energy: 1.992 local terms energy: -156.068064 where: bonds (distance) C4'-P energy: -50.382 bonds (distance) P-C4' energy: -36.421 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -28.748 tors. eta vs tors. theta energy: -8.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -219.514782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.514782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.514782 (E_RNA) where: Base-Base interactions energy: -80.565 where: short stacking energy: -76.338 Base-Backbone interact. energy: -1.205 local terms energy: -137.744647 where: bonds (distance) C4'-P energy: -40.518 bonds (distance) P-C4' energy: -47.389 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -2.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -791.067029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.067029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.067029 (E_RNA) where: Base-Base interactions energy: -525.850 where: short stacking energy: -255.860 Base-Backbone interact. energy: -1.134 local terms energy: -264.083440 where: bonds (distance) C4'-P energy: -50.510 bonds (distance) P-C4' energy: -46.844 flat angles C4'-P-C4' energy: -58.780 flat angles P-C4'-P energy: -32.708 tors. eta vs tors. theta energy: -75.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -747.064493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.064493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.064493 (E_RNA) where: Base-Base interactions energy: -500.139 where: short stacking energy: -230.518 Base-Backbone interact. energy: -1.148 local terms energy: -245.777722 where: bonds (distance) C4'-P energy: -39.447 bonds (distance) P-C4' energy: -46.751 flat angles C4'-P-C4' energy: -55.422 flat angles P-C4'-P energy: -37.647 tors. eta vs tors. theta energy: -66.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -703.741324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.741324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.741324 (E_RNA) where: Base-Base interactions energy: -468.854 where: short stacking energy: -230.301 Base-Backbone interact. energy: -4.162 local terms energy: -230.725695 where: bonds (distance) C4'-P energy: -42.672 bonds (distance) P-C4' energy: -51.736 flat angles C4'-P-C4' energy: -44.178 flat angles P-C4'-P energy: -36.761 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: 4, replica: 8 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -699.223436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.223436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.223436 (E_RNA) where: Base-Base interactions energy: -451.362 where: short stacking energy: -224.677 Base-Backbone interact. energy: -0.889 local terms energy: -246.972035 where: bonds (distance) C4'-P energy: -54.611 bonds (distance) P-C4' energy: -48.094 flat angles C4'-P-C4' energy: -49.147 flat angles P-C4'-P energy: -32.821 tors. eta vs tors. theta energy: -62.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -561.155355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.155355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.155355 (E_RNA) where: Base-Base interactions energy: -355.455 where: short stacking energy: -173.156 Base-Backbone interact. energy: -0.840 local terms energy: -204.861197 where: bonds (distance) C4'-P energy: -46.315 bonds (distance) P-C4' energy: -38.212 flat angles C4'-P-C4' energy: -43.748 flat angles P-C4'-P energy: -35.845 tors. eta vs tors. theta energy: -40.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -527.418099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.418099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.418099 (E_RNA) where: Base-Base interactions energy: -320.628 where: short stacking energy: -172.140 Base-Backbone interact. energy: -0.966 local terms energy: -205.824081 where: bonds (distance) C4'-P energy: -46.166 bonds (distance) P-C4' energy: -48.386 flat angles C4'-P-C4' energy: -47.509 flat angles P-C4'-P energy: -29.295 tors. eta vs tors. theta energy: -34.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -485.060376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.060376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.060376 (E_RNA) where: Base-Base interactions energy: -294.463 where: short stacking energy: -162.584 Base-Backbone interact. energy: -0.769 local terms energy: -189.828996 where: bonds (distance) C4'-P energy: -37.487 bonds (distance) P-C4' energy: -51.116 flat angles C4'-P-C4' energy: -47.529 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -35.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -399.996653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.996653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.996653 (E_RNA) where: Base-Base interactions energy: -228.922 where: short stacking energy: -122.747 Base-Backbone interact. energy: -0.590 local terms energy: -170.484178 where: bonds (distance) C4'-P energy: -50.620 bonds (distance) P-C4' energy: -47.189 flat angles C4'-P-C4' energy: -35.273 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -18.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -291.074390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.074390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.074390 (E_RNA) where: Base-Base interactions energy: -154.206 where: short stacking energy: -96.185 Base-Backbone interact. energy: -0.947 local terms energy: -135.921508 where: bonds (distance) C4'-P energy: -40.146 bonds (distance) P-C4' energy: -33.784 flat angles C4'-P-C4' energy: -37.304 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -5.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -206.386889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.386889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.386889 (E_RNA) where: Base-Base interactions energy: -54.517 where: short stacking energy: -40.650 Base-Backbone interact. energy: -1.427 local terms energy: -150.442621 where: bonds (distance) C4'-P energy: -48.275 bonds (distance) P-C4' energy: -44.091 flat angles C4'-P-C4' energy: -39.718 flat angles P-C4'-P energy: -29.731 tors. eta vs tors. theta energy: 11.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -796.577778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.577778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.577778 (E_RNA) where: Base-Base interactions energy: -528.098 where: short stacking energy: -248.303 Base-Backbone interact. energy: -1.111 local terms energy: -267.368314 where: bonds (distance) C4'-P energy: -48.082 bonds (distance) P-C4' energy: -47.032 flat angles C4'-P-C4' energy: -58.034 flat angles P-C4'-P energy: -37.980 tors. eta vs tors. theta energy: -76.240 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: 2, replica: 7 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -754.427766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.427766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.427766 (E_RNA) where: Base-Base interactions energy: -500.966 where: short stacking energy: -234.865 Base-Backbone interact. energy: -1.680 local terms energy: -251.782456 where: bonds (distance) C4'-P energy: -52.208 bonds (distance) P-C4' energy: -49.193 flat angles C4'-P-C4' energy: -49.052 flat angles P-C4'-P energy: -34.447 tors. eta vs tors. theta energy: -66.882 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: 3 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -692.604615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.604615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.604615 (E_RNA) where: Base-Base interactions energy: -467.874 where: short stacking energy: -211.151 Base-Backbone interact. energy: -2.683 local terms energy: -222.047645 where: bonds (distance) C4'-P energy: -47.393 bonds (distance) P-C4' energy: -45.259 flat angles C4'-P-C4' energy: -47.435 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -54.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -677.783577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.783577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.783577 (E_RNA) where: Base-Base interactions energy: -425.857 where: short stacking energy: -212.858 Base-Backbone interact. energy: -0.176 local terms energy: -251.750919 where: bonds (distance) C4'-P energy: -46.811 bonds (distance) P-C4' energy: -51.447 flat angles C4'-P-C4' energy: -56.938 flat angles P-C4'-P energy: -35.426 tors. eta vs tors. theta energy: -61.129 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: 6 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -535.644674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.644674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.644674 (E_RNA) where: Base-Base interactions energy: -328.887 where: short stacking energy: -172.316 Base-Backbone interact. energy: -1.814 local terms energy: -204.943563 where: bonds (distance) C4'-P energy: -44.723 bonds (distance) P-C4' energy: -45.773 flat angles C4'-P-C4' energy: -43.164 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -45.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -534.992816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.992816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.992816 (E_RNA) where: Base-Base interactions energy: -325.366 where: short stacking energy: -155.589 Base-Backbone interact. energy: -0.800 local terms energy: -208.826361 where: bonds (distance) C4'-P energy: -38.119 bonds (distance) P-C4' energy: -46.393 flat angles C4'-P-C4' energy: -52.666 flat angles P-C4'-P energy: -31.094 tors. eta vs tors. theta energy: -40.555 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: 1 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -486.974936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.974936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.974936 (E_RNA) where: Base-Base interactions energy: -298.428 where: short stacking energy: -138.229 Base-Backbone interact. energy: -1.177 local terms energy: -187.369596 where: bonds (distance) C4'-P energy: -40.908 bonds (distance) P-C4' energy: -41.510 flat angles C4'-P-C4' energy: -44.032 flat angles P-C4'-P energy: -32.185 tors. eta vs tors. theta energy: -28.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -409.551891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.551891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.551891 (E_RNA) where: Base-Base interactions energy: -217.103 where: short stacking energy: -119.303 Base-Backbone interact. energy: -0.213 local terms energy: -192.236132 where: bonds (distance) C4'-P energy: -46.693 bonds (distance) P-C4' energy: -54.662 flat angles C4'-P-C4' energy: -38.377 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -28.338 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: 9 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -292.053621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.053621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.053621 (E_RNA) where: Base-Base interactions energy: -151.932 where: short stacking energy: -91.754 Base-Backbone interact. energy: 1.497 local terms energy: -141.618551 where: bonds (distance) C4'-P energy: -31.097 bonds (distance) P-C4' energy: -52.563 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -4.584 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: 5 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -235.362141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.362141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.362141 (E_RNA) where: Base-Base interactions energy: -98.854 where: short stacking energy: -83.793 Base-Backbone interact. energy: -0.676 local terms energy: -135.832147 where: bonds (distance) C4'-P energy: -39.457 bonds (distance) P-C4' energy: -37.376 flat angles C4'-P-C4' energy: -35.340 flat angles P-C4'-P energy: -15.108 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: 1, replica: 10 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -796.182237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.182237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.182237 (E_RNA) where: Base-Base interactions energy: -531.287 where: short stacking energy: -242.618 Base-Backbone interact. energy: -1.173 local terms energy: -263.721491 where: bonds (distance) C4'-P energy: -51.499 bonds (distance) P-C4' energy: -50.411 flat angles C4'-P-C4' energy: -56.796 flat angles P-C4'-P energy: -34.799 tors. eta vs tors. theta energy: -70.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -756.744944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.744944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.744944 (E_RNA) where: Base-Base interactions energy: -505.518 where: short stacking energy: -228.125 Base-Backbone interact. energy: -1.132 local terms energy: -250.094972 where: bonds (distance) C4'-P energy: -43.081 bonds (distance) P-C4' energy: -44.887 flat angles C4'-P-C4' energy: -55.855 flat angles P-C4'-P energy: -36.781 tors. eta vs tors. theta energy: -69.492 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: 3 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -690.271322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.271322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.271322 (E_RNA) where: Base-Base interactions energy: -472.516 where: short stacking energy: -205.962 Base-Backbone interact. energy: -1.402 local terms energy: -216.352904 where: bonds (distance) C4'-P energy: -46.273 bonds (distance) P-C4' energy: -39.573 flat angles C4'-P-C4' energy: -51.872 flat angles P-C4'-P energy: -29.107 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: 4, replica: 8 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -677.063571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.063571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.063571 (E_RNA) where: Base-Base interactions energy: -438.968 where: short stacking energy: -215.605 Base-Backbone interact. energy: -0.553 local terms energy: -237.542649 where: bonds (distance) C4'-P energy: -40.385 bonds (distance) P-C4' energy: -45.628 flat angles C4'-P-C4' energy: -56.276 flat angles P-C4'-P energy: -30.747 tors. eta vs tors. theta energy: -64.505 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: 6 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -550.044504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.044504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.044504 (E_RNA) where: Base-Base interactions energy: -340.872 where: short stacking energy: -166.549 Base-Backbone interact. energy: -1.010 local terms energy: -208.162241 where: bonds (distance) C4'-P energy: -38.762 bonds (distance) P-C4' energy: -46.651 flat angles C4'-P-C4' energy: -52.837 flat angles P-C4'-P energy: -29.290 tors. eta vs tors. theta energy: -40.622 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: 4 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -513.499878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.499878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.499878 (E_RNA) where: Base-Base interactions energy: -327.323 where: short stacking energy: -136.322 Base-Backbone interact. energy: -2.446 local terms energy: -183.730220 where: bonds (distance) C4'-P energy: -44.463 bonds (distance) P-C4' energy: -48.630 flat angles C4'-P-C4' energy: -44.955 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: -19.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -484.662893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.662893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.662893 (E_RNA) where: Base-Base interactions energy: -298.612 where: short stacking energy: -153.827 Base-Backbone interact. energy: -0.095 local terms energy: -185.956159 where: bonds (distance) C4'-P energy: -34.748 bonds (distance) P-C4' energy: -41.615 flat angles C4'-P-C4' energy: -49.768 flat angles P-C4'-P energy: -29.129 tors. eta vs tors. theta energy: -30.697 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: 2 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -408.814334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.814334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.814334 (E_RNA) where: Base-Base interactions energy: -244.444 where: short stacking energy: -111.425 Base-Backbone interact. energy: -1.767 local terms energy: -162.603594 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -45.587 flat angles C4'-P-C4' energy: -45.525 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -21.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -294.554095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.554095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.554095 (E_RNA) where: Base-Base interactions energy: -133.419 where: short stacking energy: -86.921 Base-Backbone interact. energy: -0.340 local terms energy: -160.794908 where: bonds (distance) C4'-P energy: -44.252 bonds (distance) P-C4' energy: -44.710 flat angles C4'-P-C4' energy: -35.254 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -11.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -236.191205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.191205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.191205 (E_RNA) where: Base-Base interactions energy: -97.885 where: short stacking energy: -51.746 Base-Backbone interact. energy: -0.450 local terms energy: -137.856148 where: bonds (distance) C4'-P energy: -37.466 bonds (distance) P-C4' energy: -38.973 flat angles C4'-P-C4' energy: -44.358 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: 8.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -797.658303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.658303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.658303 (E_RNA) where: Base-Base interactions energy: -529.174 where: short stacking energy: -235.971 Base-Backbone interact. energy: -0.382 local terms energy: -268.102795 where: bonds (distance) C4'-P energy: -50.595 bonds (distance) P-C4' energy: -52.427 flat angles C4'-P-C4' energy: -52.702 flat angles P-C4'-P energy: -36.957 tors. eta vs tors. theta energy: -75.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -733.391472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.391472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.391472 (E_RNA) where: Base-Base interactions energy: -466.507 where: short stacking energy: -226.858 Base-Backbone interact. energy: -1.464 local terms energy: -265.420047 where: bonds (distance) C4'-P energy: -46.467 bonds (distance) P-C4' energy: -51.205 flat angles C4'-P-C4' energy: -62.459 flat angles P-C4'-P energy: -33.648 tors. eta vs tors. theta energy: -71.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -686.419467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.419467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.419467 (E_RNA) where: Base-Base interactions energy: -475.924 where: short stacking energy: -198.242 Base-Backbone interact. energy: -1.986 local terms energy: -208.510368 where: bonds (distance) C4'-P energy: -47.710 bonds (distance) P-C4' energy: -33.494 flat angles C4'-P-C4' energy: -47.840 flat angles P-C4'-P energy: -26.943 tors. eta vs tors. theta energy: -52.525 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: 8 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -648.963747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.963747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.963747 (E_RNA) where: Base-Base interactions energy: -417.462 where: short stacking energy: -213.719 Base-Backbone interact. energy: -0.282 local terms energy: -231.219819 where: bonds (distance) C4'-P energy: -47.486 bonds (distance) P-C4' energy: -36.726 flat angles C4'-P-C4' energy: -54.792 flat angles P-C4'-P energy: -30.266 tors. eta vs tors. theta energy: -61.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -560.413959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.413959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.413959 (E_RNA) where: Base-Base interactions energy: -341.710 where: short stacking energy: -178.960 Base-Backbone interact. energy: 0.689 local terms energy: -219.393134 where: bonds (distance) C4'-P energy: -45.023 bonds (distance) P-C4' energy: -40.907 flat angles C4'-P-C4' energy: -48.961 flat angles P-C4'-P energy: -34.733 tors. eta vs tors. theta energy: -49.770 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: 6, replica: 4 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -536.347501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.347501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.347501 (E_RNA) where: Base-Base interactions energy: -342.459 where: short stacking energy: -145.475 Base-Backbone interact. energy: 0.713 local terms energy: -194.601661 where: bonds (distance) C4'-P energy: -44.012 bonds (distance) P-C4' energy: -41.992 flat angles C4'-P-C4' energy: -47.624 flat angles P-C4'-P energy: -31.977 tors. eta vs tors. theta energy: -28.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -495.040475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.040475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.040475 (E_RNA) where: Base-Base interactions energy: -309.710 where: short stacking energy: -161.990 Base-Backbone interact. energy: -1.834 local terms energy: -183.496985 where: bonds (distance) C4'-P energy: -44.772 bonds (distance) P-C4' energy: -38.310 flat angles C4'-P-C4' energy: -47.209 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -32.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -403.910263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.910263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.910263 (E_RNA) where: Base-Base interactions energy: -227.050 where: short stacking energy: -112.776 Base-Backbone interact. energy: -1.412 local terms energy: -175.448784 where: bonds (distance) C4'-P energy: -35.415 bonds (distance) P-C4' energy: -42.972 flat angles C4'-P-C4' energy: -44.774 flat angles P-C4'-P energy: -33.368 tors. eta vs tors. theta energy: -18.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -245.234912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.234912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.234912 (E_RNA) where: Base-Base interactions energy: -98.362 where: short stacking energy: -87.608 Base-Backbone interact. energy: -1.173 local terms energy: -145.700169 where: bonds (distance) C4'-P energy: -34.948 bonds (distance) P-C4' energy: -40.917 flat angles C4'-P-C4' energy: -39.054 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -8.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -278.547553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.547553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.547553 (E_RNA) where: Base-Base interactions energy: -118.871 where: short stacking energy: -74.700 Base-Backbone interact. energy: -0.714 local terms energy: -158.962471 where: bonds (distance) C4'-P energy: -45.839 bonds (distance) P-C4' energy: -37.259 flat angles C4'-P-C4' energy: -47.849 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -0.160 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: 1, replica: 10 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -785.300674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.300674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.300674 (E_RNA) where: Base-Base interactions energy: -523.956 where: short stacking energy: -246.882 Base-Backbone interact. energy: 0.248 local terms energy: -261.591867 where: bonds (distance) C4'-P energy: -43.584 bonds (distance) P-C4' energy: -50.528 flat angles C4'-P-C4' energy: -62.984 flat angles P-C4'-P energy: -33.833 tors. eta vs tors. theta energy: -70.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -697.514534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.514534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.514534 (E_RNA) where: Base-Base interactions energy: -478.301 where: short stacking energy: -204.115 Base-Backbone interact. energy: 0.305 local terms energy: -219.517930 where: bonds (distance) C4'-P energy: -48.114 bonds (distance) P-C4' energy: -40.291 flat angles C4'-P-C4' energy: -46.034 flat angles P-C4'-P energy: -33.618 tors. eta vs tors. theta energy: -51.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -727.331259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.331259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.331259 (E_RNA) where: Base-Base interactions energy: -462.090 where: short stacking energy: -224.363 Base-Backbone interact. energy: 0.060 local terms energy: -265.301688 where: bonds (distance) C4'-P energy: -48.376 bonds (distance) P-C4' energy: -50.259 flat angles C4'-P-C4' energy: -51.380 flat angles P-C4'-P energy: -41.823 tors. eta vs tors. theta energy: -73.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -688.336737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.336737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.336737 (E_RNA) where: Base-Base interactions energy: -470.582 where: short stacking energy: -230.532 Base-Backbone interact. energy: -0.470 local terms energy: -217.284454 where: bonds (distance) C4'-P energy: -38.429 bonds (distance) P-C4' energy: -38.098 flat angles C4'-P-C4' energy: -41.291 flat angles P-C4'-P energy: -30.391 tors. eta vs tors. theta energy: -69.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -547.063017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.063017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.063017 (E_RNA) where: Base-Base interactions energy: -323.803 where: short stacking energy: -164.561 Base-Backbone interact. energy: -1.019 local terms energy: -222.240942 where: bonds (distance) C4'-P energy: -41.761 bonds (distance) P-C4' energy: -46.374 flat angles C4'-P-C4' energy: -48.017 flat angles P-C4'-P energy: -37.184 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -549.079297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.079297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.079297 (E_RNA) where: Base-Base interactions energy: -345.292 where: short stacking energy: -197.856 Base-Backbone interact. energy: -0.993 local terms energy: -202.794095 where: bonds (distance) C4'-P energy: -39.689 bonds (distance) P-C4' energy: -42.502 flat angles C4'-P-C4' energy: -47.028 flat angles P-C4'-P energy: -33.786 tors. eta vs tors. theta energy: -39.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -489.617420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.617420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.617420 (E_RNA) where: Base-Base interactions energy: -296.417 where: short stacking energy: -156.323 Base-Backbone interact. energy: -0.625 local terms energy: -192.575565 where: bonds (distance) C4'-P energy: -39.011 bonds (distance) P-C4' energy: -45.030 flat angles C4'-P-C4' energy: -47.117 flat angles P-C4'-P energy: -18.941 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: 8, replica: 2 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -407.065835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.065835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.065835 (E_RNA) where: Base-Base interactions energy: -226.115 where: short stacking energy: -123.480 Base-Backbone interact. energy: -1.431 local terms energy: -179.519571 where: bonds (distance) C4'-P energy: -50.278 bonds (distance) P-C4' energy: -44.031 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -28.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -239.182250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.182250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.182250 (E_RNA) where: Base-Base interactions energy: -84.262 where: short stacking energy: -74.949 Base-Backbone interact. energy: -0.587 local terms energy: -154.333261 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -51.042 flat angles C4'-P-C4' energy: -43.662 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -10.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -274.181604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.181604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.181604 (E_RNA) where: Base-Base interactions energy: -149.378 where: short stacking energy: -86.735 Base-Backbone interact. energy: -1.298 local terms energy: -123.505830 where: bonds (distance) C4'-P energy: -30.788 bonds (distance) P-C4' energy: -34.334 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -6.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -774.903997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.903997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.903997 (E_RNA) where: Base-Base interactions energy: -506.541 where: short stacking energy: -237.356 Base-Backbone interact. energy: -0.692 local terms energy: -267.670812 where: bonds (distance) C4'-P energy: -53.949 bonds (distance) P-C4' energy: -53.276 flat angles C4'-P-C4' energy: -56.396 flat angles P-C4'-P energy: -32.208 tors. eta vs tors. theta energy: -71.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -682.351534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.351534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.351534 (E_RNA) where: Base-Base interactions energy: -456.315 where: short stacking energy: -215.339 Base-Backbone interact. energy: 2.006 local terms energy: -228.043275 where: bonds (distance) C4'-P energy: -46.089 bonds (distance) P-C4' energy: -48.316 flat angles C4'-P-C4' energy: -49.503 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -60.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -724.761359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.761359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.761359 (E_RNA) where: Base-Base interactions energy: -471.810 where: short stacking energy: -219.480 Base-Backbone interact. energy: -0.375 local terms energy: -252.576254 where: bonds (distance) C4'-P energy: -51.565 bonds (distance) P-C4' energy: -46.863 flat angles C4'-P-C4' energy: -50.796 flat angles P-C4'-P energy: -35.695 tors. eta vs tors. theta energy: -67.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -677.279054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.279054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.279054 (E_RNA) where: Base-Base interactions energy: -444.651 where: short stacking energy: -218.809 Base-Backbone interact. energy: 0.769 local terms energy: -233.396922 where: bonds (distance) C4'-P energy: -37.207 bonds (distance) P-C4' energy: -45.235 flat angles C4'-P-C4' energy: -51.507 flat angles P-C4'-P energy: -36.814 tors. eta vs tors. theta energy: -62.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -576.043618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.043618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.043618 (E_RNA) where: Base-Base interactions energy: -361.580 where: short stacking energy: -185.136 Base-Backbone interact. energy: -1.345 local terms energy: -213.118733 where: bonds (distance) C4'-P energy: -42.300 bonds (distance) P-C4' energy: -44.179 flat angles C4'-P-C4' energy: -48.758 flat angles P-C4'-P energy: -34.158 tors. eta vs tors. theta energy: -43.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -504.325083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.325083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.325083 (E_RNA) where: Base-Base interactions energy: -294.164 where: short stacking energy: -161.929 Base-Backbone interact. energy: -0.167 local terms energy: -209.994205 where: bonds (distance) C4'-P energy: -51.882 bonds (distance) P-C4' energy: -46.992 flat angles C4'-P-C4' energy: -45.033 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -39.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -488.943881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.943881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.943881 (E_RNA) where: Base-Base interactions energy: -298.522 where: short stacking energy: -161.578 Base-Backbone interact. energy: -0.954 local terms energy: -189.467840 where: bonds (distance) C4'-P energy: -46.800 bonds (distance) P-C4' energy: -44.193 flat angles C4'-P-C4' energy: -35.531 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: -35.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -378.970568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.970568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.970568 (E_RNA) where: Base-Base interactions energy: -197.492 where: short stacking energy: -113.768 Base-Backbone interact. energy: -0.105 local terms energy: -181.373800 where: bonds (distance) C4'-P energy: -49.488 bonds (distance) P-C4' energy: -39.618 flat angles C4'-P-C4' energy: -44.304 flat angles P-C4'-P energy: -31.669 tors. eta vs tors. theta energy: -16.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -298.175902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.175902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.175902 (E_RNA) where: Base-Base interactions energy: -129.788 where: short stacking energy: -80.827 Base-Backbone interact. energy: -0.679 local terms energy: -167.709015 where: bonds (distance) C4'-P energy: -43.638 bonds (distance) P-C4' energy: -44.459 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -33.538 tors. eta vs tors. theta energy: -13.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -224.140145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.140145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.140145 (E_RNA) where: Base-Base interactions energy: -81.513 where: short stacking energy: -69.806 Base-Backbone interact. energy: 1.892 local terms energy: -144.518790 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -53.886 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -5.716 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: 1, replica: 10 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -786.264702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.264702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.264702 (E_RNA) where: Base-Base interactions energy: -535.690 where: short stacking energy: -224.441 Base-Backbone interact. energy: -0.816 local terms energy: -249.758297 where: bonds (distance) C4'-P energy: -48.903 bonds (distance) P-C4' energy: -44.926 flat angles C4'-P-C4' energy: -52.848 flat angles P-C4'-P energy: -31.607 tors. eta vs tors. theta energy: -71.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -743.223827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.223827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.223827 (E_RNA) where: Base-Base interactions energy: -475.773 where: short stacking energy: -232.312 Base-Backbone interact. energy: -0.664 local terms energy: -266.786233 where: bonds (distance) C4'-P energy: -48.941 bonds (distance) P-C4' energy: -53.850 flat angles C4'-P-C4' energy: -54.410 flat angles P-C4'-P energy: -36.008 tors. eta vs tors. theta energy: -73.578 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: 3, replica: 3 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -666.653635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.653635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.653635 (E_RNA) where: Base-Base interactions energy: -452.490 where: short stacking energy: -187.936 Base-Backbone interact. energy: -3.592 local terms energy: -210.570882 where: bonds (distance) C4'-P energy: -39.348 bonds (distance) P-C4' energy: -44.026 flat angles C4'-P-C4' energy: -57.332 flat angles P-C4'-P energy: -29.475 tors. eta vs tors. theta energy: -40.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -675.879575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.879575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.879575 (E_RNA) where: Base-Base interactions energy: -434.942 where: short stacking energy: -218.692 Base-Backbone interact. energy: -0.272 local terms energy: -240.665284 where: bonds (distance) C4'-P energy: -41.527 bonds (distance) P-C4' energy: -50.684 flat angles C4'-P-C4' energy: -50.517 flat angles P-C4'-P energy: -35.689 tors. eta vs tors. theta energy: -62.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -564.651483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.651483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.651483 (E_RNA) where: Base-Base interactions energy: -369.209 where: short stacking energy: -184.018 Base-Backbone interact. energy: 0.717 local terms energy: -196.159648 where: bonds (distance) C4'-P energy: -46.786 bonds (distance) P-C4' energy: -45.969 flat angles C4'-P-C4' energy: -39.607 flat angles P-C4'-P energy: -33.365 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: 6, replica: 1 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -497.906477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.906477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.906477 (E_RNA) where: Base-Base interactions energy: -292.309 where: short stacking energy: -129.810 Base-Backbone interact. energy: -1.381 local terms energy: -204.216469 where: bonds (distance) C4'-P energy: -45.529 bonds (distance) P-C4' energy: -52.219 flat angles C4'-P-C4' energy: -48.810 flat angles P-C4'-P energy: -27.460 tors. eta vs tors. theta energy: -30.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -489.478031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.478031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.478031 (E_RNA) where: Base-Base interactions energy: -296.123 where: short stacking energy: -154.842 Base-Backbone interact. energy: 0.800 local terms energy: -194.155234 where: bonds (distance) C4'-P energy: -54.915 bonds (distance) P-C4' energy: -42.975 flat angles C4'-P-C4' energy: -40.699 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -32.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -402.695158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.695158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.695158 (E_RNA) where: Base-Base interactions energy: -226.035 where: short stacking energy: -124.596 Base-Backbone interact. energy: -0.491 local terms energy: -176.169487 where: bonds (distance) C4'-P energy: -40.023 bonds (distance) P-C4' energy: -36.057 flat angles C4'-P-C4' energy: -44.014 flat angles P-C4'-P energy: -32.565 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: 9, replica: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -293.257441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.257441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.257441 (E_RNA) where: Base-Base interactions energy: -146.826 where: short stacking energy: -83.681 Base-Backbone interact. energy: -2.053 local terms energy: -144.379037 where: bonds (distance) C4'-P energy: -38.574 bonds (distance) P-C4' energy: -41.407 flat angles C4'-P-C4' energy: -35.101 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -4.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -235.813699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.813699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.813699 (E_RNA) where: Base-Base interactions energy: -104.950 where: short stacking energy: -78.253 Base-Backbone interact. energy: 2.391 local terms energy: -133.254600 where: bonds (distance) C4'-P energy: -37.218 bonds (distance) P-C4' energy: -40.837 flat angles C4'-P-C4' energy: -40.229 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: 2.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -759.215960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.215960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.215960 (E_RNA) where: Base-Base interactions energy: -492.940 where: short stacking energy: -226.765 Base-Backbone interact. energy: -0.327 local terms energy: -265.948911 where: bonds (distance) C4'-P energy: -48.978 bonds (distance) P-C4' energy: -52.111 flat angles C4'-P-C4' energy: -55.509 flat angles P-C4'-P energy: -37.748 tors. eta vs tors. theta energy: -71.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -764.480880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.480880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.480880 (E_RNA) where: Base-Base interactions energy: -512.250 where: short stacking energy: -231.261 Base-Backbone interact. energy: -0.556 local terms energy: -251.674508 where: bonds (distance) C4'-P energy: -50.900 bonds (distance) P-C4' energy: -47.418 flat angles C4'-P-C4' energy: -49.401 flat angles P-C4'-P energy: -28.969 tors. eta vs tors. theta energy: -74.986 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: 3, replica: 8 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -706.066926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.066926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.066926 (E_RNA) where: Base-Base interactions energy: -458.741 where: short stacking energy: -235.748 Base-Backbone interact. energy: 0.852 local terms energy: -248.178782 where: bonds (distance) C4'-P energy: -45.595 bonds (distance) P-C4' energy: -46.959 flat angles C4'-P-C4' energy: -50.916 flat angles P-C4'-P energy: -35.816 tors. eta vs tors. theta energy: -68.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -660.940688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.940688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.940688 (E_RNA) where: Base-Base interactions energy: -454.041 where: short stacking energy: -189.321 Base-Backbone interact. energy: -2.864 local terms energy: -204.036273 where: bonds (distance) C4'-P energy: -33.249 bonds (distance) P-C4' energy: -48.260 flat angles C4'-P-C4' energy: -48.179 flat angles P-C4'-P energy: -32.298 tors. eta vs tors. theta energy: -42.050 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: 162 Temperature: 1.100000 Total energy: -580.356886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.356886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.356886 (E_RNA) where: Base-Base interactions energy: -387.213 where: short stacking energy: -160.606 Base-Backbone interact. energy: -0.242 local terms energy: -192.901330 where: bonds (distance) C4'-P energy: -44.383 bonds (distance) P-C4' energy: -39.316 flat angles C4'-P-C4' energy: -38.829 flat angles P-C4'-P energy: -35.165 tors. eta vs tors. theta energy: -35.208 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: 1 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -503.057216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.057216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.057216 (E_RNA) where: Base-Base interactions energy: -300.284 where: short stacking energy: -158.869 Base-Backbone interact. energy: -0.352 local terms energy: -202.420789 where: bonds (distance) C4'-P energy: -41.514 bonds (distance) P-C4' energy: -46.370 flat angles C4'-P-C4' energy: -43.248 flat angles P-C4'-P energy: -32.763 tors. eta vs tors. theta energy: -38.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -504.991748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.991748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.991748 (E_RNA) where: Base-Base interactions energy: -325.941 where: short stacking energy: -141.659 Base-Backbone interact. energy: -0.719 local terms energy: -178.332193 where: bonds (distance) C4'-P energy: -40.208 bonds (distance) P-C4' energy: -39.889 flat angles C4'-P-C4' energy: -45.438 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -27.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -401.073031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.073031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.073031 (E_RNA) where: Base-Base interactions energy: -219.484 where: short stacking energy: -105.375 Base-Backbone interact. energy: -0.969 local terms energy: -180.620376 where: bonds (distance) C4'-P energy: -48.923 bonds (distance) P-C4' energy: -44.023 flat angles C4'-P-C4' energy: -35.081 flat angles P-C4'-P energy: -28.898 tors. eta vs tors. theta energy: -23.695 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: 9 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -283.251359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.251359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.251359 (E_RNA) where: Base-Base interactions energy: -139.772 where: short stacking energy: -97.050 Base-Backbone interact. energy: -2.326 local terms energy: -141.153066 where: bonds (distance) C4'-P energy: -35.189 bonds (distance) P-C4' energy: -47.986 flat angles C4'-P-C4' energy: -38.105 flat angles P-C4'-P energy: -13.684 tors. eta vs tors. theta energy: -6.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -238.270837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.270837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.270837 (E_RNA) where: Base-Base interactions energy: -105.211 where: short stacking energy: -64.009 Base-Backbone interact. energy: -1.157 local terms energy: -131.902857 where: bonds (distance) C4'-P energy: -42.930 bonds (distance) P-C4' energy: -42.774 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: 7.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -774.661305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.661305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.661305 (E_RNA) where: Base-Base interactions energy: -510.409 where: short stacking energy: -229.017 Base-Backbone interact. energy: -0.417 local terms energy: -263.835915 where: bonds (distance) C4'-P energy: -55.709 bonds (distance) P-C4' energy: -48.777 flat angles C4'-P-C4' energy: -51.435 flat angles P-C4'-P energy: -36.965 tors. eta vs tors. theta energy: -70.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -768.976746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.976746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.976746 (E_RNA) where: Base-Base interactions energy: -506.900 where: short stacking energy: -235.360 Base-Backbone interact. energy: -1.257 local terms energy: -260.819797 where: bonds (distance) C4'-P energy: -55.111 bonds (distance) P-C4' energy: -49.437 flat angles C4'-P-C4' energy: -56.465 flat angles P-C4'-P energy: -34.103 tors. eta vs tors. theta energy: -65.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -692.223542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.223542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.223542 (E_RNA) where: Base-Base interactions energy: -461.828 where: short stacking energy: -217.355 Base-Backbone interact. energy: -0.173 local terms energy: -230.223001 where: bonds (distance) C4'-P energy: -44.126 bonds (distance) P-C4' energy: -45.857 flat angles C4'-P-C4' energy: -43.131 flat angles P-C4'-P energy: -30.301 tors. eta vs tors. theta energy: -66.807 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: 4, replica: 3 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -672.605450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.605450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.605450 (E_RNA) where: Base-Base interactions energy: -452.629 where: short stacking energy: -191.480 Base-Backbone interact. energy: -1.337 local terms energy: -218.639572 where: bonds (distance) C4'-P energy: -45.611 bonds (distance) P-C4' energy: -36.060 flat angles C4'-P-C4' energy: -53.399 flat angles P-C4'-P energy: -31.729 tors. eta vs tors. theta energy: -51.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -554.312652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.312652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.312652 (E_RNA) where: Base-Base interactions energy: -359.719 where: short stacking energy: -151.365 Base-Backbone interact. energy: -0.707 local terms energy: -193.887044 where: bonds (distance) C4'-P energy: -44.367 bonds (distance) P-C4' energy: -45.924 flat angles C4'-P-C4' energy: -42.501 flat angles P-C4'-P energy: -28.913 tors. eta vs tors. theta energy: -32.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -508.394742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.394742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.394742 (E_RNA) where: Base-Base interactions energy: -296.993 where: short stacking energy: -157.127 Base-Backbone interact. energy: -0.488 local terms energy: -210.913674 where: bonds (distance) C4'-P energy: -48.228 bonds (distance) P-C4' energy: -48.442 flat angles C4'-P-C4' energy: -52.006 flat angles P-C4'-P energy: -30.499 tors. eta vs tors. theta energy: -31.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -497.177294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.177294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.177294 (E_RNA) where: Base-Base interactions energy: -304.247 where: short stacking energy: -144.101 Base-Backbone interact. energy: -1.164 local terms energy: -191.766467 where: bonds (distance) C4'-P energy: -39.880 bonds (distance) P-C4' energy: -43.497 flat angles C4'-P-C4' energy: -43.355 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -39.986 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: 2 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -421.834137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.834137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.834137 (E_RNA) where: Base-Base interactions energy: -232.924 where: short stacking energy: -131.582 Base-Backbone interact. energy: -1.094 local terms energy: -187.815995 where: bonds (distance) C4'-P energy: -48.543 bonds (distance) P-C4' energy: -43.756 flat angles C4'-P-C4' energy: -46.704 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -24.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -292.781777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.781777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.781777 (E_RNA) where: Base-Base interactions energy: -145.381 where: short stacking energy: -87.786 Base-Backbone interact. energy: -0.616 local terms energy: -146.785210 where: bonds (distance) C4'-P energy: -41.265 bonds (distance) P-C4' energy: -38.834 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -28.471 tors. eta vs tors. theta energy: -3.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -233.933375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.933375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.933375 (E_RNA) where: Base-Base interactions energy: -87.580 where: short stacking energy: -87.142 Base-Backbone interact. energy: 0.819 local terms energy: -147.172214 where: bonds (distance) C4'-P energy: -37.430 bonds (distance) P-C4' energy: -50.766 flat angles C4'-P-C4' energy: -38.660 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -6.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -776.025978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.025978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.025978 (E_RNA) where: Base-Base interactions energy: -516.850 where: short stacking energy: -244.603 Base-Backbone interact. energy: -1.447 local terms energy: -257.728798 where: bonds (distance) C4'-P energy: -52.560 bonds (distance) P-C4' energy: -48.158 flat angles C4'-P-C4' energy: -43.395 flat angles P-C4'-P energy: -35.220 tors. eta vs tors. theta energy: -78.396 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: 7 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -773.169960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.169960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.169960 (E_RNA) where: Base-Base interactions energy: -508.006 where: short stacking energy: -247.728 Base-Backbone interact. energy: -0.903 local terms energy: -264.260780 where: bonds (distance) C4'-P energy: -42.748 bonds (distance) P-C4' energy: -53.820 flat angles C4'-P-C4' energy: -56.605 flat angles P-C4'-P energy: -44.990 tors. eta vs tors. theta energy: -66.097 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: 8 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -710.016754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.016754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.016754 (E_RNA) where: Base-Base interactions energy: -468.556 where: short stacking energy: -219.303 Base-Backbone interact. energy: 1.435 local terms energy: -242.895595 where: bonds (distance) C4'-P energy: -43.655 bonds (distance) P-C4' energy: -41.994 flat angles C4'-P-C4' energy: -55.237 flat angles P-C4'-P energy: -40.720 tors. eta vs tors. theta energy: -61.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -671.673248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.673248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.673248 (E_RNA) where: Base-Base interactions energy: -464.757 where: short stacking energy: -203.061 Base-Backbone interact. energy: 0.211 local terms energy: -207.127090 where: bonds (distance) C4'-P energy: -39.520 bonds (distance) P-C4' energy: -45.027 flat angles C4'-P-C4' energy: -44.557 flat angles P-C4'-P energy: -32.903 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: 5, replica: 4 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -568.900651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.900651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.900651 (E_RNA) where: Base-Base interactions energy: -366.843 where: short stacking energy: -161.768 Base-Backbone interact. energy: -0.892 local terms energy: -201.165763 where: bonds (distance) C4'-P energy: -37.481 bonds (distance) P-C4' energy: -48.286 flat angles C4'-P-C4' energy: -43.932 flat angles P-C4'-P energy: -28.548 tors. eta vs tors. theta energy: -42.918 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: 1 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -495.039430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.039430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.039430 (E_RNA) where: Base-Base interactions energy: -300.245 where: short stacking energy: -157.005 Base-Backbone interact. energy: 0.970 local terms energy: -195.764426 where: bonds (distance) C4'-P energy: -48.995 bonds (distance) P-C4' energy: -51.511 flat angles C4'-P-C4' energy: -38.309 flat angles P-C4'-P energy: -27.687 tors. eta vs tors. theta energy: -29.263 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: 2 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -474.326190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.326190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.326190 (E_RNA) where: Base-Base interactions energy: -279.878 where: short stacking energy: -152.489 Base-Backbone interact. energy: -1.005 local terms energy: -193.443411 where: bonds (distance) C4'-P energy: -39.342 bonds (distance) P-C4' energy: -47.936 flat angles C4'-P-C4' energy: -44.547 flat angles P-C4'-P energy: -30.753 tors. eta vs tors. theta energy: -30.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -438.796696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.796696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.796696 (E_RNA) where: Base-Base interactions energy: -286.636 where: short stacking energy: -119.981 Base-Backbone interact. energy: 6.167 local terms energy: -158.327736 where: bonds (distance) C4'-P energy: -36.197 bonds (distance) P-C4' energy: -36.942 flat angles C4'-P-C4' energy: -35.058 flat angles P-C4'-P energy: -30.210 tors. eta vs tors. theta energy: -19.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -288.613084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.613084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.613084 (E_RNA) where: Base-Base interactions energy: -130.862 where: short stacking energy: -81.835 Base-Backbone interact. energy: -0.770 local terms energy: -156.981757 where: bonds (distance) C4'-P energy: -33.556 bonds (distance) P-C4' energy: -48.725 flat angles C4'-P-C4' energy: -36.963 flat angles P-C4'-P energy: -27.896 tors. eta vs tors. theta energy: -9.843 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: 5 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -264.691569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.691569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.691569 (E_RNA) where: Base-Base interactions energy: -119.204 where: short stacking energy: -61.014 Base-Backbone interact. energy: -1.122 local terms energy: -144.365073 where: bonds (distance) C4'-P energy: -47.424 bonds (distance) P-C4' energy: -45.508 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: 8.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -785.315967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.315967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.315967 (E_RNA) where: Base-Base interactions energy: -528.939 where: short stacking energy: -243.148 Base-Backbone interact. energy: -0.670 local terms energy: -255.706265 where: bonds (distance) C4'-P energy: -41.076 bonds (distance) P-C4' energy: -43.641 flat angles C4'-P-C4' energy: -57.866 flat angles P-C4'-P energy: -37.569 tors. eta vs tors. theta energy: -75.555 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: 7 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -757.643891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.643891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.643891 (E_RNA) where: Base-Base interactions energy: -497.657 where: short stacking energy: -246.953 Base-Backbone interact. energy: -1.626 local terms energy: -258.361683 where: bonds (distance) C4'-P energy: -43.252 bonds (distance) P-C4' energy: -50.883 flat angles C4'-P-C4' energy: -54.912 flat angles P-C4'-P energy: -38.739 tors. eta vs tors. theta energy: -70.576 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: 8 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -704.986377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.986377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.986377 (E_RNA) where: Base-Base interactions energy: -472.609 where: short stacking energy: -226.115 Base-Backbone interact. energy: 3.101 local terms energy: -235.479064 where: bonds (distance) C4'-P energy: -43.774 bonds (distance) P-C4' energy: -48.590 flat angles C4'-P-C4' energy: -47.869 flat angles P-C4'-P energy: -38.273 tors. eta vs tors. theta energy: -56.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -666.255775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.255775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.255775 (E_RNA) where: Base-Base interactions energy: -453.689 where: short stacking energy: -184.924 Base-Backbone interact. energy: -0.532 local terms energy: -212.034570 where: bonds (distance) C4'-P energy: -44.259 bonds (distance) P-C4' energy: -49.640 flat angles C4'-P-C4' energy: -47.707 flat angles P-C4'-P energy: -30.874 tors. eta vs tors. theta energy: -39.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -573.288861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.288861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.288861 (E_RNA) where: Base-Base interactions energy: -379.606 where: short stacking energy: -170.060 Base-Backbone interact. energy: -0.908 local terms energy: -192.774264 where: bonds (distance) C4'-P energy: -34.049 bonds (distance) P-C4' energy: -45.446 flat angles C4'-P-C4' energy: -40.676 flat angles P-C4'-P energy: -27.307 tors. eta vs tors. theta energy: -45.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -525.608844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.608844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.608844 (E_RNA) where: Base-Base interactions energy: -329.223 where: short stacking energy: -174.130 Base-Backbone interact. energy: 4.537 local terms energy: -200.922306 where: bonds (distance) C4'-P energy: -43.903 bonds (distance) P-C4' energy: -38.278 flat angles C4'-P-C4' energy: -50.021 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -41.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -472.214415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.214415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.214415 (E_RNA) where: Base-Base interactions energy: -273.154 where: short stacking energy: -145.839 Base-Backbone interact. energy: -0.337 local terms energy: -198.723510 where: bonds (distance) C4'-P energy: -46.157 bonds (distance) P-C4' energy: -47.541 flat angles C4'-P-C4' energy: -38.786 flat angles P-C4'-P energy: -28.871 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: 8, replica: 6 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -433.497186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.497186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.497186 (E_RNA) where: Base-Base interactions energy: -266.944 where: short stacking energy: -119.722 Base-Backbone interact. energy: 0.196 local terms energy: -166.749676 where: bonds (distance) C4'-P energy: -45.459 bonds (distance) P-C4' energy: -35.494 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -33.782 tors. eta vs tors. theta energy: -17.937 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: 9 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -309.337061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.337061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.337061 (E_RNA) where: Base-Base interactions energy: -144.131 where: short stacking energy: -86.929 Base-Backbone interact. energy: -0.295 local terms energy: -164.911212 where: bonds (distance) C4'-P energy: -33.714 bonds (distance) P-C4' energy: -47.203 flat angles C4'-P-C4' energy: -42.524 flat angles P-C4'-P energy: -28.853 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: 5 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -279.516406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.516406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.516406 (E_RNA) where: Base-Base interactions energy: -139.164 where: short stacking energy: -86.606 Base-Backbone interact. energy: -0.596 local terms energy: -139.757114 where: bonds (distance) C4'-P energy: -43.567 bonds (distance) P-C4' energy: -44.117 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: 0.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -798.931468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.931468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.931468 (E_RNA) where: Base-Base interactions energy: -537.372 where: short stacking energy: -247.170 Base-Backbone interact. energy: 0.504 local terms energy: -262.063642 where: bonds (distance) C4'-P energy: -49.238 bonds (distance) P-C4' energy: -47.675 flat angles C4'-P-C4' energy: -53.503 flat angles P-C4'-P energy: -34.606 tors. eta vs tors. theta energy: -77.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -759.233031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.233031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.233031 (E_RNA) where: Base-Base interactions energy: -499.541 where: short stacking energy: -236.665 Base-Backbone interact. energy: -1.012 local terms energy: -258.680024 where: bonds (distance) C4'-P energy: -47.588 bonds (distance) P-C4' energy: -48.380 flat angles C4'-P-C4' energy: -51.895 flat angles P-C4'-P energy: -36.397 tors. eta vs tors. theta energy: -74.421 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: 3, replica: 8 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -722.968041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.968041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.968041 (E_RNA) where: Base-Base interactions energy: -482.059 where: short stacking energy: -215.202 Base-Backbone interact. energy: 1.188 local terms energy: -242.096797 where: bonds (distance) C4'-P energy: -45.252 bonds (distance) P-C4' energy: -52.981 flat angles C4'-P-C4' energy: -50.217 flat angles P-C4'-P energy: -30.720 tors. eta vs tors. theta energy: -62.927 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: 3 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -665.664273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.664273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.664273 (E_RNA) where: Base-Base interactions energy: -449.171 where: short stacking energy: -173.825 Base-Backbone interact. energy: -2.072 local terms energy: -214.421504 where: bonds (distance) C4'-P energy: -39.513 bonds (distance) P-C4' energy: -46.469 flat angles C4'-P-C4' energy: -52.877 flat angles P-C4'-P energy: -33.355 tors. eta vs tors. theta energy: -42.207 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: 166 Temperature: 1.100000 Total energy: -603.969320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.969320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.969320 (E_RNA) where: Base-Base interactions energy: -397.120 where: short stacking energy: -186.545 Base-Backbone interact. energy: -0.325 local terms energy: -206.524137 where: bonds (distance) C4'-P energy: -47.404 bonds (distance) P-C4' energy: -46.982 flat angles C4'-P-C4' energy: -41.855 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -43.808 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: 166 Temperature: 1.150000 Total energy: -519.810979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.810979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.810979 (E_RNA) where: Base-Base interactions energy: -311.886 where: short stacking energy: -151.341 Base-Backbone interact. energy: -0.598 local terms energy: -207.326503 where: bonds (distance) C4'-P energy: -31.887 bonds (distance) P-C4' energy: -50.700 flat angles C4'-P-C4' energy: -48.347 flat angles P-C4'-P energy: -37.646 tors. eta vs tors. theta energy: -38.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -496.067390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.067390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.067390 (E_RNA) where: Base-Base interactions energy: -307.016 where: short stacking energy: -140.872 Base-Backbone interact. energy: -1.001 local terms energy: -188.050368 where: bonds (distance) C4'-P energy: -35.458 bonds (distance) P-C4' energy: -48.565 flat angles C4'-P-C4' energy: -45.594 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -32.075 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: 2 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -449.137226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.137226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.137226 (E_RNA) where: Base-Base interactions energy: -257.999 where: short stacking energy: -138.964 Base-Backbone interact. energy: -1.006 local terms energy: -190.132215 where: bonds (distance) C4'-P energy: -42.167 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -41.521 flat angles P-C4'-P energy: -32.794 tors. eta vs tors. theta energy: -26.394 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: 9 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -300.810515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.810515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.810515 (E_RNA) where: Base-Base interactions energy: -168.031 where: short stacking energy: -81.072 Base-Backbone interact. energy: -0.923 local terms energy: -131.856240 where: bonds (distance) C4'-P energy: -38.269 bonds (distance) P-C4' energy: -33.879 flat angles C4'-P-C4' energy: -35.202 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: 0.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -277.843593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.843593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.843593 (E_RNA) where: Base-Base interactions energy: -136.978 where: short stacking energy: -84.813 Base-Backbone interact. energy: -0.958 local terms energy: -139.908020 where: bonds (distance) C4'-P energy: -31.366 bonds (distance) P-C4' energy: -50.840 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -0.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -804.358972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.358972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.358972 (E_RNA) where: Base-Base interactions energy: -537.286 where: short stacking energy: -254.778 Base-Backbone interact. energy: -0.754 local terms energy: -266.319293 where: bonds (distance) C4'-P energy: -41.808 bonds (distance) P-C4' energy: -53.733 flat angles C4'-P-C4' energy: -57.475 flat angles P-C4'-P energy: -35.586 tors. eta vs tors. theta energy: -77.718 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: 2, replica: 7 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -784.889812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.889812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.889812 (E_RNA) where: Base-Base interactions energy: -518.132 where: short stacking energy: -253.808 Base-Backbone interact. energy: -0.634 local terms energy: -266.123521 where: bonds (distance) C4'-P energy: -43.326 bonds (distance) P-C4' energy: -46.715 flat angles C4'-P-C4' energy: -53.629 flat angles P-C4'-P energy: -41.028 tors. eta vs tors. theta energy: -81.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -700.008389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.008389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.008389 (E_RNA) where: Base-Base interactions energy: -466.266 where: short stacking energy: -218.440 Base-Backbone interact. energy: 0.853 local terms energy: -234.595175 where: bonds (distance) C4'-P energy: -52.439 bonds (distance) P-C4' energy: -44.519 flat angles C4'-P-C4' energy: -46.955 flat angles P-C4'-P energy: -29.055 tors. eta vs tors. theta energy: -61.628 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: 3 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -670.972994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.972994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.972994 (E_RNA) where: Base-Base interactions energy: -429.304 where: short stacking energy: -196.037 Base-Backbone interact. energy: -3.075 local terms energy: -238.593784 where: bonds (distance) C4'-P energy: -50.939 bonds (distance) P-C4' energy: -51.498 flat angles C4'-P-C4' energy: -51.856 flat angles P-C4'-P energy: -35.845 tors. eta vs tors. theta energy: -48.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -591.257642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.257642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.257642 (E_RNA) where: Base-Base interactions energy: -383.197 where: short stacking energy: -178.951 Base-Backbone interact. energy: -0.654 local terms energy: -207.406746 where: bonds (distance) C4'-P energy: -38.290 bonds (distance) P-C4' energy: -39.239 flat angles C4'-P-C4' energy: -47.460 flat angles P-C4'-P energy: -33.086 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -507.843047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.843047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.843047 (E_RNA) where: Base-Base interactions energy: -314.392 where: short stacking energy: -154.252 Base-Backbone interact. energy: -0.764 local terms energy: -192.687096 where: bonds (distance) C4'-P energy: -40.958 bonds (distance) P-C4' energy: -44.989 flat angles C4'-P-C4' energy: -47.910 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -33.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -519.978422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.978422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.978422 (E_RNA) where: Base-Base interactions energy: -336.970 where: short stacking energy: -171.371 Base-Backbone interact. energy: 1.589 local terms energy: -184.597212 where: bonds (distance) C4'-P energy: -34.391 bonds (distance) P-C4' energy: -42.261 flat angles C4'-P-C4' energy: -43.699 flat angles P-C4'-P energy: -31.466 tors. eta vs tors. theta energy: -32.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -418.804271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.804271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.804271 (E_RNA) where: Base-Base interactions energy: -251.920 where: short stacking energy: -132.098 Base-Backbone interact. energy: -1.028 local terms energy: -165.856568 where: bonds (distance) C4'-P energy: -38.065 bonds (distance) P-C4' energy: -46.671 flat angles C4'-P-C4' energy: -36.020 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -26.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -288.598328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.598328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.598328 (E_RNA) where: Base-Base interactions energy: -141.604 where: short stacking energy: -97.498 Base-Backbone interact. energy: -0.622 local terms energy: -146.372017 where: bonds (distance) C4'-P energy: -43.543 bonds (distance) P-C4' energy: -43.981 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -13.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -271.434710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.434710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.434710 (E_RNA) where: Base-Base interactions energy: -128.663 where: short stacking energy: -76.999 Base-Backbone interact. energy: -0.027 local terms energy: -142.745345 where: bonds (distance) C4'-P energy: -35.954 bonds (distance) P-C4' energy: -44.622 flat angles C4'-P-C4' energy: -37.865 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -1.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -796.921755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.921755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.921755 (E_RNA) where: Base-Base interactions energy: -535.564 where: short stacking energy: -253.031 Base-Backbone interact. energy: -0.281 local terms energy: -261.077550 where: bonds (distance) C4'-P energy: -43.170 bonds (distance) P-C4' energy: -53.909 flat angles C4'-P-C4' energy: -55.746 flat angles P-C4'-P energy: -33.932 tors. eta vs tors. theta energy: -74.321 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: 2, replica: 7 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -795.132914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.132914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.132914 (E_RNA) where: Base-Base interactions energy: -530.065 where: short stacking energy: -255.221 Base-Backbone interact. energy: -0.824 local terms energy: -264.243625 where: bonds (distance) C4'-P energy: -46.966 bonds (distance) P-C4' energy: -48.791 flat angles C4'-P-C4' energy: -58.710 flat angles P-C4'-P energy: -27.911 tors. eta vs tors. theta energy: -81.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -704.419736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.419736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.419736 (E_RNA) where: Base-Base interactions energy: -471.020 where: short stacking energy: -235.722 Base-Backbone interact. energy: -0.810 local terms energy: -232.589532 where: bonds (distance) C4'-P energy: -48.241 bonds (distance) P-C4' energy: -37.766 flat angles C4'-P-C4' energy: -45.919 flat angles P-C4'-P energy: -31.798 tors. eta vs tors. theta energy: -68.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -668.423179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.423179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.423179 (E_RNA) where: Base-Base interactions energy: -447.866 where: short stacking energy: -199.615 Base-Backbone interact. energy: -1.701 local terms energy: -218.855997 where: bonds (distance) C4'-P energy: -46.356 bonds (distance) P-C4' energy: -38.044 flat angles C4'-P-C4' energy: -51.592 flat angles P-C4'-P energy: -31.154 tors. eta vs tors. theta energy: -51.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -622.008674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.008674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.008674 (E_RNA) where: Base-Base interactions energy: -383.888 where: short stacking energy: -184.135 Base-Backbone interact. energy: -1.120 local terms energy: -237.000691 where: bonds (distance) C4'-P energy: -45.740 bonds (distance) P-C4' energy: -50.277 flat angles C4'-P-C4' energy: -56.025 flat angles P-C4'-P energy: -36.643 tors. eta vs tors. theta energy: -48.315 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: 6, replica: 1 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -521.592029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.592029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.592029 (E_RNA) where: Base-Base interactions energy: -318.003 where: short stacking energy: -174.643 Base-Backbone interact. energy: -0.619 local terms energy: -202.969733 where: bonds (distance) C4'-P energy: -40.852 bonds (distance) P-C4' energy: -42.960 flat angles C4'-P-C4' energy: -48.007 flat angles P-C4'-P energy: -33.052 tors. eta vs tors. theta energy: -38.099 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: 168 Temperature: 1.200000 Total energy: -508.683872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.683872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.683872 (E_RNA) where: Base-Base interactions energy: -303.510 where: short stacking energy: -143.129 Base-Backbone interact. energy: -0.166 local terms energy: -205.008038 where: bonds (distance) C4'-P energy: -47.099 bonds (distance) P-C4' energy: -47.848 flat angles C4'-P-C4' energy: -49.563 flat angles P-C4'-P energy: -28.655 tors. eta vs tors. theta energy: -31.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -398.971478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.971478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.971478 (E_RNA) where: Base-Base interactions energy: -228.706 where: short stacking energy: -116.640 Base-Backbone interact. energy: -0.294 local terms energy: -169.971631 where: bonds (distance) C4'-P energy: -36.560 bonds (distance) P-C4' energy: -50.919 flat angles C4'-P-C4' energy: -36.664 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -25.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -281.335674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.335674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.335674 (E_RNA) where: Base-Base interactions energy: -115.107 where: short stacking energy: -70.420 Base-Backbone interact. energy: -0.654 local terms energy: -165.574021 where: bonds (distance) C4'-P energy: -38.374 bonds (distance) P-C4' energy: -40.419 flat angles C4'-P-C4' energy: -49.513 flat angles P-C4'-P energy: -31.670 tors. eta vs tors. theta energy: -5.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -281.603587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.603587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.603587 (E_RNA) where: Base-Base interactions energy: -134.627 where: short stacking energy: -90.070 Base-Backbone interact. energy: 1.171 local terms energy: -148.147104 where: bonds (distance) C4'-P energy: -40.103 bonds (distance) P-C4' energy: -51.169 flat angles C4'-P-C4' energy: -35.170 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -7.223 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: 1, replica: 10 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -791.886084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.886084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.886084 (E_RNA) where: Base-Base interactions energy: -526.843 where: short stacking energy: -254.735 Base-Backbone interact. energy: -1.495 local terms energy: -263.548377 where: bonds (distance) C4'-P energy: -48.865 bonds (distance) P-C4' energy: -51.046 flat angles C4'-P-C4' energy: -53.098 flat angles P-C4'-P energy: -35.392 tors. eta vs tors. theta energy: -75.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -786.455687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.455687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.455687 (E_RNA) where: Base-Base interactions energy: -521.601 where: short stacking energy: -254.089 Base-Backbone interact. energy: -0.608 local terms energy: -264.247478 where: bonds (distance) C4'-P energy: -42.748 bonds (distance) P-C4' energy: -50.650 flat angles C4'-P-C4' energy: -52.726 flat angles P-C4'-P energy: -36.680 tors. eta vs tors. theta energy: -81.443 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: 8 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -692.127221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.127221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.127221 (E_RNA) where: Base-Base interactions energy: -469.965 where: short stacking energy: -225.591 Base-Backbone interact. energy: -0.257 local terms energy: -221.905094 where: bonds (distance) C4'-P energy: -43.327 bonds (distance) P-C4' energy: -40.296 flat angles C4'-P-C4' energy: -49.563 flat angles P-C4'-P energy: -30.787 tors. eta vs tors. theta energy: -57.933 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: 3 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -650.196382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.196382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.196382 (E_RNA) where: Base-Base interactions energy: -436.340 where: short stacking energy: -181.326 Base-Backbone interact. energy: 0.349 local terms energy: -214.205377 where: bonds (distance) C4'-P energy: -47.224 bonds (distance) P-C4' energy: -49.280 flat angles C4'-P-C4' energy: -48.865 flat angles P-C4'-P energy: -26.089 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: 4 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -597.425287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.425287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.425287 (E_RNA) where: Base-Base interactions energy: -388.089 where: short stacking energy: -177.321 Base-Backbone interact. energy: 2.589 local terms energy: -211.925808 where: bonds (distance) C4'-P energy: -43.193 bonds (distance) P-C4' energy: -44.686 flat angles C4'-P-C4' energy: -46.042 flat angles P-C4'-P energy: -31.775 tors. eta vs tors. theta energy: -46.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -492.377595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.377595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.377595 (E_RNA) where: Base-Base interactions energy: -313.155 where: short stacking energy: -163.603 Base-Backbone interact. energy: -0.789 local terms energy: -178.433044 where: bonds (distance) C4'-P energy: -41.572 bonds (distance) P-C4' energy: -37.780 flat angles C4'-P-C4' energy: -37.725 flat angles P-C4'-P energy: -30.272 tors. eta vs tors. theta energy: -31.085 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: 1 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -496.802033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.802033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.802033 (E_RNA) where: Base-Base interactions energy: -309.511 where: short stacking energy: -141.995 Base-Backbone interact. energy: -1.227 local terms energy: -186.063816 where: bonds (distance) C4'-P energy: -44.131 bonds (distance) P-C4' energy: -37.658 flat angles C4'-P-C4' energy: -47.011 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -31.093 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: 2 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -379.447548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.447548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.447548 (E_RNA) where: Base-Base interactions energy: -208.475 where: short stacking energy: -117.191 Base-Backbone interact. energy: -2.415 local terms energy: -168.557926 where: bonds (distance) C4'-P energy: -45.343 bonds (distance) P-C4' energy: -37.135 flat angles C4'-P-C4' energy: -45.521 flat angles P-C4'-P energy: -27.927 tors. eta vs tors. theta energy: -12.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -281.934369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.934369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.934369 (E_RNA) where: Base-Base interactions energy: -149.169 where: short stacking energy: -80.658 Base-Backbone interact. energy: -0.474 local terms energy: -132.291969 where: bonds (distance) C4'-P energy: -41.251 bonds (distance) P-C4' energy: -41.232 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -4.176 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: 9 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -278.120045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.120045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.120045 (E_RNA) where: Base-Base interactions energy: -120.287 where: short stacking energy: -65.000 Base-Backbone interact. energy: 2.216 local terms energy: -160.049548 where: bonds (distance) C4'-P energy: -52.002 bonds (distance) P-C4' energy: -40.596 flat angles C4'-P-C4' energy: -35.468 flat angles P-C4'-P energy: -32.308 tors. eta vs tors. theta energy: 0.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -788.986704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.986704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.986704 (E_RNA) where: Base-Base interactions energy: -528.180 where: short stacking energy: -252.521 Base-Backbone interact. energy: -0.866 local terms energy: -259.940601 where: bonds (distance) C4'-P energy: -46.036 bonds (distance) P-C4' energy: -52.013 flat angles C4'-P-C4' energy: -53.784 flat angles P-C4'-P energy: -31.915 tors. eta vs tors. theta energy: -76.193 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: 2, replica: 7 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -756.596950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.596950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.596950 (E_RNA) where: Base-Base interactions energy: -502.449 where: short stacking energy: -245.389 Base-Backbone interact. energy: -1.370 local terms energy: -252.777081 where: bonds (distance) C4'-P energy: -31.868 bonds (distance) P-C4' energy: -55.030 flat angles C4'-P-C4' energy: -58.384 flat angles P-C4'-P energy: -35.436 tors. eta vs tors. theta energy: -72.059 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: 170 Temperature: 1.000000 Total energy: -716.324365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.324365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.324365 (E_RNA) where: Base-Base interactions energy: -459.877 where: short stacking energy: -232.876 Base-Backbone interact. energy: -0.633 local terms energy: -255.814274 where: bonds (distance) C4'-P energy: -46.736 bonds (distance) P-C4' energy: -41.089 flat angles C4'-P-C4' energy: -58.633 flat angles P-C4'-P energy: -35.339 tors. eta vs tors. theta energy: -74.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -641.491754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.491754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.491754 (E_RNA) where: Base-Base interactions energy: -436.196 where: short stacking energy: -187.900 Base-Backbone interact. energy: -1.474 local terms energy: -203.821985 where: bonds (distance) C4'-P energy: -37.167 bonds (distance) P-C4' energy: -47.348 flat angles C4'-P-C4' energy: -51.046 flat angles P-C4'-P energy: -26.873 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: 5, replica: 4 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -582.192839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.192839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.192839 (E_RNA) where: Base-Base interactions energy: -368.629 where: short stacking energy: -163.960 Base-Backbone interact. energy: -0.560 local terms energy: -213.003614 where: bonds (distance) C4'-P energy: -41.957 bonds (distance) P-C4' energy: -52.769 flat angles C4'-P-C4' energy: -44.760 flat angles P-C4'-P energy: -35.721 tors. eta vs tors. theta energy: -37.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -521.534588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.534588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.534588 (E_RNA) where: Base-Base interactions energy: -321.034 where: short stacking energy: -151.725 Base-Backbone interact. energy: -1.341 local terms energy: -199.160051 where: bonds (distance) C4'-P energy: -46.721 bonds (distance) P-C4' energy: -36.292 flat angles C4'-P-C4' energy: -45.603 flat angles P-C4'-P energy: -35.829 tors. eta vs tors. theta energy: -34.714 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: 170 Temperature: 1.200000 Total energy: -494.726846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.726846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.726846 (E_RNA) where: Base-Base interactions energy: -300.323 where: short stacking energy: -146.450 Base-Backbone interact. energy: 2.084 local terms energy: -196.487567 where: bonds (distance) C4'-P energy: -41.582 bonds (distance) P-C4' energy: -44.714 flat angles C4'-P-C4' energy: -51.093 flat angles P-C4'-P energy: -31.912 tors. eta vs tors. theta energy: -27.186 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: 2 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -353.438016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.438016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.438016 (E_RNA) where: Base-Base interactions energy: -178.821 where: short stacking energy: -94.206 Base-Backbone interact. energy: 1.393 local terms energy: -176.009940 where: bonds (distance) C4'-P energy: -42.826 bonds (distance) P-C4' energy: -46.487 flat angles C4'-P-C4' energy: -45.488 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -17.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -288.667094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.667094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.667094 (E_RNA) where: Base-Base interactions energy: -129.409 where: short stacking energy: -75.541 Base-Backbone interact. energy: 0.812 local terms energy: -160.070426 where: bonds (distance) C4'-P energy: -41.356 bonds (distance) P-C4' energy: -47.911 flat angles C4'-P-C4' energy: -41.939 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -3.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -266.565035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.565035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.565035 (E_RNA) where: Base-Base interactions energy: -132.267 where: short stacking energy: -75.959 Base-Backbone interact. energy: -1.084 local terms energy: -133.213844 where: bonds (distance) C4'-P energy: -36.282 bonds (distance) P-C4' energy: -47.515 flat angles C4'-P-C4' energy: -35.489 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: 2.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -798.163500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.163500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.163500 (E_RNA) where: Base-Base interactions energy: -524.541 where: short stacking energy: -253.127 Base-Backbone interact. energy: -0.664 local terms energy: -272.958475 where: bonds (distance) C4'-P energy: -54.128 bonds (distance) P-C4' energy: -52.145 flat angles C4'-P-C4' energy: -55.918 flat angles P-C4'-P energy: -32.092 tors. eta vs tors. theta energy: -78.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -772.568496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.568496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.568496 (E_RNA) where: Base-Base interactions energy: -509.210 where: short stacking energy: -255.679 Base-Backbone interact. energy: -0.224 local terms energy: -263.133979 where: bonds (distance) C4'-P energy: -41.667 bonds (distance) P-C4' energy: -48.604 flat angles C4'-P-C4' energy: -53.200 flat angles P-C4'-P energy: -42.725 tors. eta vs tors. theta energy: -76.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -727.203413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.203413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.203413 (E_RNA) where: Base-Base interactions energy: -475.786 where: short stacking energy: -237.665 Base-Backbone interact. energy: -1.680 local terms energy: -249.737398 where: bonds (distance) C4'-P energy: -37.529 bonds (distance) P-C4' energy: -47.829 flat angles C4'-P-C4' energy: -58.320 flat angles P-C4'-P energy: -35.130 tors. eta vs tors. theta energy: -70.929 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: 3 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -628.641116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.641116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.641116 (E_RNA) where: Base-Base interactions energy: -433.902 where: short stacking energy: -175.804 Base-Backbone interact. energy: 0.383 local terms energy: -195.121942 where: bonds (distance) C4'-P energy: -45.285 bonds (distance) P-C4' energy: -39.850 flat angles C4'-P-C4' energy: -46.642 flat angles P-C4'-P energy: -31.411 tors. eta vs tors. theta energy: -31.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -608.582057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.582057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.582057 (E_RNA) where: Base-Base interactions energy: -394.803 where: short stacking energy: -180.553 Base-Backbone interact. energy: -0.588 local terms energy: -213.190936 where: bonds (distance) C4'-P energy: -31.040 bonds (distance) P-C4' energy: -44.064 flat angles C4'-P-C4' energy: -51.980 flat angles P-C4'-P energy: -39.728 tors. eta vs tors. theta energy: -46.378 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: 6 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -521.813546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.813546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.813546 (E_RNA) where: Base-Base interactions energy: -330.514 where: short stacking energy: -156.760 Base-Backbone interact. energy: -0.777 local terms energy: -190.523300 where: bonds (distance) C4'-P energy: -41.135 bonds (distance) P-C4' energy: -45.993 flat angles C4'-P-C4' energy: -48.979 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -37.011 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: 1 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -503.707460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.707460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.707460 (E_RNA) where: Base-Base interactions energy: -316.145 where: short stacking energy: -154.578 Base-Backbone interact. energy: -1.449 local terms energy: -186.113685 where: bonds (distance) C4'-P energy: -37.974 bonds (distance) P-C4' energy: -46.136 flat angles C4'-P-C4' energy: -45.922 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -38.398 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: 9 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -326.398112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.398112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.398112 (E_RNA) where: Base-Base interactions energy: -178.768 where: short stacking energy: -86.954 Base-Backbone interact. energy: -1.178 local terms energy: -146.452415 where: bonds (distance) C4'-P energy: -48.550 bonds (distance) P-C4' energy: -47.863 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: 5.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -299.574636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.574636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.574636 (E_RNA) where: Base-Base interactions energy: -129.131 where: short stacking energy: -88.006 Base-Backbone interact. energy: 0.315 local terms energy: -170.758955 where: bonds (distance) C4'-P energy: -43.067 bonds (distance) P-C4' energy: -41.689 flat angles C4'-P-C4' energy: -47.940 flat angles P-C4'-P energy: -30.590 tors. eta vs tors. theta energy: -7.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -268.124939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.124939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.124939 (E_RNA) where: Base-Base interactions energy: -133.915 where: short stacking energy: -71.440 Base-Backbone interact. energy: 3.651 local terms energy: -137.860509 where: bonds (distance) C4'-P energy: -43.704 bonds (distance) P-C4' energy: -47.353 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -1.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -790.870608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.870608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.870608 (E_RNA) where: Base-Base interactions energy: -523.538 where: short stacking energy: -248.683 Base-Backbone interact. energy: -0.102 local terms energy: -267.230747 where: bonds (distance) C4'-P energy: -46.242 bonds (distance) P-C4' energy: -51.885 flat angles C4'-P-C4' energy: -55.872 flat angles P-C4'-P energy: -36.985 tors. eta vs tors. theta energy: -76.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -774.610902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.610902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.610902 (E_RNA) where: Base-Base interactions energy: -523.185 where: short stacking energy: -231.934 Base-Backbone interact. energy: -2.214 local terms energy: -249.212230 where: bonds (distance) C4'-P energy: -47.024 bonds (distance) P-C4' energy: -49.473 flat angles C4'-P-C4' energy: -53.311 flat angles P-C4'-P energy: -34.729 tors. eta vs tors. theta energy: -64.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -727.451591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.451591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.451591 (E_RNA) where: Base-Base interactions energy: -476.040 where: short stacking energy: -236.734 Base-Backbone interact. energy: -0.655 local terms energy: -250.756452 where: bonds (distance) C4'-P energy: -47.228 bonds (distance) P-C4' energy: -48.518 flat angles C4'-P-C4' energy: -50.307 flat angles P-C4'-P energy: -31.305 tors. eta vs tors. theta energy: -73.397 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: 4, replica: 3 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -634.258060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.258060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.258060 (E_RNA) where: Base-Base interactions energy: -428.477 where: short stacking energy: -176.690 Base-Backbone interact. energy: -0.647 local terms energy: -205.134167 where: bonds (distance) C4'-P energy: -50.562 bonds (distance) P-C4' energy: -38.483 flat angles C4'-P-C4' energy: -54.638 flat angles P-C4'-P energy: -26.561 tors. eta vs tors. theta energy: -34.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -609.990873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.990873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.990873 (E_RNA) where: Base-Base interactions energy: -382.814 where: short stacking energy: -174.648 Base-Backbone interact. energy: 0.527 local terms energy: -227.703324 where: bonds (distance) C4'-P energy: -47.436 bonds (distance) P-C4' energy: -49.228 flat angles C4'-P-C4' energy: -46.704 flat angles P-C4'-P energy: -28.343 tors. eta vs tors. theta energy: -55.992 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: 172 Temperature: 1.150000 Total energy: -546.272757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.272757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.272757 (E_RNA) where: Base-Base interactions energy: -353.555 where: short stacking energy: -166.725 Base-Backbone interact. energy: 2.069 local terms energy: -194.787057 where: bonds (distance) C4'-P energy: -40.476 bonds (distance) P-C4' energy: -39.563 flat angles C4'-P-C4' energy: -48.909 flat angles P-C4'-P energy: -30.147 tors. eta vs tors. theta energy: -35.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -473.674654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.674654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.674654 (E_RNA) where: Base-Base interactions energy: -300.253 where: short stacking energy: -150.576 Base-Backbone interact. energy: 0.066 local terms energy: -173.486891 where: bonds (distance) C4'-P energy: -40.175 bonds (distance) P-C4' energy: -39.929 flat angles C4'-P-C4' energy: -42.096 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -31.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -300.322115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.322115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.322115 (E_RNA) where: Base-Base interactions energy: -129.011 where: short stacking energy: -82.829 Base-Backbone interact. energy: -1.594 local terms energy: -169.717198 where: bonds (distance) C4'-P energy: -44.539 bonds (distance) P-C4' energy: -44.238 flat angles C4'-P-C4' energy: -39.989 flat angles P-C4'-P energy: -29.649 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: 5 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -288.979611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.979611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.979611 (E_RNA) where: Base-Base interactions energy: -134.505 where: short stacking energy: -73.838 Base-Backbone interact. energy: -1.659 local terms energy: -152.815393 where: bonds (distance) C4'-P energy: -46.142 bonds (distance) P-C4' energy: -43.358 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -4.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -212.964317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.964317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.964317 (E_RNA) where: Base-Base interactions energy: -82.273 where: short stacking energy: -58.644 Base-Backbone interact. energy: -0.989 local terms energy: -129.702985 where: bonds (distance) C4'-P energy: -38.101 bonds (distance) P-C4' energy: -37.526 flat angles C4'-P-C4' energy: -37.922 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: 0.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -806.455902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.455902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.455902 (E_RNA) where: Base-Base interactions energy: -541.573 where: short stacking energy: -254.788 Base-Backbone interact. energy: 0.642 local terms energy: -265.525203 where: bonds (distance) C4'-P energy: -42.419 bonds (distance) P-C4' energy: -50.401 flat angles C4'-P-C4' energy: -54.958 flat angles P-C4'-P energy: -37.849 tors. eta vs tors. theta energy: -79.898 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: 2, replica: 8 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -740.316661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.316661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.316661 (E_RNA) where: Base-Base interactions energy: -482.862 where: short stacking energy: -243.177 Base-Backbone interact. energy: -0.381 local terms energy: -257.073484 where: bonds (distance) C4'-P energy: -52.697 bonds (distance) P-C4' energy: -49.335 flat angles C4'-P-C4' energy: -49.489 flat angles P-C4'-P energy: -35.373 tors. eta vs tors. theta energy: -70.180 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: 3, replica: 10 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -758.165267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.165267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.165267 (E_RNA) where: Base-Base interactions energy: -510.733 where: short stacking energy: -233.138 Base-Backbone interact. energy: 0.465 local terms energy: -247.896448 where: bonds (distance) C4'-P energy: -44.417 bonds (distance) P-C4' energy: -53.696 flat angles C4'-P-C4' energy: -54.567 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -68.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -613.379030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.379030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.379030 (E_RNA) where: Base-Base interactions energy: -388.815 where: short stacking energy: -174.539 Base-Backbone interact. energy: -0.883 local terms energy: -223.680095 where: bonds (distance) C4'-P energy: -42.884 bonds (distance) P-C4' energy: -51.951 flat angles C4'-P-C4' energy: -47.372 flat angles P-C4'-P energy: -37.921 tors. eta vs tors. theta energy: -43.552 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: 3 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -626.125962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.125962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.125962 (E_RNA) where: Base-Base interactions energy: -423.218 where: short stacking energy: -169.041 Base-Backbone interact. energy: 0.241 local terms energy: -203.148684 where: bonds (distance) C4'-P energy: -45.369 bonds (distance) P-C4' energy: -41.286 flat angles C4'-P-C4' energy: -46.429 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -48.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -511.435395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.435395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.435395 (E_RNA) where: Base-Base interactions energy: -335.696 where: short stacking energy: -167.479 Base-Backbone interact. energy: -0.187 local terms energy: -175.551958 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -40.234 flat angles C4'-P-C4' energy: -46.862 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -37.706 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: 173 Temperature: 1.200000 Total energy: -482.913895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.913895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.913895 (E_RNA) where: Base-Base interactions energy: -290.265 where: short stacking energy: -143.820 Base-Backbone interact. energy: -1.225 local terms energy: -191.423963 where: bonds (distance) C4'-P energy: -44.398 bonds (distance) P-C4' energy: -42.792 flat angles C4'-P-C4' energy: -43.350 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -33.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -369.273121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.273121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.273121 (E_RNA) where: Base-Base interactions energy: -196.775 where: short stacking energy: -107.210 Base-Backbone interact. energy: -0.515 local terms energy: -171.983630 where: bonds (distance) C4'-P energy: -39.701 bonds (distance) P-C4' energy: -50.503 flat angles C4'-P-C4' energy: -38.857 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -16.562 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: 9, replica: 5 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -289.847705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.847705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.847705 (E_RNA) where: Base-Base interactions energy: -149.512 where: short stacking energy: -84.278 Base-Backbone interact. energy: 0.276 local terms energy: -140.611727 where: bonds (distance) C4'-P energy: -40.484 bonds (distance) P-C4' energy: -42.740 flat angles C4'-P-C4' energy: -40.855 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: -2.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -226.753702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.753702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.753702 (E_RNA) where: Base-Base interactions energy: -86.767 where: short stacking energy: -66.915 Base-Backbone interact. energy: -0.970 local terms energy: -139.017544 where: bonds (distance) C4'-P energy: -42.233 bonds (distance) P-C4' energy: -47.891 flat angles C4'-P-C4' energy: -24.887 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: 0.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -786.743159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.743159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.743159 (E_RNA) where: Base-Base interactions energy: -525.692 where: short stacking energy: -246.358 Base-Backbone interact. energy: -0.528 local terms energy: -260.523512 where: bonds (distance) C4'-P energy: -50.909 bonds (distance) P-C4' energy: -47.493 flat angles C4'-P-C4' energy: -52.338 flat angles P-C4'-P energy: -38.793 tors. eta vs tors. theta energy: -70.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -743.580355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.580355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.580355 (E_RNA) where: Base-Base interactions energy: -488.791 where: short stacking energy: -256.419 Base-Backbone interact. energy: -0.064 local terms energy: -254.724947 where: bonds (distance) C4'-P energy: -51.429 bonds (distance) P-C4' energy: -50.021 flat angles C4'-P-C4' energy: -49.618 flat angles P-C4'-P energy: -28.141 tors. eta vs tors. theta energy: -75.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -727.635234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.635234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.635234 (E_RNA) where: Base-Base interactions energy: -484.754 where: short stacking energy: -239.346 Base-Backbone interact. energy: -0.850 local terms energy: -242.031110 where: bonds (distance) C4'-P energy: -47.249 bonds (distance) P-C4' energy: -47.494 flat angles C4'-P-C4' energy: -53.035 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -67.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -618.918757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.918757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.918757 (E_RNA) where: Base-Base interactions energy: -409.361 where: short stacking energy: -187.055 Base-Backbone interact. energy: 2.090 local terms energy: -211.647291 where: bonds (distance) C4'-P energy: -41.560 bonds (distance) P-C4' energy: -46.397 flat angles C4'-P-C4' energy: -46.107 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -51.653 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: 6 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -551.892122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.892122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.892122 (E_RNA) where: Base-Base interactions energy: -358.021 where: short stacking energy: -176.547 Base-Backbone interact. energy: 1.719 local terms energy: -195.589571 where: bonds (distance) C4'-P energy: -44.488 bonds (distance) P-C4' energy: -37.426 flat angles C4'-P-C4' energy: -47.199 flat angles P-C4'-P energy: -28.720 tors. eta vs tors. theta energy: -37.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -604.380755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.380755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.380755 (E_RNA) where: Base-Base interactions energy: -428.534 where: short stacking energy: -177.110 Base-Backbone interact. energy: 2.470 local terms energy: -178.316634 where: bonds (distance) C4'-P energy: -37.913 bonds (distance) P-C4' energy: -40.170 flat angles C4'-P-C4' energy: -44.680 flat angles P-C4'-P energy: -30.421 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: 7, replica: 1 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -477.574542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.574542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.574542 (E_RNA) where: Base-Base interactions energy: -279.530 where: short stacking energy: -141.855 Base-Backbone interact. energy: -1.358 local terms energy: -196.687239 where: bonds (distance) C4'-P energy: -43.350 bonds (distance) P-C4' energy: -41.432 flat angles C4'-P-C4' energy: -45.475 flat angles P-C4'-P energy: -29.003 tors. eta vs tors. theta energy: -37.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -341.425634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.425634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.425634 (E_RNA) where: Base-Base interactions energy: -188.206 where: short stacking energy: -110.796 Base-Backbone interact. energy: -1.133 local terms energy: -152.086203 where: bonds (distance) C4'-P energy: -33.601 bonds (distance) P-C4' energy: -35.548 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -21.553 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: 5 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -282.325480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.325480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.325480 (E_RNA) where: Base-Base interactions energy: -134.821 where: short stacking energy: -78.310 Base-Backbone interact. energy: -1.934 local terms energy: -145.570976 where: bonds (distance) C4'-P energy: -50.214 bonds (distance) P-C4' energy: -40.412 flat angles C4'-P-C4' energy: -39.897 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: 3.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -205.064235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.064235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.064235 (E_RNA) where: Base-Base interactions energy: -72.871 where: short stacking energy: -70.167 Base-Backbone interact. energy: -0.182 local terms energy: -132.011761 where: bonds (distance) C4'-P energy: -39.557 bonds (distance) P-C4' energy: -46.505 flat angles C4'-P-C4' energy: -40.812 flat angles P-C4'-P energy: -2.234 tors. eta vs tors. theta energy: -2.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -796.775545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.775545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.775545 (E_RNA) where: Base-Base interactions energy: -538.168 where: short stacking energy: -253.169 Base-Backbone interact. energy: -1.287 local terms energy: -257.321043 where: bonds (distance) C4'-P energy: -47.925 bonds (distance) P-C4' energy: -43.318 flat angles C4'-P-C4' energy: -57.447 flat angles P-C4'-P energy: -39.811 tors. eta vs tors. theta energy: -68.820 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: 8 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -768.627335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.627335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.627335 (E_RNA) where: Base-Base interactions energy: -500.931 where: short stacking energy: -242.177 Base-Backbone interact. energy: -1.944 local terms energy: -265.752891 where: bonds (distance) C4'-P energy: -48.033 bonds (distance) P-C4' energy: -47.182 flat angles C4'-P-C4' energy: -55.606 flat angles P-C4'-P energy: -34.318 tors. eta vs tors. theta energy: -80.614 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: 10 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -706.593625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.593625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.593625 (E_RNA) where: Base-Base interactions energy: -464.836 where: short stacking energy: -213.401 Base-Backbone interact. energy: -0.624 local terms energy: -241.134287 where: bonds (distance) C4'-P energy: -43.255 bonds (distance) P-C4' energy: -51.833 flat angles C4'-P-C4' energy: -53.582 flat angles P-C4'-P energy: -32.939 tors. eta vs tors. theta energy: -59.525 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: 4 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -634.316825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.316825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.316825 (E_RNA) where: Base-Base interactions energy: -408.243 where: short stacking energy: -193.237 Base-Backbone interact. energy: 0.332 local terms energy: -226.405261 where: bonds (distance) C4'-P energy: -42.452 bonds (distance) P-C4' energy: -49.407 flat angles C4'-P-C4' energy: -47.159 flat angles P-C4'-P energy: -44.157 tors. eta vs tors. theta energy: -43.230 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: 6 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -541.550850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.550850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.550850 (E_RNA) where: Base-Base interactions energy: -344.356 where: short stacking energy: -159.247 Base-Backbone interact. energy: 1.236 local terms energy: -198.430658 where: bonds (distance) C4'-P energy: -36.682 bonds (distance) P-C4' energy: -50.608 flat angles C4'-P-C4' energy: -35.046 flat angles P-C4'-P energy: -33.663 tors. eta vs tors. theta energy: -42.432 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: 3 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -586.818142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.818142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.818142 (E_RNA) where: Base-Base interactions energy: -390.941 where: short stacking energy: -168.074 Base-Backbone interact. energy: 0.256 local terms energy: -196.133430 where: bonds (distance) C4'-P energy: -38.346 bonds (distance) P-C4' energy: -42.892 flat angles C4'-P-C4' energy: -48.817 flat angles P-C4'-P energy: -27.928 tors. eta vs tors. theta energy: -38.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -483.236360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.236360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.236360 (E_RNA) where: Base-Base interactions energy: -290.722 where: short stacking energy: -142.723 Base-Backbone interact. energy: 3.874 local terms energy: -196.388632 where: bonds (distance) C4'-P energy: -40.843 bonds (distance) P-C4' energy: -50.134 flat angles C4'-P-C4' energy: -53.944 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -27.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -287.830095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.830095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.830095 (E_RNA) where: Base-Base interactions energy: -130.700 where: short stacking energy: -72.973 Base-Backbone interact. energy: -0.688 local terms energy: -156.442595 where: bonds (distance) C4'-P energy: -47.429 bonds (distance) P-C4' energy: -50.419 flat angles C4'-P-C4' energy: -44.460 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: 3.755 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: 9 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -313.274833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.274833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.274833 (E_RNA) where: Base-Base interactions energy: -148.852 where: short stacking energy: -95.153 Base-Backbone interact. energy: 3.040 local terms energy: -167.462911 where: bonds (distance) C4'-P energy: -46.455 bonds (distance) P-C4' energy: -51.510 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -13.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -259.819864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.819864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.819864 (E_RNA) where: Base-Base interactions energy: -120.300 where: short stacking energy: -77.634 Base-Backbone interact. energy: 0.899 local terms energy: -140.418828 where: bonds (distance) C4'-P energy: -41.688 bonds (distance) P-C4' energy: -45.514 flat angles C4'-P-C4' energy: -36.738 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -2.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -801.482660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.482660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.482660 (E_RNA) where: Base-Base interactions energy: -528.021 where: short stacking energy: -253.726 Base-Backbone interact. energy: -0.581 local terms energy: -272.880477 where: bonds (distance) C4'-P energy: -44.809 bonds (distance) P-C4' energy: -48.542 flat angles C4'-P-C4' energy: -57.494 flat angles P-C4'-P energy: -39.582 tors. eta vs tors. theta energy: -82.453 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: 2, replica: 8 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -738.934793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.934793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.934793 (E_RNA) where: Base-Base interactions energy: -484.493 where: short stacking energy: -235.405 Base-Backbone interact. energy: -0.391 local terms energy: -254.049939 where: bonds (distance) C4'-P energy: -47.495 bonds (distance) P-C4' energy: -47.642 flat angles C4'-P-C4' energy: -56.518 flat angles P-C4'-P energy: -35.110 tors. eta vs tors. theta energy: -67.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -736.636376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.636376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.636376 (E_RNA) where: Base-Base interactions energy: -486.789 where: short stacking energy: -224.449 Base-Backbone interact. energy: 1.911 local terms energy: -251.758564 where: bonds (distance) C4'-P energy: -45.337 bonds (distance) P-C4' energy: -45.483 flat angles C4'-P-C4' energy: -52.255 flat angles P-C4'-P energy: -38.682 tors. eta vs tors. theta energy: -70.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -611.183431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.183431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.183431 (E_RNA) where: Base-Base interactions energy: -386.688 where: short stacking energy: -190.314 Base-Backbone interact. energy: -0.279 local terms energy: -224.216543 where: bonds (distance) C4'-P energy: -46.239 bonds (distance) P-C4' energy: -44.608 flat angles C4'-P-C4' energy: -55.186 flat angles P-C4'-P energy: -34.853 tors. eta vs tors. theta energy: -43.332 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: 5, replica: 3 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -596.078009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.078009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.078009 (E_RNA) where: Base-Base interactions energy: -390.422 where: short stacking energy: -173.597 Base-Backbone interact. energy: 0.369 local terms energy: -206.025564 where: bonds (distance) C4'-P energy: -38.640 bonds (distance) P-C4' energy: -46.548 flat angles C4'-P-C4' energy: -38.827 flat angles P-C4'-P energy: -36.680 tors. eta vs tors. theta energy: -45.331 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: 6 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -525.339061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.339061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.339061 (E_RNA) where: Base-Base interactions energy: -325.311 where: short stacking energy: -145.164 Base-Backbone interact. energy: -0.801 local terms energy: -199.227254 where: bonds (distance) C4'-P energy: -41.533 bonds (distance) P-C4' energy: -44.385 flat angles C4'-P-C4' energy: -50.467 flat angles P-C4'-P energy: -28.712 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: 7, replica: 1 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -475.114052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.114052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.114052 (E_RNA) where: Base-Base interactions energy: -294.103 where: short stacking energy: -154.439 Base-Backbone interact. energy: 4.466 local terms energy: -185.477825 where: bonds (distance) C4'-P energy: -36.308 bonds (distance) P-C4' energy: -46.092 flat angles C4'-P-C4' energy: -41.766 flat angles P-C4'-P energy: -29.473 tors. eta vs tors. theta energy: -31.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -301.488374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.488374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.488374 (E_RNA) where: Base-Base interactions energy: -151.213 where: short stacking energy: -89.814 Base-Backbone interact. energy: -0.942 local terms energy: -149.333060 where: bonds (distance) C4'-P energy: -39.497 bonds (distance) P-C4' energy: -48.660 flat angles C4'-P-C4' energy: -45.589 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: 2.716 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: 9, replica: 9 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -312.646429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.646429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.646429 (E_RNA) where: Base-Base interactions energy: -156.271 where: short stacking energy: -91.021 Base-Backbone interact. energy: -0.675 local terms energy: -155.700756 where: bonds (distance) C4'-P energy: -40.364 bonds (distance) P-C4' energy: -39.845 flat angles C4'-P-C4' energy: -40.709 flat angles P-C4'-P energy: -26.311 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: 10, replica: 2 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -265.204526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.204526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.204526 (E_RNA) where: Base-Base interactions energy: -113.497 where: short stacking energy: -68.382 Base-Backbone interact. energy: -0.235 local terms energy: -151.472351 where: bonds (distance) C4'-P energy: -49.024 bonds (distance) P-C4' energy: -38.357 flat angles C4'-P-C4' energy: -38.569 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -2.185 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: 7 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -801.927439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.927439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.927439 (E_RNA) where: Base-Base interactions energy: -527.278 where: short stacking energy: -245.855 Base-Backbone interact. energy: -0.699 local terms energy: -273.950171 where: bonds (distance) C4'-P energy: -51.685 bonds (distance) P-C4' energy: -50.015 flat angles C4'-P-C4' energy: -57.627 flat angles P-C4'-P energy: -36.441 tors. eta vs tors. theta energy: -78.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -748.235690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.235690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.235690 (E_RNA) where: Base-Base interactions energy: -496.423 where: short stacking energy: -237.045 Base-Backbone interact. energy: 0.355 local terms energy: -252.166882 where: bonds (distance) C4'-P energy: -47.830 bonds (distance) P-C4' energy: -49.115 flat angles C4'-P-C4' energy: -50.931 flat angles P-C4'-P energy: -39.372 tors. eta vs tors. theta energy: -64.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -733.551926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.551926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.551926 (E_RNA) where: Base-Base interactions energy: -478.773 where: short stacking energy: -237.243 Base-Backbone interact. energy: -0.871 local terms energy: -253.907885 where: bonds (distance) C4'-P energy: -48.677 bonds (distance) P-C4' energy: -44.644 flat angles C4'-P-C4' energy: -56.570 flat angles P-C4'-P energy: -33.242 tors. eta vs tors. theta energy: -70.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -608.811026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.811026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.811026 (E_RNA) where: Base-Base interactions energy: -403.861 where: short stacking energy: -170.451 Base-Backbone interact. energy: 3.598 local terms energy: -208.548488 where: bonds (distance) C4'-P energy: -50.170 bonds (distance) P-C4' energy: -49.132 flat angles C4'-P-C4' energy: -44.245 flat angles P-C4'-P energy: -31.477 tors. eta vs tors. theta energy: -33.524 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: 4 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -587.820402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.820402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.820402 (E_RNA) where: Base-Base interactions energy: -380.033 where: short stacking energy: -178.223 Base-Backbone interact. energy: 0.601 local terms energy: -208.388432 where: bonds (distance) C4'-P energy: -53.717 bonds (distance) P-C4' energy: -42.252 flat angles C4'-P-C4' energy: -40.856 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -45.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -501.497706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.497706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.497706 (E_RNA) where: Base-Base interactions energy: -298.891 where: short stacking energy: -151.381 Base-Backbone interact. energy: -2.559 local terms energy: -200.047617 where: bonds (distance) C4'-P energy: -44.596 bonds (distance) P-C4' energy: -52.177 flat angles C4'-P-C4' energy: -46.978 flat angles P-C4'-P energy: -28.621 tors. eta vs tors. theta energy: -27.677 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: 7, replica: 6 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -500.553057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.553057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.553057 (E_RNA) where: Base-Base interactions energy: -304.257 where: short stacking energy: -145.824 Base-Backbone interact. energy: -0.655 local terms energy: -195.641382 where: bonds (distance) C4'-P energy: -39.211 bonds (distance) P-C4' energy: -45.733 flat angles C4'-P-C4' energy: -43.812 flat angles P-C4'-P energy: -32.596 tors. eta vs tors. theta energy: -34.290 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: 5 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -339.385362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.385362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.385362 (E_RNA) where: Base-Base interactions energy: -184.177 where: short stacking energy: -95.849 Base-Backbone interact. energy: -1.170 local terms energy: -154.037951 where: bonds (distance) C4'-P energy: -42.805 bonds (distance) P-C4' energy: -38.397 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -18.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -291.580399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.580399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.580399 (E_RNA) where: Base-Base interactions energy: -146.645 where: short stacking energy: -94.565 Base-Backbone interact. energy: 3.511 local terms energy: -148.446849 where: bonds (distance) C4'-P energy: -42.636 bonds (distance) P-C4' energy: -44.853 flat angles C4'-P-C4' energy: -37.779 flat angles P-C4'-P energy: -9.058 tors. eta vs tors. theta energy: -14.121 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: 2 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -284.953886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.953886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.953886 (E_RNA) where: Base-Base interactions energy: -127.647 where: short stacking energy: -76.147 Base-Backbone interact. energy: -0.118 local terms energy: -157.189370 where: bonds (distance) C4'-P energy: -42.180 bonds (distance) P-C4' energy: -40.491 flat angles C4'-P-C4' energy: -47.301 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -2.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -796.671211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.671211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.671211 (E_RNA) where: Base-Base interactions energy: -533.107 where: short stacking energy: -265.082 Base-Backbone interact. energy: -0.685 local terms energy: -262.878915 where: bonds (distance) C4'-P energy: -43.173 bonds (distance) P-C4' energy: -48.147 flat angles C4'-P-C4' energy: -55.549 flat angles P-C4'-P energy: -36.192 tors. eta vs tors. theta energy: -79.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -749.646351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.646351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.646351 (E_RNA) where: Base-Base interactions energy: -491.910 where: short stacking energy: -227.832 Base-Backbone interact. energy: -0.708 local terms energy: -257.028032 where: bonds (distance) C4'-P energy: -52.640 bonds (distance) P-C4' energy: -49.233 flat angles C4'-P-C4' energy: -50.242 flat angles P-C4'-P energy: -34.354 tors. eta vs tors. theta energy: -70.558 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: 178 Temperature: 1.000000 Total energy: -726.051637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.051637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.051637 (E_RNA) where: Base-Base interactions energy: -477.056 where: short stacking energy: -233.917 Base-Backbone interact. energy: 0.661 local terms energy: -249.656132 where: bonds (distance) C4'-P energy: -44.855 bonds (distance) P-C4' energy: -48.632 flat angles C4'-P-C4' energy: -53.613 flat angles P-C4'-P energy: -32.379 tors. eta vs tors. theta energy: -70.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -620.772948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.772948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.772948 (E_RNA) where: Base-Base interactions energy: -407.125 where: short stacking energy: -180.929 Base-Backbone interact. energy: -2.603 local terms energy: -211.044952 where: bonds (distance) C4'-P energy: -47.334 bonds (distance) P-C4' energy: -48.844 flat angles C4'-P-C4' energy: -49.345 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -42.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -588.312327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.312327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.312327 (E_RNA) where: Base-Base interactions energy: -384.905 where: short stacking energy: -179.891 Base-Backbone interact. energy: 0.515 local terms energy: -203.922329 where: bonds (distance) C4'-P energy: -34.603 bonds (distance) P-C4' energy: -48.592 flat angles C4'-P-C4' energy: -47.448 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -46.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -509.083569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.083569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.083569 (E_RNA) where: Base-Base interactions energy: -312.290 where: short stacking energy: -150.131 Base-Backbone interact. energy: -1.063 local terms energy: -195.730855 where: bonds (distance) C4'-P energy: -35.556 bonds (distance) P-C4' energy: -50.964 flat angles C4'-P-C4' energy: -46.297 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -37.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -464.345265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.345265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.345265 (E_RNA) where: Base-Base interactions energy: -274.320 where: short stacking energy: -132.459 Base-Backbone interact. energy: 0.930 local terms energy: -190.955287 where: bonds (distance) C4'-P energy: -50.978 bonds (distance) P-C4' energy: -43.219 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -33.976 tors. eta vs tors. theta energy: -28.809 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: 5 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -297.023284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.023284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.023284 (E_RNA) where: Base-Base interactions energy: -144.869 where: short stacking energy: -84.514 Base-Backbone interact. energy: -1.231 local terms energy: -150.923982 where: bonds (distance) C4'-P energy: -51.730 bonds (distance) P-C4' energy: -46.899 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -0.352 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: 9 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -292.787315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.787315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.787315 (E_RNA) where: Base-Base interactions energy: -141.848 where: short stacking energy: -93.698 Base-Backbone interact. energy: -0.601 local terms energy: -150.337600 where: bonds (distance) C4'-P energy: -31.406 bonds (distance) P-C4' energy: -44.392 flat angles C4'-P-C4' energy: -47.514 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -5.943 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: 2 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -285.170169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.170169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.170169 (E_RNA) where: Base-Base interactions energy: -129.838 where: short stacking energy: -81.550 Base-Backbone interact. energy: -1.246 local terms energy: -154.085863 where: bonds (distance) C4'-P energy: -36.896 bonds (distance) P-C4' energy: -47.530 flat angles C4'-P-C4' energy: -39.598 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -6.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -806.752699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.752699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.752699 (E_RNA) where: Base-Base interactions energy: -528.104 where: short stacking energy: -268.045 Base-Backbone interact. energy: -0.146 local terms energy: -278.502608 where: bonds (distance) C4'-P energy: -48.325 bonds (distance) P-C4' energy: -48.550 flat angles C4'-P-C4' energy: -58.685 flat angles P-C4'-P energy: -42.627 tors. eta vs tors. theta energy: -80.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -762.594885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.594885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.594885 (E_RNA) where: Base-Base interactions energy: -494.517 where: short stacking energy: -226.079 Base-Backbone interact. energy: -1.211 local terms energy: -266.867422 where: bonds (distance) C4'-P energy: -51.845 bonds (distance) P-C4' energy: -52.520 flat angles C4'-P-C4' energy: -55.733 flat angles P-C4'-P energy: -38.940 tors. eta vs tors. theta energy: -67.829 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: 8 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -727.050187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.050187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.050187 (E_RNA) where: Base-Base interactions energy: -475.980 where: short stacking energy: -238.201 Base-Backbone interact. energy: -0.235 local terms energy: -250.835587 where: bonds (distance) C4'-P energy: -43.345 bonds (distance) P-C4' energy: -53.123 flat angles C4'-P-C4' energy: -52.629 flat angles P-C4'-P energy: -34.438 tors. eta vs tors. theta energy: -67.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -628.288601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.288601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.288601 (E_RNA) where: Base-Base interactions energy: -408.777 where: short stacking energy: -200.978 Base-Backbone interact. energy: 0.796 local terms energy: -220.307496 where: bonds (distance) C4'-P energy: -42.490 bonds (distance) P-C4' energy: -48.833 flat angles C4'-P-C4' energy: -43.456 flat angles P-C4'-P energy: -35.814 tors. eta vs tors. theta energy: -49.714 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: 3 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -606.467059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.467059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.467059 (E_RNA) where: Base-Base interactions energy: -404.015 where: short stacking energy: -170.376 Base-Backbone interact. energy: -1.790 local terms energy: -200.662335 where: bonds (distance) C4'-P energy: -43.618 bonds (distance) P-C4' energy: -41.395 flat angles C4'-P-C4' energy: -46.393 flat angles P-C4'-P energy: -30.965 tors. eta vs tors. theta energy: -38.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -518.448726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.448726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.448726 (E_RNA) where: Base-Base interactions energy: -316.748 where: short stacking energy: -151.367 Base-Backbone interact. energy: -2.331 local terms energy: -199.369838 where: bonds (distance) C4'-P energy: -42.129 bonds (distance) P-C4' energy: -40.535 flat angles C4'-P-C4' energy: -48.743 flat angles P-C4'-P energy: -27.860 tors. eta vs tors. theta energy: -40.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -407.579205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.579205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.579205 (E_RNA) where: Base-Base interactions energy: -230.524 where: short stacking energy: -118.642 Base-Backbone interact. energy: -0.154 local terms energy: -176.901204 where: bonds (distance) C4'-P energy: -50.695 bonds (distance) P-C4' energy: -40.042 flat angles C4'-P-C4' energy: -43.859 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -20.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -375.013180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.013180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.013180 (E_RNA) where: Base-Base interactions energy: -196.492 where: short stacking energy: -123.612 Base-Backbone interact. energy: 2.741 local terms energy: -181.261374 where: bonds (distance) C4'-P energy: -37.758 bonds (distance) P-C4' energy: -48.797 flat angles C4'-P-C4' energy: -44.854 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -23.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -289.385307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.385307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.385307 (E_RNA) where: Base-Base interactions energy: -145.148 where: short stacking energy: -71.111 Base-Backbone interact. energy: -1.432 local terms energy: -142.805885 where: bonds (distance) C4'-P energy: -41.413 bonds (distance) P-C4' energy: -37.355 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -8.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -263.045080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.045080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.045080 (E_RNA) where: Base-Base interactions energy: -122.855 where: short stacking energy: -69.004 Base-Backbone interact. energy: -0.706 local terms energy: -139.483993 where: bonds (distance) C4'-P energy: -37.569 bonds (distance) P-C4' energy: -39.531 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -28.495 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: 7 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -801.814318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.814318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.814318 (E_RNA) where: Base-Base interactions energy: -527.876 where: short stacking energy: -257.720 Base-Backbone interact. energy: -1.038 local terms energy: -272.900216 where: bonds (distance) C4'-P energy: -39.067 bonds (distance) P-C4' energy: -58.786 flat angles C4'-P-C4' energy: -55.515 flat angles P-C4'-P energy: -42.334 tors. eta vs tors. theta energy: -77.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -759.332926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.332926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.332926 (E_RNA) where: Base-Base interactions energy: -503.536 where: short stacking energy: -218.975 Base-Backbone interact. energy: -0.605 local terms energy: -255.192532 where: bonds (distance) C4'-P energy: -45.150 bonds (distance) P-C4' energy: -50.414 flat angles C4'-P-C4' energy: -48.356 flat angles P-C4'-P energy: -39.086 tors. eta vs tors. theta energy: -72.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -716.009830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.009830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.009830 (E_RNA) where: Base-Base interactions energy: -479.832 where: short stacking energy: -233.685 Base-Backbone interact. energy: -1.671 local terms energy: -234.506626 where: bonds (distance) C4'-P energy: -39.912 bonds (distance) P-C4' energy: -46.294 flat angles C4'-P-C4' energy: -53.373 flat angles P-C4'-P energy: -33.061 tors. eta vs tors. theta energy: -61.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -599.793193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.793193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.793193 (E_RNA) where: Base-Base interactions energy: -371.813 where: short stacking energy: -177.112 Base-Backbone interact. energy: -0.719 local terms energy: -227.260795 where: bonds (distance) C4'-P energy: -36.806 bonds (distance) P-C4' energy: -56.102 flat angles C4'-P-C4' energy: -50.921 flat angles P-C4'-P energy: -42.610 tors. eta vs tors. theta energy: -40.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -607.654769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.654769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.654769 (E_RNA) where: Base-Base interactions energy: -394.519 where: short stacking energy: -177.159 Base-Backbone interact. energy: 1.120 local terms energy: -214.255319 where: bonds (distance) C4'-P energy: -48.699 bonds (distance) P-C4' energy: -44.141 flat angles C4'-P-C4' energy: -47.039 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -51.110 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: 6, replica: 1 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -535.088519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.088519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.088519 (E_RNA) where: Base-Base interactions energy: -324.735 where: short stacking energy: -153.790 Base-Backbone interact. energy: -0.214 local terms energy: -210.139361 where: bonds (distance) C4'-P energy: -49.332 bonds (distance) P-C4' energy: -34.395 flat angles C4'-P-C4' energy: -50.895 flat angles P-C4'-P energy: -36.102 tors. eta vs tors. theta energy: -39.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -353.984171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.984171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.984171 (E_RNA) where: Base-Base interactions energy: -173.974 where: short stacking energy: -103.668 Base-Backbone interact. energy: -0.175 local terms energy: -179.835527 where: bonds (distance) C4'-P energy: -44.658 bonds (distance) P-C4' energy: -46.321 flat angles C4'-P-C4' energy: -47.576 flat angles P-C4'-P energy: -27.944 tors. eta vs tors. theta energy: -13.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -299.237858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.237858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.237858 (E_RNA) where: Base-Base interactions energy: -142.864 where: short stacking energy: -85.386 Base-Backbone interact. energy: 0.023 local terms energy: -156.397625 where: bonds (distance) C4'-P energy: -45.222 bonds (distance) P-C4' energy: -42.146 flat angles C4'-P-C4' energy: -35.624 flat angles P-C4'-P energy: -29.107 tors. eta vs tors. theta energy: -4.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -279.864408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.864408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.864408 (E_RNA) where: Base-Base interactions energy: -133.658 where: short stacking energy: -91.042 Base-Backbone interact. energy: -0.102 local terms energy: -146.104193 where: bonds (distance) C4'-P energy: -39.098 bonds (distance) P-C4' energy: -36.933 flat angles C4'-P-C4' energy: -45.430 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -3.809 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: 2 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -315.148608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.148608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.148608 (E_RNA) where: Base-Base interactions energy: -169.368 where: short stacking energy: -87.848 Base-Backbone interact. energy: 0.318 local terms energy: -146.098716 where: bonds (distance) C4'-P energy: -34.892 bonds (distance) P-C4' energy: -40.819 flat angles C4'-P-C4' energy: -40.760 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -9.124 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: 7 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -800.853234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.853234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.853234 (E_RNA) where: Base-Base interactions energy: -531.765 where: short stacking energy: -275.024 Base-Backbone interact. energy: 1.922 local terms energy: -271.009782 where: bonds (distance) C4'-P energy: -47.433 bonds (distance) P-C4' energy: -42.529 flat angles C4'-P-C4' energy: -57.577 flat angles P-C4'-P energy: -40.500 tors. eta vs tors. theta energy: -82.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -737.749681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.749681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.749681 (E_RNA) where: Base-Base interactions energy: -499.124 where: short stacking energy: -216.754 Base-Backbone interact. energy: -0.392 local terms energy: -238.233128 where: bonds (distance) C4'-P energy: -43.714 bonds (distance) P-C4' energy: -44.691 flat angles C4'-P-C4' energy: -50.389 flat angles P-C4'-P energy: -43.490 tors. eta vs tors. theta energy: -55.949 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: 10 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -721.832741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.832741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.832741 (E_RNA) where: Base-Base interactions energy: -468.720 where: short stacking energy: -198.769 Base-Backbone interact. energy: -3.033 local terms energy: -250.080119 where: bonds (distance) C4'-P energy: -54.711 bonds (distance) P-C4' energy: -52.242 flat angles C4'-P-C4' energy: -54.163 flat angles P-C4'-P energy: -33.183 tors. eta vs tors. theta energy: -55.781 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: 4, replica: 3 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -636.689313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.689313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.689313 (E_RNA) where: Base-Base interactions energy: -430.436 where: short stacking energy: -169.792 Base-Backbone interact. energy: -0.760 local terms energy: -205.493366 where: bonds (distance) C4'-P energy: -43.507 bonds (distance) P-C4' energy: -49.634 flat angles C4'-P-C4' energy: -51.922 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -36.202 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: 4 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -573.077337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.077337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.077337 (E_RNA) where: Base-Base interactions energy: -366.215 where: short stacking energy: -161.882 Base-Backbone interact. energy: -0.937 local terms energy: -205.925124 where: bonds (distance) C4'-P energy: -49.350 bonds (distance) P-C4' energy: -44.173 flat angles C4'-P-C4' energy: -46.012 flat angles P-C4'-P energy: -30.233 tors. eta vs tors. theta energy: -36.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -532.531336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.531336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.531336 (E_RNA) where: Base-Base interactions energy: -335.055 where: short stacking energy: -162.714 Base-Backbone interact. energy: -3.538 local terms energy: -193.938308 where: bonds (distance) C4'-P energy: -35.916 bonds (distance) P-C4' energy: -50.740 flat angles C4'-P-C4' energy: -47.556 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -33.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -335.158168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.158168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.158168 (E_RNA) where: Base-Base interactions energy: -180.672 where: short stacking energy: -113.249 Base-Backbone interact. energy: -1.179 local terms energy: -153.307292 where: bonds (distance) C4'-P energy: -42.682 bonds (distance) P-C4' energy: -48.014 flat angles C4'-P-C4' energy: -40.017 flat angles P-C4'-P energy: -12.737 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: 8, replica: 9 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -303.961110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.961110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.961110 (E_RNA) where: Base-Base interactions energy: -143.802 where: short stacking energy: -93.091 Base-Backbone interact. energy: -0.490 local terms energy: -159.669235 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -45.425 flat angles C4'-P-C4' energy: -48.898 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -11.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -298.979968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.979968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.979968 (E_RNA) where: Base-Base interactions energy: -151.102 where: short stacking energy: -94.499 Base-Backbone interact. energy: -0.519 local terms energy: -147.359549 where: bonds (distance) C4'-P energy: -48.670 bonds (distance) P-C4' energy: -37.787 flat angles C4'-P-C4' energy: -37.203 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -8.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -267.543281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.543281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.543281 (E_RNA) where: Base-Base interactions energy: -124.514 where: short stacking energy: -85.360 Base-Backbone interact. energy: -1.090 local terms energy: -141.939251 where: bonds (distance) C4'-P energy: -37.483 bonds (distance) P-C4' energy: -34.343 flat angles C4'-P-C4' energy: -34.679 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -13.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -800.258568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.258568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.258568 (E_RNA) where: Base-Base interactions energy: -532.401 where: short stacking energy: -263.431 Base-Backbone interact. energy: -0.256 local terms energy: -267.601571 where: bonds (distance) C4'-P energy: -49.098 bonds (distance) P-C4' energy: -47.765 flat angles C4'-P-C4' energy: -51.883 flat angles P-C4'-P energy: -37.361 tors. eta vs tors. theta energy: -81.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -741.729133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.729133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.729133 (E_RNA) where: Base-Base interactions energy: -476.992 where: short stacking energy: -246.833 Base-Backbone interact. energy: -0.342 local terms energy: -264.395373 where: bonds (distance) C4'-P energy: -53.773 bonds (distance) P-C4' energy: -47.741 flat angles C4'-P-C4' energy: -54.995 flat angles P-C4'-P energy: -34.522 tors. eta vs tors. theta energy: -73.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -746.745805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.745805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.745805 (E_RNA) where: Base-Base interactions energy: -490.459 where: short stacking energy: -223.927 Base-Backbone interact. energy: -0.420 local terms energy: -255.866679 where: bonds (distance) C4'-P energy: -53.002 bonds (distance) P-C4' energy: -44.944 flat angles C4'-P-C4' energy: -55.698 flat angles P-C4'-P energy: -31.259 tors. eta vs tors. theta energy: -70.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -643.118783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.118783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.118783 (E_RNA) where: Base-Base interactions energy: -435.196 where: short stacking energy: -196.647 Base-Backbone interact. energy: -1.818 local terms energy: -206.104928 where: bonds (distance) C4'-P energy: -40.674 bonds (distance) P-C4' energy: -49.993 flat angles C4'-P-C4' energy: -43.825 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -46.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -549.995051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.995051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.995051 (E_RNA) where: Base-Base interactions energy: -351.699 where: short stacking energy: -160.501 Base-Backbone interact. energy: -0.528 local terms energy: -197.768059 where: bonds (distance) C4'-P energy: -37.179 bonds (distance) P-C4' energy: -53.057 flat angles C4'-P-C4' energy: -45.551 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -35.481 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: 1 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -523.840347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.840347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.840347 (E_RNA) where: Base-Base interactions energy: -322.461 where: short stacking energy: -149.825 Base-Backbone interact. energy: -1.903 local terms energy: -199.476525 where: bonds (distance) C4'-P energy: -48.276 bonds (distance) P-C4' energy: -34.507 flat angles C4'-P-C4' energy: -45.024 flat angles P-C4'-P energy: -37.093 tors. eta vs tors. theta energy: -34.576 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: 6 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -396.618367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.618367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.618367 (E_RNA) where: Base-Base interactions energy: -207.626 where: short stacking energy: -120.954 Base-Backbone interact. energy: -0.626 local terms energy: -188.367087 where: bonds (distance) C4'-P energy: -41.482 bonds (distance) P-C4' energy: -54.186 flat angles C4'-P-C4' energy: -38.492 flat angles P-C4'-P energy: -27.847 tors. eta vs tors. theta energy: -26.360 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: 9 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -309.019071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.019071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.019071 (E_RNA) where: Base-Base interactions energy: -150.694 where: short stacking energy: -72.566 Base-Backbone interact. energy: -2.443 local terms energy: -155.882803 where: bonds (distance) C4'-P energy: -46.815 bonds (distance) P-C4' energy: -38.652 flat angles C4'-P-C4' energy: -35.506 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -8.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -293.153821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.153821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.153821 (E_RNA) where: Base-Base interactions energy: -136.576 where: short stacking energy: -93.760 Base-Backbone interact. energy: -0.109 local terms energy: -156.468203 where: bonds (distance) C4'-P energy: -46.951 bonds (distance) P-C4' energy: -42.755 flat angles C4'-P-C4' energy: -43.867 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: 0.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -271.985188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.985188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.985188 (E_RNA) where: Base-Base interactions energy: -125.923 where: short stacking energy: -68.385 Base-Backbone interact. energy: 3.162 local terms energy: -149.224099 where: bonds (distance) C4'-P energy: -43.084 bonds (distance) P-C4' energy: -33.855 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -30.762 tors. eta vs tors. theta energy: -9.949 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: 7 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -797.714214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.714214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.714214 (E_RNA) where: Base-Base interactions energy: -509.259 where: short stacking energy: -252.295 Base-Backbone interact. energy: -0.982 local terms energy: -287.473714 where: bonds (distance) C4'-P energy: -49.282 bonds (distance) P-C4' energy: -57.522 flat angles C4'-P-C4' energy: -58.284 flat angles P-C4'-P energy: -35.655 tors. eta vs tors. theta energy: -86.731 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: 10 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -716.341780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.341780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.341780 (E_RNA) where: Base-Base interactions energy: -475.381 where: short stacking energy: -214.931 Base-Backbone interact. energy: -0.310 local terms energy: -240.650884 where: bonds (distance) C4'-P energy: -35.268 bonds (distance) P-C4' energy: -44.731 flat angles C4'-P-C4' energy: -50.571 flat angles P-C4'-P energy: -43.662 tors. eta vs tors. theta energy: -66.420 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: 8 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -697.626455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.626455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.626455 (E_RNA) where: Base-Base interactions energy: -458.692 where: short stacking energy: -229.867 Base-Backbone interact. energy: -0.987 local terms energy: -237.947119 where: bonds (distance) C4'-P energy: -46.651 bonds (distance) P-C4' energy: -49.732 flat angles C4'-P-C4' energy: -37.850 flat angles P-C4'-P energy: -36.295 tors. eta vs tors. theta energy: -67.419 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: 4, replica: 3 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -640.104379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.104379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.104379 (E_RNA) where: Base-Base interactions energy: -434.079 where: short stacking energy: -202.126 Base-Backbone interact. energy: -0.679 local terms energy: -205.346285 where: bonds (distance) C4'-P energy: -39.423 bonds (distance) P-C4' energy: -51.691 flat angles C4'-P-C4' energy: -43.026 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -50.120 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: 4 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -576.139773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.139773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.139773 (E_RNA) where: Base-Base interactions energy: -368.133 where: short stacking energy: -164.691 Base-Backbone interact. energy: -3.533 local terms energy: -204.473847 where: bonds (distance) C4'-P energy: -41.000 bonds (distance) P-C4' energy: -53.859 flat angles C4'-P-C4' energy: -40.282 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -42.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -537.017441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.017441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.017441 (E_RNA) where: Base-Base interactions energy: -350.713 where: short stacking energy: -158.759 Base-Backbone interact. energy: 0.032 local terms energy: -186.336498 where: bonds (distance) C4'-P energy: -36.931 bonds (distance) P-C4' energy: -43.729 flat angles C4'-P-C4' energy: -37.791 flat angles P-C4'-P energy: -31.380 tors. eta vs tors. theta energy: -36.505 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: 6 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -423.173011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.173011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.173011 (E_RNA) where: Base-Base interactions energy: -247.115 where: short stacking energy: -109.554 Base-Backbone interact. energy: -1.452 local terms energy: -174.605834 where: bonds (distance) C4'-P energy: -34.688 bonds (distance) P-C4' energy: -48.133 flat angles C4'-P-C4' energy: -45.186 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -24.815 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: 5 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -295.328959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.328959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.328959 (E_RNA) where: Base-Base interactions energy: -142.410 where: short stacking energy: -92.529 Base-Backbone interact. energy: -0.833 local terms energy: -152.086045 where: bonds (distance) C4'-P energy: -32.000 bonds (distance) P-C4' energy: -44.786 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -28.475 tors. eta vs tors. theta energy: -12.318 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: 9 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -283.298575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.298575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.298575 (E_RNA) where: Base-Base interactions energy: -156.598 where: short stacking energy: -84.836 Base-Backbone interact. energy: -0.124 local terms energy: -126.576943 where: bonds (distance) C4'-P energy: -33.039 bonds (distance) P-C4' energy: -44.058 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: 0.078 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: 2 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -263.202777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.202777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.202777 (E_RNA) where: Base-Base interactions energy: -117.740 where: short stacking energy: -62.894 Base-Backbone interact. energy: 0.285 local terms energy: -145.747206 where: bonds (distance) C4'-P energy: -38.957 bonds (distance) P-C4' energy: -50.877 flat angles C4'-P-C4' energy: -36.929 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: 8.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -808.205697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.205697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.205697 (E_RNA) where: Base-Base interactions energy: -528.076 where: short stacking energy: -269.794 Base-Backbone interact. energy: -0.435 local terms energy: -279.694539 where: bonds (distance) C4'-P energy: -50.133 bonds (distance) P-C4' energy: -48.899 flat angles C4'-P-C4' energy: -59.404 flat angles P-C4'-P energy: -37.700 tors. eta vs tors. theta energy: -83.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -745.675876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.675876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.675876 (E_RNA) where: Base-Base interactions energy: -482.694 where: short stacking energy: -227.285 Base-Backbone interact. energy: -1.896 local terms energy: -261.085505 where: bonds (distance) C4'-P energy: -49.529 bonds (distance) P-C4' energy: -48.413 flat angles C4'-P-C4' energy: -58.021 flat angles P-C4'-P energy: -38.071 tors. eta vs tors. theta energy: -67.050 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: 8 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -694.525673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.525673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.525673 (E_RNA) where: Base-Base interactions energy: -445.687 where: short stacking energy: -232.034 Base-Backbone interact. energy: -0.005 local terms energy: -248.833517 where: bonds (distance) C4'-P energy: -37.866 bonds (distance) P-C4' energy: -44.049 flat angles C4'-P-C4' energy: -58.801 flat angles P-C4'-P energy: -35.932 tors. eta vs tors. theta energy: -72.185 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: 4, replica: 3 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -654.347042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.347042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.347042 (E_RNA) where: Base-Base interactions energy: -432.886 where: short stacking energy: -189.569 Base-Backbone interact. energy: 1.501 local terms energy: -222.962794 where: bonds (distance) C4'-P energy: -45.482 bonds (distance) P-C4' energy: -52.562 flat angles C4'-P-C4' energy: -49.263 flat angles P-C4'-P energy: -35.801 tors. eta vs tors. theta energy: -39.854 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: 5, replica: 1 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -535.847735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.847735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.847735 (E_RNA) where: Base-Base interactions energy: -340.608 where: short stacking energy: -158.048 Base-Backbone interact. energy: -0.677 local terms energy: -194.562915 where: bonds (distance) C4'-P energy: -41.860 bonds (distance) P-C4' energy: -41.068 flat angles C4'-P-C4' energy: -44.016 flat angles P-C4'-P energy: -31.773 tors. eta vs tors. theta energy: -35.846 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: 4 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -514.810366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.810366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.810366 (E_RNA) where: Base-Base interactions energy: -328.887 where: short stacking energy: -161.016 Base-Backbone interact. energy: -0.792 local terms energy: -185.132164 where: bonds (distance) C4'-P energy: -40.225 bonds (distance) P-C4' energy: -43.876 flat angles C4'-P-C4' energy: -45.443 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -33.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -446.393186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.393186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.393186 (E_RNA) where: Base-Base interactions energy: -247.728 where: short stacking energy: -140.462 Base-Backbone interact. energy: -1.644 local terms energy: -197.022056 where: bonds (distance) C4'-P energy: -43.947 bonds (distance) P-C4' energy: -39.474 flat angles C4'-P-C4' energy: -48.722 flat angles P-C4'-P energy: -27.726 tors. eta vs tors. theta energy: -37.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -333.013768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.013768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.013768 (E_RNA) where: Base-Base interactions energy: -156.691 where: short stacking energy: -100.877 Base-Backbone interact. energy: -0.508 local terms energy: -175.814808 where: bonds (distance) C4'-P energy: -36.266 bonds (distance) P-C4' energy: -50.720 flat angles C4'-P-C4' energy: -41.122 flat angles P-C4'-P energy: -29.087 tors. eta vs tors. theta energy: -18.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -298.088868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.088868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.088868 (E_RNA) where: Base-Base interactions energy: -155.102 where: short stacking energy: -105.899 Base-Backbone interact. energy: 0.791 local terms energy: -143.778466 where: bonds (distance) C4'-P energy: -40.706 bonds (distance) P-C4' energy: -34.621 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -14.258 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: 9 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -274.105813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.105813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.105813 (E_RNA) where: Base-Base interactions energy: -124.575 where: short stacking energy: -79.431 Base-Backbone interact. energy: 2.566 local terms energy: -152.097521 where: bonds (distance) C4'-P energy: -50.395 bonds (distance) P-C4' energy: -44.715 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -17.719 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: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -794.343119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.343119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.343119 (E_RNA) where: Base-Base interactions energy: -522.484 where: short stacking energy: -257.704 Base-Backbone interact. energy: -0.759 local terms energy: -271.100639 where: bonds (distance) C4'-P energy: -44.884 bonds (distance) P-C4' energy: -51.928 flat angles C4'-P-C4' energy: -59.385 flat angles P-C4'-P energy: -35.772 tors. eta vs tors. theta energy: -79.131 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: 10 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -725.153278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.153278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.153278 (E_RNA) where: Base-Base interactions energy: -477.008 where: short stacking energy: -231.686 Base-Backbone interact. energy: 2.459 local terms energy: -250.604513 where: bonds (distance) C4'-P energy: -39.511 bonds (distance) P-C4' energy: -42.582 flat angles C4'-P-C4' energy: -52.675 flat angles P-C4'-P energy: -40.902 tors. eta vs tors. theta energy: -74.935 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: 3, replica: 8 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -659.682072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.682072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.682072 (E_RNA) where: Base-Base interactions energy: -413.445 where: short stacking energy: -223.383 Base-Backbone interact. energy: -0.182 local terms energy: -246.055462 where: bonds (distance) C4'-P energy: -51.004 bonds (distance) P-C4' energy: -42.438 flat angles C4'-P-C4' energy: -52.372 flat angles P-C4'-P energy: -32.737 tors. eta vs tors. theta energy: -67.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -662.672868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.672868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.672868 (E_RNA) where: Base-Base interactions energy: -453.091 where: short stacking energy: -190.472 Base-Backbone interact. energy: 0.675 local terms energy: -210.257502 where: bonds (distance) C4'-P energy: -42.496 bonds (distance) P-C4' energy: -43.575 flat angles C4'-P-C4' energy: -46.962 flat angles P-C4'-P energy: -29.776 tors. eta vs tors. theta energy: -47.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -562.441422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.441422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.441422 (E_RNA) where: Base-Base interactions energy: -358.060 where: short stacking energy: -164.711 Base-Backbone interact. energy: -1.239 local terms energy: -203.141896 where: bonds (distance) C4'-P energy: -43.011 bonds (distance) P-C4' energy: -43.956 flat angles C4'-P-C4' energy: -48.307 flat angles P-C4'-P energy: -31.047 tors. eta vs tors. theta energy: -36.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -544.032242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.032242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.032242 (E_RNA) where: Base-Base interactions energy: -350.079 where: short stacking energy: -164.005 Base-Backbone interact. energy: 0.738 local terms energy: -194.691892 where: bonds (distance) C4'-P energy: -45.644 bonds (distance) P-C4' energy: -43.410 flat angles C4'-P-C4' energy: -41.416 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -37.094 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: 6 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -415.522608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.522608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.522608 (E_RNA) where: Base-Base interactions energy: -239.028 where: short stacking energy: -138.204 Base-Backbone interact. energy: -0.600 local terms energy: -175.894597 where: bonds (distance) C4'-P energy: -40.514 bonds (distance) P-C4' energy: -46.094 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -30.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -316.229338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.229338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.229338 (E_RNA) where: Base-Base interactions energy: -174.809 where: short stacking energy: -103.831 Base-Backbone interact. energy: 4.925 local terms energy: -146.345076 where: bonds (distance) C4'-P energy: -40.982 bonds (distance) P-C4' energy: -44.469 flat angles C4'-P-C4' energy: -44.092 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -2.644 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: 9, replica: 2 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -283.649570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.649570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.649570 (E_RNA) where: Base-Base interactions energy: -135.524 where: short stacking energy: -82.034 Base-Backbone interact. energy: 2.107 local terms energy: -150.232813 where: bonds (distance) C4'-P energy: -42.047 bonds (distance) P-C4' energy: -47.382 flat angles C4'-P-C4' energy: -39.730 flat angles P-C4'-P energy: -27.516 tors. eta vs tors. theta energy: 6.443 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: 9 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -229.450183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.450183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.450183 (E_RNA) where: Base-Base interactions energy: -107.369 where: short stacking energy: -57.305 Base-Backbone interact. energy: 6.218 local terms energy: -128.298408 where: bonds (distance) C4'-P energy: -39.786 bonds (distance) P-C4' energy: -45.041 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: 10.901 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: 7 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -800.382208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.382208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.382208 (E_RNA) where: Base-Base interactions energy: -521.377 where: short stacking energy: -266.117 Base-Backbone interact. energy: 1.466 local terms energy: -280.471344 where: bonds (distance) C4'-P energy: -47.216 bonds (distance) P-C4' energy: -50.062 flat angles C4'-P-C4' energy: -56.807 flat angles P-C4'-P energy: -43.469 tors. eta vs tors. theta energy: -82.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -722.279843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.279843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.279843 (E_RNA) where: Base-Base interactions energy: -481.746 where: short stacking energy: -225.143 Base-Backbone interact. energy: 1.139 local terms energy: -241.673083 where: bonds (distance) C4'-P energy: -46.276 bonds (distance) P-C4' energy: -50.587 flat angles C4'-P-C4' energy: -50.485 flat angles P-C4'-P energy: -30.449 tors. eta vs tors. theta energy: -63.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -689.354941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.354941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.354941 (E_RNA) where: Base-Base interactions energy: -456.379 where: short stacking energy: -204.847 Base-Backbone interact. energy: 0.936 local terms energy: -233.912203 where: bonds (distance) C4'-P energy: -43.625 bonds (distance) P-C4' energy: -52.191 flat angles C4'-P-C4' energy: -53.406 flat angles P-C4'-P energy: -30.925 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: 4, replica: 8 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -658.767965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.767965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.767965 (E_RNA) where: Base-Base interactions energy: -423.461 where: short stacking energy: -189.175 Base-Backbone interact. energy: -0.588 local terms energy: -234.718362 where: bonds (distance) C4'-P energy: -42.834 bonds (distance) P-C4' energy: -51.955 flat angles C4'-P-C4' energy: -48.811 flat angles P-C4'-P energy: -35.981 tors. eta vs tors. theta energy: -55.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -599.043769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.043769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.043769 (E_RNA) where: Base-Base interactions energy: -389.186 where: short stacking energy: -164.661 Base-Backbone interact. energy: 2.361 local terms energy: -212.218918 where: bonds (distance) C4'-P energy: -44.646 bonds (distance) P-C4' energy: -49.364 flat angles C4'-P-C4' energy: -46.644 flat angles P-C4'-P energy: -30.247 tors. eta vs tors. theta energy: -41.318 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: 1 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -513.611758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.611758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.611758 (E_RNA) where: Base-Base interactions energy: -321.349 where: short stacking energy: -145.617 Base-Backbone interact. energy: -0.627 local terms energy: -191.636229 where: bonds (distance) C4'-P energy: -43.317 bonds (distance) P-C4' energy: -43.894 flat angles C4'-P-C4' energy: -40.419 flat angles P-C4'-P energy: -32.821 tors. eta vs tors. theta energy: -31.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -418.545085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.545085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.545085 (E_RNA) where: Base-Base interactions energy: -248.786 where: short stacking energy: -144.843 Base-Backbone interact. energy: -0.340 local terms energy: -169.418537 where: bonds (distance) C4'-P energy: -39.339 bonds (distance) P-C4' energy: -39.999 flat angles C4'-P-C4' energy: -41.805 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -28.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -298.359844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.359844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.359844 (E_RNA) where: Base-Base interactions energy: -127.107 where: short stacking energy: -96.348 Base-Backbone interact. energy: -0.627 local terms energy: -170.626409 where: bonds (distance) C4'-P energy: -39.570 bonds (distance) P-C4' energy: -44.601 flat angles C4'-P-C4' energy: -35.802 flat angles P-C4'-P energy: -26.068 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: 9, replica: 2 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -344.578670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.578670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.578670 (E_RNA) where: Base-Base interactions energy: -187.284 where: short stacking energy: -104.091 Base-Backbone interact. energy: 1.738 local terms energy: -159.031769 where: bonds (distance) C4'-P energy: -37.991 bonds (distance) P-C4' energy: -45.131 flat angles C4'-P-C4' energy: -49.331 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: -13.823 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: 9 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -248.048283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.048283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.048283 (E_RNA) where: Base-Base interactions energy: -110.459 where: short stacking energy: -61.853 Base-Backbone interact. energy: -0.485 local terms energy: -137.103605 where: bonds (distance) C4'-P energy: -44.676 bonds (distance) P-C4' energy: -47.704 flat angles C4'-P-C4' energy: -35.795 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: 3.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -806.134132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.134132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.134132 (E_RNA) where: Base-Base interactions energy: -524.437 where: short stacking energy: -259.815 Base-Backbone interact. energy: -0.145 local terms energy: -281.552564 where: bonds (distance) C4'-P energy: -44.299 bonds (distance) P-C4' energy: -55.091 flat angles C4'-P-C4' energy: -58.692 flat angles P-C4'-P energy: -41.051 tors. eta vs tors. theta energy: -82.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -736.752161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.752161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.752161 (E_RNA) where: Base-Base interactions energy: -492.647 where: short stacking energy: -224.374 Base-Backbone interact. energy: -2.366 local terms energy: -241.739102 where: bonds (distance) C4'-P energy: -49.129 bonds (distance) P-C4' energy: -42.763 flat angles C4'-P-C4' energy: -51.687 flat angles P-C4'-P energy: -29.479 tors. eta vs tors. theta energy: -68.681 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: 3 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -686.597586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.597586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.597586 (E_RNA) where: Base-Base interactions energy: -454.066 where: short stacking energy: -205.869 Base-Backbone interact. energy: -1.649 local terms energy: -230.881911 where: bonds (distance) C4'-P energy: -53.439 bonds (distance) P-C4' energy: -49.869 flat angles C4'-P-C4' energy: -50.533 flat angles P-C4'-P energy: -36.050 tors. eta vs tors. theta energy: -40.990 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: 8 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -674.772110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.772110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.772110 (E_RNA) where: Base-Base interactions energy: -428.775 where: short stacking energy: -204.971 Base-Backbone interact. energy: -0.087 local terms energy: -245.909853 where: bonds (distance) C4'-P energy: -48.769 bonds (distance) P-C4' energy: -45.537 flat angles C4'-P-C4' energy: -52.974 flat angles P-C4'-P energy: -32.789 tors. eta vs tors. theta energy: -65.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -596.873920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.873920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.873920 (E_RNA) where: Base-Base interactions energy: -390.631 where: short stacking energy: -178.817 Base-Backbone interact. energy: 1.669 local terms energy: -207.911897 where: bonds (distance) C4'-P energy: -45.344 bonds (distance) P-C4' energy: -36.329 flat angles C4'-P-C4' energy: -47.683 flat angles P-C4'-P energy: -31.599 tors. eta vs tors. theta energy: -46.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -521.674935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.674935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.674935 (E_RNA) where: Base-Base interactions energy: -327.725 where: short stacking energy: -157.312 Base-Backbone interact. energy: -0.165 local terms energy: -193.784703 where: bonds (distance) C4'-P energy: -41.715 bonds (distance) P-C4' energy: -42.394 flat angles C4'-P-C4' energy: -39.473 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -43.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -432.629872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.629872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.629872 (E_RNA) where: Base-Base interactions energy: -234.909 where: short stacking energy: -132.401 Base-Backbone interact. energy: -1.113 local terms energy: -196.607571 where: bonds (distance) C4'-P energy: -47.429 bonds (distance) P-C4' energy: -43.475 flat angles C4'-P-C4' energy: -41.597 flat angles P-C4'-P energy: -27.551 tors. eta vs tors. theta energy: -36.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -371.670825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.670825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.670825 (E_RNA) where: Base-Base interactions energy: -205.141 where: short stacking energy: -96.591 Base-Backbone interact. energy: -0.728 local terms energy: -165.801980 where: bonds (distance) C4'-P energy: -39.738 bonds (distance) P-C4' energy: -40.996 flat angles C4'-P-C4' energy: -47.235 flat angles P-C4'-P energy: -27.992 tors. eta vs tors. theta energy: -9.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -297.375269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.375269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.375269 (E_RNA) where: Base-Base interactions energy: -149.323 where: short stacking energy: -102.813 Base-Backbone interact. energy: 0.768 local terms energy: -148.820271 where: bonds (distance) C4'-P energy: -40.809 bonds (distance) P-C4' energy: -44.075 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -8.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -248.538091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.538091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.538091 (E_RNA) where: Base-Base interactions energy: -98.422 where: short stacking energy: -54.350 Base-Backbone interact. energy: -2.634 local terms energy: -147.482101 where: bonds (distance) C4'-P energy: -46.597 bonds (distance) P-C4' energy: -46.301 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: 1.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -741.557314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.557314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.557314 (E_RNA) where: Base-Base interactions energy: -476.865 where: short stacking energy: -226.376 Base-Backbone interact. energy: 0.291 local terms energy: -264.983490 where: bonds (distance) C4'-P energy: -53.417 bonds (distance) P-C4' energy: -53.662 flat angles C4'-P-C4' energy: -55.114 flat angles P-C4'-P energy: -37.705 tors. eta vs tors. theta energy: -65.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -779.381585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.381585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.381585 (E_RNA) where: Base-Base interactions energy: -499.547 where: short stacking energy: -248.269 Base-Backbone interact. energy: -0.588 local terms energy: -279.246956 where: bonds (distance) C4'-P energy: -50.027 bonds (distance) P-C4' energy: -45.808 flat angles C4'-P-C4' energy: -58.462 flat angles P-C4'-P energy: -42.062 tors. eta vs tors. theta energy: -82.887 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: 8 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -704.228754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.228754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.228754 (E_RNA) where: Base-Base interactions energy: -456.620 where: short stacking energy: -230.423 Base-Backbone interact. energy: -0.461 local terms energy: -247.147780 where: bonds (distance) C4'-P energy: -50.382 bonds (distance) P-C4' energy: -45.227 flat angles C4'-P-C4' energy: -51.531 flat angles P-C4'-P energy: -34.124 tors. eta vs tors. theta energy: -65.884 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: 3 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -664.144139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.144139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.144139 (E_RNA) where: Base-Base interactions energy: -442.603 where: short stacking energy: -186.487 Base-Backbone interact. energy: -2.370 local terms energy: -219.170691 where: bonds (distance) C4'-P energy: -44.904 bonds (distance) P-C4' energy: -42.131 flat angles C4'-P-C4' energy: -49.371 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -56.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -592.334762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.334762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.334762 (E_RNA) where: Base-Base interactions energy: -394.210 where: short stacking energy: -171.158 Base-Backbone interact. energy: -0.161 local terms energy: -197.964018 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -43.195 flat angles C4'-P-C4' energy: -51.357 flat angles P-C4'-P energy: -34.897 tors. eta vs tors. theta energy: -37.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -534.829491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.829491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.829491 (E_RNA) where: Base-Base interactions energy: -325.834 where: short stacking energy: -157.400 Base-Backbone interact. energy: 0.734 local terms energy: -209.730066 where: bonds (distance) C4'-P energy: -38.820 bonds (distance) P-C4' energy: -55.127 flat angles C4'-P-C4' energy: -38.161 flat angles P-C4'-P energy: -33.054 tors. eta vs tors. theta energy: -44.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -364.149663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.149663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.149663 (E_RNA) where: Base-Base interactions energy: -211.661 where: short stacking energy: -123.004 Base-Backbone interact. energy: 0.400 local terms energy: -152.888885 where: bonds (distance) C4'-P energy: -41.651 bonds (distance) P-C4' energy: -41.607 flat angles C4'-P-C4' energy: -37.653 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -7.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -385.225860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.225860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.225860 (E_RNA) where: Base-Base interactions energy: -230.004 where: short stacking energy: -125.949 Base-Backbone interact. energy: -0.831 local terms energy: -154.390748 where: bonds (distance) C4'-P energy: -29.995 bonds (distance) P-C4' energy: -34.146 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -38.998 tors. eta vs tors. theta energy: -19.136 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: 9 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -233.855571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.855571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.855571 (E_RNA) where: Base-Base interactions energy: -109.516 where: short stacking energy: -81.239 Base-Backbone interact. energy: 1.961 local terms energy: -126.300172 where: bonds (distance) C4'-P energy: -37.444 bonds (distance) P-C4' energy: -34.709 flat angles C4'-P-C4' energy: -34.968 flat angles P-C4'-P energy: -21.753 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: 10, replica: 5 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -274.618083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.618083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.618083 (E_RNA) where: Base-Base interactions energy: -133.754 where: short stacking energy: -78.499 Base-Backbone interact. energy: -0.473 local terms energy: -140.390404 where: bonds (distance) C4'-P energy: -31.735 bonds (distance) P-C4' energy: -41.570 flat angles C4'-P-C4' energy: -44.739 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -3.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -758.587235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.587235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.587235 (E_RNA) where: Base-Base interactions energy: -487.382 where: short stacking energy: -232.457 Base-Backbone interact. energy: -0.766 local terms energy: -270.439073 where: bonds (distance) C4'-P energy: -48.690 bonds (distance) P-C4' energy: -56.288 flat angles C4'-P-C4' energy: -54.087 flat angles P-C4'-P energy: -32.635 tors. eta vs tors. theta energy: -78.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -757.075424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.075424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.075424 (E_RNA) where: Base-Base interactions energy: -492.801 where: short stacking energy: -240.565 Base-Backbone interact. energy: 0.549 local terms energy: -264.823324 where: bonds (distance) C4'-P energy: -49.696 bonds (distance) P-C4' energy: -48.430 flat angles C4'-P-C4' energy: -56.401 flat angles P-C4'-P energy: -35.680 tors. eta vs tors. theta energy: -74.616 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: 8 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -699.033281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.033281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.033281 (E_RNA) where: Base-Base interactions energy: -457.318 where: short stacking energy: -203.576 Base-Backbone interact. energy: -0.623 local terms energy: -241.091679 where: bonds (distance) C4'-P energy: -43.096 bonds (distance) P-C4' energy: -55.690 flat angles C4'-P-C4' energy: -50.364 flat angles P-C4'-P energy: -31.052 tors. eta vs tors. theta energy: -60.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -643.673255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.673255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.673255 (E_RNA) where: Base-Base interactions energy: -438.186 where: short stacking energy: -177.431 Base-Backbone interact. energy: -1.309 local terms energy: -204.178401 where: bonds (distance) C4'-P energy: -39.500 bonds (distance) P-C4' energy: -47.676 flat angles C4'-P-C4' energy: -47.734 flat angles P-C4'-P energy: -29.974 tors. eta vs tors. theta energy: -39.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -571.312256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.312256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.312256 (E_RNA) where: Base-Base interactions energy: -374.583 where: short stacking energy: -176.906 Base-Backbone interact. energy: 2.326 local terms energy: -199.055001 where: bonds (distance) C4'-P energy: -42.404 bonds (distance) P-C4' energy: -49.122 flat angles C4'-P-C4' energy: -45.147 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -38.173 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: 1 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -471.801446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.801446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.801446 (E_RNA) where: Base-Base interactions energy: -284.515 where: short stacking energy: -141.061 Base-Backbone interact. energy: -0.107 local terms energy: -187.179834 where: bonds (distance) C4'-P energy: -47.406 bonds (distance) P-C4' energy: -37.981 flat angles C4'-P-C4' energy: -50.950 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -28.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -376.297858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.297858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.297858 (E_RNA) where: Base-Base interactions energy: -199.552 where: short stacking energy: -84.588 Base-Backbone interact. energy: -2.326 local terms energy: -174.419813 where: bonds (distance) C4'-P energy: -45.524 bonds (distance) P-C4' energy: -42.057 flat angles C4'-P-C4' energy: -48.121 flat angles P-C4'-P energy: -29.958 tors. eta vs tors. theta energy: -8.760 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: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -393.796975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.796975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.796975 (E_RNA) where: Base-Base interactions energy: -221.582 where: short stacking energy: -133.181 Base-Backbone interact. energy: -0.513 local terms energy: -171.702459 where: bonds (distance) C4'-P energy: -41.432 bonds (distance) P-C4' energy: -34.738 flat angles C4'-P-C4' energy: -46.552 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -30.012 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: 9 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -237.631005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.631005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.631005 (E_RNA) where: Base-Base interactions energy: -97.806 where: short stacking energy: -60.928 Base-Backbone interact. energy: -1.042 local terms energy: -138.782958 where: bonds (distance) C4'-P energy: -36.961 bonds (distance) P-C4' energy: -51.195 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: 6.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -270.316167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.316167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.316167 (E_RNA) where: Base-Base interactions energy: -131.231 where: short stacking energy: -89.597 Base-Backbone interact. energy: 2.397 local terms energy: -141.481976 where: bonds (distance) C4'-P energy: -41.561 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -11.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -768.424690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.424690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.424690 (E_RNA) where: Base-Base interactions energy: -502.741 where: short stacking energy: -244.993 Base-Backbone interact. energy: -1.050 local terms energy: -264.634303 where: bonds (distance) C4'-P energy: -49.238 bonds (distance) P-C4' energy: -52.144 flat angles C4'-P-C4' energy: -55.028 flat angles P-C4'-P energy: -35.973 tors. eta vs tors. theta energy: -72.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -775.263001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.263001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.263001 (E_RNA) where: Base-Base interactions energy: -502.842 where: short stacking energy: -243.744 Base-Backbone interact. energy: -0.370 local terms energy: -272.051614 where: bonds (distance) C4'-P energy: -49.487 bonds (distance) P-C4' energy: -52.846 flat angles C4'-P-C4' energy: -52.203 flat angles P-C4'-P energy: -40.984 tors. eta vs tors. theta energy: -76.531 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: 8 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -736.732851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.732851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.732851 (E_RNA) where: Base-Base interactions energy: -490.099 where: short stacking energy: -235.420 Base-Backbone interact. energy: -1.477 local terms energy: -245.156859 where: bonds (distance) C4'-P energy: -46.456 bonds (distance) P-C4' energy: -39.989 flat angles C4'-P-C4' energy: -57.467 flat angles P-C4'-P energy: -32.543 tors. eta vs tors. theta energy: -68.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -679.332346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.332346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.332346 (E_RNA) where: Base-Base interactions energy: -448.379 where: short stacking energy: -198.569 Base-Backbone interact. energy: -2.237 local terms energy: -228.715807 where: bonds (distance) C4'-P energy: -48.082 bonds (distance) P-C4' energy: -46.774 flat angles C4'-P-C4' energy: -44.437 flat angles P-C4'-P energy: -36.677 tors. eta vs tors. theta energy: -52.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -610.108599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.108599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.108599 (E_RNA) where: Base-Base interactions energy: -398.232 where: short stacking energy: -184.189 Base-Backbone interact. energy: -0.108 local terms energy: -211.769208 where: bonds (distance) C4'-P energy: -43.432 bonds (distance) P-C4' energy: -39.563 flat angles C4'-P-C4' energy: -50.678 flat angles P-C4'-P energy: -28.101 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -494.559363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.559363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.559363 (E_RNA) where: Base-Base interactions energy: -300.241 where: short stacking energy: -155.622 Base-Backbone interact. energy: -1.207 local terms energy: -193.111431 where: bonds (distance) C4'-P energy: -36.822 bonds (distance) P-C4' energy: -41.537 flat angles C4'-P-C4' energy: -46.290 flat angles P-C4'-P energy: -29.795 tors. eta vs tors. theta energy: -38.667 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: 2 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -374.441837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.441837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.441837 (E_RNA) where: Base-Base interactions energy: -194.632 where: short stacking energy: -99.503 Base-Backbone interact. energy: -2.237 local terms energy: -177.573049 where: bonds (distance) C4'-P energy: -47.021 bonds (distance) P-C4' energy: -52.856 flat angles C4'-P-C4' energy: -39.755 flat angles P-C4'-P energy: -28.806 tors. eta vs tors. theta energy: -9.134 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: 6 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -396.221940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.221940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.221940 (E_RNA) where: Base-Base interactions energy: -210.705 where: short stacking energy: -101.866 Base-Backbone interact. energy: -0.489 local terms energy: -185.027233 where: bonds (distance) C4'-P energy: -48.948 bonds (distance) P-C4' energy: -40.385 flat angles C4'-P-C4' energy: -38.926 flat angles P-C4'-P energy: -28.902 tors. eta vs tors. theta energy: -27.868 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: 5 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -311.758479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.758479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.758479 (E_RNA) where: Base-Base interactions energy: -168.547 where: short stacking energy: -83.404 Base-Backbone interact. energy: -1.655 local terms energy: -141.555931 where: bonds (distance) C4'-P energy: -32.170 bonds (distance) P-C4' energy: -48.632 flat angles C4'-P-C4' energy: -38.591 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -0.617 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: 9 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -275.524709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.524709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.524709 (E_RNA) where: Base-Base interactions energy: -117.223 where: short stacking energy: -86.460 Base-Backbone interact. energy: -0.973 local terms energy: -157.328386 where: bonds (distance) C4'-P energy: -37.663 bonds (distance) P-C4' energy: -46.852 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -15.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -765.556500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.556500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.556500 (E_RNA) where: Base-Base interactions energy: -517.516 where: short stacking energy: -230.914 Base-Backbone interact. energy: -0.745 local terms energy: -247.295751 where: bonds (distance) C4'-P energy: -41.734 bonds (distance) P-C4' energy: -47.261 flat angles C4'-P-C4' energy: -52.722 flat angles P-C4'-P energy: -37.832 tors. eta vs tors. theta energy: -67.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -784.019485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.019485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.019485 (E_RNA) where: Base-Base interactions energy: -505.203 where: short stacking energy: -250.896 Base-Backbone interact. energy: 0.363 local terms energy: -279.179523 where: bonds (distance) C4'-P energy: -50.132 bonds (distance) P-C4' energy: -53.914 flat angles C4'-P-C4' energy: -57.042 flat angles P-C4'-P energy: -38.811 tors. eta vs tors. theta energy: -79.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -719.850254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.850254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.850254 (E_RNA) where: Base-Base interactions energy: -479.527 where: short stacking energy: -227.424 Base-Backbone interact. energy: -1.082 local terms energy: -239.241222 where: bonds (distance) C4'-P energy: -43.716 bonds (distance) P-C4' energy: -45.780 flat angles C4'-P-C4' energy: -48.227 flat angles P-C4'-P energy: -31.998 tors. eta vs tors. theta energy: -69.520 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: 4, replica: 3 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -660.909282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.909282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.909282 (E_RNA) where: Base-Base interactions energy: -442.981 where: short stacking energy: -189.263 Base-Backbone interact. energy: 0.840 local terms energy: -218.768183 where: bonds (distance) C4'-P energy: -43.575 bonds (distance) P-C4' energy: -43.988 flat angles C4'-P-C4' energy: -50.138 flat angles P-C4'-P energy: -29.619 tors. eta vs tors. theta energy: -51.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -557.420345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.420345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.420345 (E_RNA) where: Base-Base interactions energy: -354.839 where: short stacking energy: -167.944 Base-Backbone interact. energy: -0.363 local terms energy: -202.218592 where: bonds (distance) C4'-P energy: -47.231 bonds (distance) P-C4' energy: -43.261 flat angles C4'-P-C4' energy: -46.558 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -44.391 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: 1 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -490.891207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.891207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.891207 (E_RNA) where: Base-Base interactions energy: -304.891 where: short stacking energy: -162.000 Base-Backbone interact. energy: -0.900 local terms energy: -185.100487 where: bonds (distance) C4'-P energy: -37.476 bonds (distance) P-C4' energy: -45.804 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -32.352 tors. eta vs tors. theta energy: -34.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -372.956601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.956601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.956601 (E_RNA) where: Base-Base interactions energy: -198.079 where: short stacking energy: -95.167 Base-Backbone interact. energy: 0.467 local terms energy: -175.344601 where: bonds (distance) C4'-P energy: -47.732 bonds (distance) P-C4' energy: -43.474 flat angles C4'-P-C4' energy: -43.855 flat angles P-C4'-P energy: -27.783 tors. eta vs tors. theta energy: -12.501 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: 8, replica: 6 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -416.508348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.508348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.508348 (E_RNA) where: Base-Base interactions energy: -242.774 where: short stacking energy: -115.264 Base-Backbone interact. energy: 0.134 local terms energy: -173.868214 where: bonds (distance) C4'-P energy: -37.163 bonds (distance) P-C4' energy: -50.397 flat angles C4'-P-C4' energy: -42.596 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -23.873 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: 9, replica: 5 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -275.900531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.900531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.900531 (E_RNA) where: Base-Base interactions energy: -145.356 where: short stacking energy: -93.545 Base-Backbone interact. energy: 2.583 local terms energy: -133.127782 where: bonds (distance) C4'-P energy: -34.528 bonds (distance) P-C4' energy: -33.723 flat angles C4'-P-C4' energy: -36.715 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -5.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -273.474044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.474044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.474044 (E_RNA) where: Base-Base interactions energy: -132.124 where: short stacking energy: -67.078 Base-Backbone interact. energy: 0.512 local terms energy: -141.861468 where: bonds (distance) C4'-P energy: -42.118 bonds (distance) P-C4' energy: -47.079 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -1.569 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: 7 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -813.344502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.344502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.344502 (E_RNA) where: Base-Base interactions energy: -547.751 where: short stacking energy: -269.816 Base-Backbone interact. energy: -0.186 local terms energy: -265.406978 where: bonds (distance) C4'-P energy: -42.626 bonds (distance) P-C4' energy: -53.414 flat angles C4'-P-C4' energy: -55.806 flat angles P-C4'-P energy: -35.785 tors. eta vs tors. theta energy: -77.776 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: 10 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -715.320196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.320196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.320196 (E_RNA) where: Base-Base interactions energy: -462.975 where: short stacking energy: -205.181 Base-Backbone interact. energy: -1.412 local terms energy: -250.932852 where: bonds (distance) C4'-P energy: -40.173 bonds (distance) P-C4' energy: -49.213 flat angles C4'-P-C4' energy: -60.472 flat angles P-C4'-P energy: -39.066 tors. eta vs tors. theta energy: -62.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -702.664998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.664998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.664998 (E_RNA) where: Base-Base interactions energy: -456.182 where: short stacking energy: -217.671 Base-Backbone interact. energy: -1.874 local terms energy: -244.609281 where: bonds (distance) C4'-P energy: -44.233 bonds (distance) P-C4' energy: -51.405 flat angles C4'-P-C4' energy: -50.747 flat angles P-C4'-P energy: -36.553 tors. eta vs tors. theta energy: -61.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -669.816685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.816685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.816685 (E_RNA) where: Base-Base interactions energy: -451.748 where: short stacking energy: -196.832 Base-Backbone interact. energy: 0.108 local terms energy: -218.175888 where: bonds (distance) C4'-P energy: -44.296 bonds (distance) P-C4' energy: -44.466 flat angles C4'-P-C4' energy: -43.091 flat angles P-C4'-P energy: -36.921 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -575.794418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.794418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.794418 (E_RNA) where: Base-Base interactions energy: -351.424 where: short stacking energy: -172.303 Base-Backbone interact. energy: -0.805 local terms energy: -223.565078 where: bonds (distance) C4'-P energy: -47.818 bonds (distance) P-C4' energy: -49.918 flat angles C4'-P-C4' energy: -47.856 flat angles P-C4'-P energy: -31.565 tors. eta vs tors. theta energy: -46.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -480.210024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.210024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.210024 (E_RNA) where: Base-Base interactions energy: -298.568 where: short stacking energy: -145.565 Base-Backbone interact. energy: -0.899 local terms energy: -180.742872 where: bonds (distance) C4'-P energy: -37.392 bonds (distance) P-C4' energy: -42.260 flat angles C4'-P-C4' energy: -37.915 flat angles P-C4'-P energy: -31.292 tors. eta vs tors. theta energy: -31.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -397.873511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.873511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.873511 (E_RNA) where: Base-Base interactions energy: -224.079 where: short stacking energy: -109.205 Base-Backbone interact. energy: -0.098 local terms energy: -173.696064 where: bonds (distance) C4'-P energy: -43.004 bonds (distance) P-C4' energy: -43.769 flat angles C4'-P-C4' energy: -47.088 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -13.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -340.146804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.146804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.146804 (E_RNA) where: Base-Base interactions energy: -186.153 where: short stacking energy: -110.138 Base-Backbone interact. energy: -0.988 local terms energy: -153.005394 where: bonds (distance) C4'-P energy: -35.614 bonds (distance) P-C4' energy: -36.623 flat angles C4'-P-C4' energy: -36.601 flat angles P-C4'-P energy: -31.486 tors. eta vs tors. theta energy: -12.681 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: 5 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -281.177302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.177302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.177302 (E_RNA) where: Base-Base interactions energy: -139.741 where: short stacking energy: -91.575 Base-Backbone interact. energy: 0.695 local terms energy: -142.131628 where: bonds (distance) C4'-P energy: -32.713 bonds (distance) P-C4' energy: -42.197 flat angles C4'-P-C4' energy: -38.975 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -1.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -213.381583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.381583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.381583 (E_RNA) where: Base-Base interactions energy: -110.591 where: short stacking energy: -70.249 Base-Backbone interact. energy: -1.160 local terms energy: -101.630962 where: bonds (distance) C4'-P energy: -35.357 bonds (distance) P-C4' energy: -44.669 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -2.260 tors. eta vs tors. theta energy: 0.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -803.505231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.505231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.505231 (E_RNA) where: Base-Base interactions energy: -519.829 where: short stacking energy: -254.352 Base-Backbone interact. energy: 0.777 local terms energy: -284.453493 where: bonds (distance) C4'-P energy: -52.152 bonds (distance) P-C4' energy: -51.932 flat angles C4'-P-C4' energy: -56.370 flat angles P-C4'-P energy: -38.293 tors. eta vs tors. theta energy: -85.707 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: 8 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -728.185521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.185521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.185521 (E_RNA) where: Base-Base interactions energy: -482.720 where: short stacking energy: -237.222 Base-Backbone interact. energy: 0.027 local terms energy: -245.492750 where: bonds (distance) C4'-P energy: -50.001 bonds (distance) P-C4' energy: -47.605 flat angles C4'-P-C4' energy: -49.628 flat angles P-C4'-P energy: -28.156 tors. eta vs tors. theta energy: -70.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -709.695603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.695603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.695603 (E_RNA) where: Base-Base interactions energy: -472.452 where: short stacking energy: -207.729 Base-Backbone interact. energy: -1.361 local terms energy: -235.882411 where: bonds (distance) C4'-P energy: -45.576 bonds (distance) P-C4' energy: -51.769 flat angles C4'-P-C4' energy: -43.984 flat angles P-C4'-P energy: -31.157 tors. eta vs tors. theta energy: -63.396 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: 3 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -615.080062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.080062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.080062 (E_RNA) where: Base-Base interactions energy: -404.881 where: short stacking energy: -177.291 Base-Backbone interact. energy: -1.662 local terms energy: -208.537787 where: bonds (distance) C4'-P energy: -49.197 bonds (distance) P-C4' energy: -41.640 flat angles C4'-P-C4' energy: -50.985 flat angles P-C4'-P energy: -18.334 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: 5, replica: 4 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -589.788734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.788734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.788734 (E_RNA) where: Base-Base interactions energy: -392.256 where: short stacking energy: -174.271 Base-Backbone interact. energy: -1.039 local terms energy: -196.493760 where: bonds (distance) C4'-P energy: -38.204 bonds (distance) P-C4' energy: -36.176 flat angles C4'-P-C4' energy: -47.063 flat angles P-C4'-P energy: -36.999 tors. eta vs tors. theta energy: -38.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -473.049252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.049252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.049252 (E_RNA) where: Base-Base interactions energy: -271.793 where: short stacking energy: -143.157 Base-Backbone interact. energy: -0.025 local terms energy: -201.231281 where: bonds (distance) C4'-P energy: -45.548 bonds (distance) P-C4' energy: -50.198 flat angles C4'-P-C4' energy: -42.896 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -38.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -487.004712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.004712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.004712 (E_RNA) where: Base-Base interactions energy: -300.761 where: short stacking energy: -154.619 Base-Backbone interact. energy: 0.168 local terms energy: -186.411601 where: bonds (distance) C4'-P energy: -39.594 bonds (distance) P-C4' energy: -45.281 flat angles C4'-P-C4' energy: -48.151 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -32.698 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: 8, replica: 5 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -327.180661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.180661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.180661 (E_RNA) where: Base-Base interactions energy: -167.674 where: short stacking energy: -99.470 Base-Backbone interact. energy: -0.840 local terms energy: -158.667475 where: bonds (distance) C4'-P energy: -46.045 bonds (distance) P-C4' energy: -33.308 flat angles C4'-P-C4' energy: -44.401 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -9.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -337.821423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.821423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.821423 (E_RNA) where: Base-Base interactions energy: -186.706 where: short stacking energy: -101.332 Base-Backbone interact. energy: -1.290 local terms energy: -149.825291 where: bonds (distance) C4'-P energy: -31.817 bonds (distance) P-C4' energy: -38.537 flat angles C4'-P-C4' energy: -37.057 flat angles P-C4'-P energy: -30.773 tors. eta vs tors. theta energy: -11.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -207.307710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.307710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.307710 (E_RNA) where: Base-Base interactions energy: -71.192 where: short stacking energy: -68.149 Base-Backbone interact. energy: 0.495 local terms energy: -136.610469 where: bonds (distance) C4'-P energy: -40.634 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -36.356 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -1.710 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: 7 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -808.807159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.807159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.807159 (E_RNA) where: Base-Base interactions energy: -530.392 where: short stacking energy: -268.443 Base-Backbone interact. energy: -0.768 local terms energy: -277.647205 where: bonds (distance) C4'-P energy: -51.904 bonds (distance) P-C4' energy: -50.807 flat angles C4'-P-C4' energy: -61.478 flat angles P-C4'-P energy: -33.534 tors. eta vs tors. theta energy: -79.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -743.460158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.460158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.460158 (E_RNA) where: Base-Base interactions energy: -467.671 where: short stacking energy: -231.592 Base-Backbone interact. energy: -1.657 local terms energy: -274.133097 where: bonds (distance) C4'-P energy: -49.022 bonds (distance) P-C4' energy: -51.796 flat angles C4'-P-C4' energy: -57.108 flat angles P-C4'-P energy: -44.148 tors. eta vs tors. theta energy: -72.059 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: 10 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -706.766556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.766556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.766556 (E_RNA) where: Base-Base interactions energy: -470.876 where: short stacking energy: -221.956 Base-Backbone interact. energy: -0.242 local terms energy: -235.648409 where: bonds (distance) C4'-P energy: -43.470 bonds (distance) P-C4' energy: -45.884 flat angles C4'-P-C4' energy: -49.056 flat angles P-C4'-P energy: -32.828 tors. eta vs tors. theta energy: -64.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -623.455804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.455804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.455804 (E_RNA) where: Base-Base interactions energy: -428.351 where: short stacking energy: -163.391 Base-Backbone interact. energy: -0.119 local terms energy: -194.985203 where: bonds (distance) C4'-P energy: -43.427 bonds (distance) P-C4' energy: -37.489 flat angles C4'-P-C4' energy: -42.456 flat angles P-C4'-P energy: -37.383 tors. eta vs tors. theta energy: -34.231 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: 4 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -551.368407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.368407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.368407 (E_RNA) where: Base-Base interactions energy: -374.676 where: short stacking energy: -151.276 Base-Backbone interact. energy: -1.103 local terms energy: -175.589341 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -39.902 flat angles C4'-P-C4' energy: -51.389 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -31.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -502.825582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.825582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.825582 (E_RNA) where: Base-Base interactions energy: -303.560 where: short stacking energy: -162.761 Base-Backbone interact. energy: -0.603 local terms energy: -198.662314 where: bonds (distance) C4'-P energy: -42.950 bonds (distance) P-C4' energy: -45.379 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -38.682 tors. eta vs tors. theta energy: -40.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -461.049688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.049688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.049688 (E_RNA) where: Base-Base interactions energy: -271.678 where: short stacking energy: -138.687 Base-Backbone interact. energy: -1.215 local terms energy: -188.157235 where: bonds (distance) C4'-P energy: -46.472 bonds (distance) P-C4' energy: -39.692 flat angles C4'-P-C4' energy: -45.605 flat angles P-C4'-P energy: -30.606 tors. eta vs tors. theta energy: -25.782 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: 5 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -317.440358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.440358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.440358 (E_RNA) where: Base-Base interactions energy: -166.672 where: short stacking energy: -99.177 Base-Backbone interact. energy: -1.031 local terms energy: -149.737085 where: bonds (distance) C4'-P energy: -40.731 bonds (distance) P-C4' energy: -43.187 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -10.141 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: 2 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -327.048030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.048030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.048030 (E_RNA) where: Base-Base interactions energy: -167.027 where: short stacking energy: -109.496 Base-Backbone interact. energy: -0.935 local terms energy: -159.086405 where: bonds (distance) C4'-P energy: -33.980 bonds (distance) P-C4' energy: -43.398 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -28.952 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: 10, replica: 9 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -205.508273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.508273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.508273 (E_RNA) where: Base-Base interactions energy: -65.744 where: short stacking energy: -51.619 Base-Backbone interact. energy: 1.469 local terms energy: -141.233148 where: bonds (distance) C4'-P energy: -42.861 bonds (distance) P-C4' energy: -36.211 flat angles C4'-P-C4' energy: -45.437 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: 6.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -803.162849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.162849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.162849 (E_RNA) where: Base-Base interactions energy: -530.961 where: short stacking energy: -252.091 Base-Backbone interact. energy: -0.393 local terms energy: -271.808246 where: bonds (distance) C4'-P energy: -52.030 bonds (distance) P-C4' energy: -50.822 flat angles C4'-P-C4' energy: -45.789 flat angles P-C4'-P energy: -37.573 tors. eta vs tors. theta energy: -85.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -721.563258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.563258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.563258 (E_RNA) where: Base-Base interactions energy: -457.166 where: short stacking energy: -207.769 Base-Backbone interact. energy: -0.686 local terms energy: -263.711128 where: bonds (distance) C4'-P energy: -51.881 bonds (distance) P-C4' energy: -51.049 flat angles C4'-P-C4' energy: -52.570 flat angles P-C4'-P energy: -44.218 tors. eta vs tors. theta energy: -63.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -729.956628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.956628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.956628 (E_RNA) where: Base-Base interactions energy: -493.794 where: short stacking energy: -248.234 Base-Backbone interact. energy: -0.578 local terms energy: -235.585299 where: bonds (distance) C4'-P energy: -46.817 bonds (distance) P-C4' energy: -40.446 flat angles C4'-P-C4' energy: -49.973 flat angles P-C4'-P energy: -30.622 tors. eta vs tors. theta energy: -67.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -665.916368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.916368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.916368 (E_RNA) where: Base-Base interactions energy: -438.528 where: short stacking energy: -175.134 Base-Backbone interact. energy: 1.786 local terms energy: -229.174707 where: bonds (distance) C4'-P energy: -49.843 bonds (distance) P-C4' energy: -47.255 flat angles C4'-P-C4' energy: -50.487 flat angles P-C4'-P energy: -29.612 tors. eta vs tors. theta energy: -51.978 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: 4 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -582.933100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.933100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.933100 (E_RNA) where: Base-Base interactions energy: -384.196 where: short stacking energy: -163.166 Base-Backbone interact. energy: -1.331 local terms energy: -197.405394 where: bonds (distance) C4'-P energy: -44.287 bonds (distance) P-C4' energy: -43.448 flat angles C4'-P-C4' energy: -44.207 flat angles P-C4'-P energy: -30.617 tors. eta vs tors. theta energy: -34.846 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: 6 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -500.859939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.859939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.859939 (E_RNA) where: Base-Base interactions energy: -301.073 where: short stacking energy: -159.732 Base-Backbone interact. energy: -0.644 local terms energy: -199.142508 where: bonds (distance) C4'-P energy: -49.649 bonds (distance) P-C4' energy: -42.908 flat angles C4'-P-C4' energy: -46.070 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -35.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -466.059733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.059733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.059733 (E_RNA) where: Base-Base interactions energy: -271.671 where: short stacking energy: -137.131 Base-Backbone interact. energy: -1.117 local terms energy: -193.272420 where: bonds (distance) C4'-P energy: -41.493 bonds (distance) P-C4' energy: -43.906 flat angles C4'-P-C4' energy: -52.706 flat angles P-C4'-P energy: -30.143 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: 8, replica: 2 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -339.762359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.762359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.762359 (E_RNA) where: Base-Base interactions energy: -177.569 where: short stacking energy: -100.097 Base-Backbone interact. energy: -0.310 local terms energy: -161.883456 where: bonds (distance) C4'-P energy: -40.306 bonds (distance) P-C4' energy: -42.618 flat angles C4'-P-C4' energy: -48.965 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -10.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -283.715887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.715887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.715887 (E_RNA) where: Base-Base interactions energy: -117.650 where: short stacking energy: -77.914 Base-Backbone interact. energy: 0.645 local terms energy: -166.710839 where: bonds (distance) C4'-P energy: -49.665 bonds (distance) P-C4' energy: -43.391 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -34.045 tors. eta vs tors. theta energy: -11.883 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: 9 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -215.359646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.359646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.359646 (E_RNA) where: Base-Base interactions energy: -82.541 where: short stacking energy: -74.053 Base-Backbone interact. energy: -0.760 local terms energy: -132.059071 where: bonds (distance) C4'-P energy: -40.106 bonds (distance) P-C4' energy: -42.947 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -5.952 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: 7 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -813.377131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.377131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.377131 (E_RNA) where: Base-Base interactions energy: -530.679 where: short stacking energy: -266.160 Base-Backbone interact. energy: -0.620 local terms energy: -282.077727 where: bonds (distance) C4'-P energy: -48.621 bonds (distance) P-C4' energy: -55.305 flat angles C4'-P-C4' energy: -59.623 flat angles P-C4'-P energy: -40.637 tors. eta vs tors. theta energy: -77.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -748.424980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.424980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.424980 (E_RNA) where: Base-Base interactions energy: -499.039 where: short stacking energy: -222.867 Base-Backbone interact. energy: 1.879 local terms energy: -251.265445 where: bonds (distance) C4'-P energy: -46.127 bonds (distance) P-C4' energy: -52.900 flat angles C4'-P-C4' energy: -53.517 flat angles P-C4'-P energy: -35.523 tors. eta vs tors. theta energy: -63.199 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: 3, replica: 8 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -686.897702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.897702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.897702 (E_RNA) where: Base-Base interactions energy: -448.003 where: short stacking energy: -207.518 Base-Backbone interact. energy: 0.502 local terms energy: -239.396541 where: bonds (distance) C4'-P energy: -42.650 bonds (distance) P-C4' energy: -43.318 flat angles C4'-P-C4' energy: -52.450 flat angles P-C4'-P energy: -33.082 tors. eta vs tors. theta energy: -67.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -650.089796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.089796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.089796 (E_RNA) where: Base-Base interactions energy: -443.052 where: short stacking energy: -199.954 Base-Backbone interact. energy: 2.355 local terms energy: -209.393367 where: bonds (distance) C4'-P energy: -37.656 bonds (distance) P-C4' energy: -47.353 flat angles C4'-P-C4' energy: -52.996 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -50.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -529.273001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.273001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.273001 (E_RNA) where: Base-Base interactions energy: -315.418 where: short stacking energy: -166.626 Base-Backbone interact. energy: -1.483 local terms energy: -212.372732 where: bonds (distance) C4'-P energy: -34.662 bonds (distance) P-C4' energy: -53.866 flat angles C4'-P-C4' energy: -46.843 flat angles P-C4'-P energy: -28.422 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -564.643712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.643712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.643712 (E_RNA) where: Base-Base interactions energy: -367.821 where: short stacking energy: -172.579 Base-Backbone interact. energy: -0.624 local terms energy: -196.197911 where: bonds (distance) C4'-P energy: -36.323 bonds (distance) P-C4' energy: -46.324 flat angles C4'-P-C4' energy: -44.876 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -44.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -477.214345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.214345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.214345 (E_RNA) where: Base-Base interactions energy: -272.098 where: short stacking energy: -134.053 Base-Backbone interact. energy: -0.471 local terms energy: -204.645622 where: bonds (distance) C4'-P energy: -48.365 bonds (distance) P-C4' energy: -41.455 flat angles C4'-P-C4' energy: -45.940 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -44.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -345.093851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.093851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.093851 (E_RNA) where: Base-Base interactions energy: -191.380 where: short stacking energy: -102.778 Base-Backbone interact. energy: 0.543 local terms energy: -154.256723 where: bonds (distance) C4'-P energy: -44.237 bonds (distance) P-C4' energy: -34.689 flat angles C4'-P-C4' energy: -35.398 flat angles P-C4'-P energy: -20.165 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: 9, replica: 5 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -339.258003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.258003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.258003 (E_RNA) where: Base-Base interactions energy: -169.195 where: short stacking energy: -109.173 Base-Backbone interact. energy: 0.613 local terms energy: -170.675941 where: bonds (distance) C4'-P energy: -41.246 bonds (distance) P-C4' energy: -40.295 flat angles C4'-P-C4' energy: -43.334 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -21.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -226.307349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.307349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.307349 (E_RNA) where: Base-Base interactions energy: -85.706 where: short stacking energy: -69.807 Base-Backbone interact. energy: 2.110 local terms energy: -142.710869 where: bonds (distance) C4'-P energy: -44.683 bonds (distance) P-C4' energy: -34.983 flat angles C4'-P-C4' energy: -35.708 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -1.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -818.405330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.405330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.405330 (E_RNA) where: Base-Base interactions energy: -544.008 where: short stacking energy: -265.840 Base-Backbone interact. energy: -0.468 local terms energy: -273.930047 where: bonds (distance) C4'-P energy: -43.938 bonds (distance) P-C4' energy: -49.436 flat angles C4'-P-C4' energy: -58.346 flat angles P-C4'-P energy: -39.354 tors. eta vs tors. theta energy: -82.855 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: 8 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -725.332228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.332228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.332228 (E_RNA) where: Base-Base interactions energy: -479.819 where: short stacking energy: -229.906 Base-Backbone interact. energy: 2.400 local terms energy: -247.913431 where: bonds (distance) C4'-P energy: -48.953 bonds (distance) P-C4' energy: -44.123 flat angles C4'-P-C4' energy: -56.238 flat angles P-C4'-P energy: -30.426 tors. eta vs tors. theta energy: -68.173 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: 10 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -726.625136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.625136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.625136 (E_RNA) where: Base-Base interactions energy: -491.244 where: short stacking energy: -221.659 Base-Backbone interact. energy: -0.566 local terms energy: -234.815935 where: bonds (distance) C4'-P energy: -40.142 bonds (distance) P-C4' energy: -40.960 flat angles C4'-P-C4' energy: -54.411 flat angles P-C4'-P energy: -38.175 tors. eta vs tors. theta energy: -61.128 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: 3 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -676.354824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.354824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.354824 (E_RNA) where: Base-Base interactions energy: -447.202 where: short stacking energy: -189.278 Base-Backbone interact. energy: -2.264 local terms energy: -226.889070 where: bonds (distance) C4'-P energy: -48.270 bonds (distance) P-C4' energy: -47.230 flat angles C4'-P-C4' energy: -54.897 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: -48.592 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: 5, replica: 6 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -556.718587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.718587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.718587 (E_RNA) where: Base-Base interactions energy: -344.957 where: short stacking energy: -186.110 Base-Backbone interact. energy: -1.091 local terms energy: -210.670083 where: bonds (distance) C4'-P energy: -44.608 bonds (distance) P-C4' energy: -42.102 flat angles C4'-P-C4' energy: -41.662 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -59.100 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: 4 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -550.145700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.145700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.145700 (E_RNA) where: Base-Base interactions energy: -347.118 where: short stacking energy: -132.879 Base-Backbone interact. energy: -0.121 local terms energy: -202.906557 where: bonds (distance) C4'-P energy: -53.153 bonds (distance) P-C4' energy: -48.660 flat angles C4'-P-C4' energy: -40.041 flat angles P-C4'-P energy: -37.570 tors. eta vs tors. theta energy: -23.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -475.967210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.967210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.967210 (E_RNA) where: Base-Base interactions energy: -282.122 where: short stacking energy: -154.707 Base-Backbone interact. energy: -0.650 local terms energy: -193.195045 where: bonds (distance) C4'-P energy: -47.300 bonds (distance) P-C4' energy: -40.243 flat angles C4'-P-C4' energy: -40.953 flat angles P-C4'-P energy: -33.007 tors. eta vs tors. theta energy: -31.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -311.075897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.075897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.075897 (E_RNA) where: Base-Base interactions energy: -139.813 where: short stacking energy: -78.554 Base-Backbone interact. energy: -0.276 local terms energy: -170.986550 where: bonds (distance) C4'-P energy: -40.451 bonds (distance) P-C4' energy: -51.204 flat angles C4'-P-C4' energy: -38.790 flat angles P-C4'-P energy: -31.234 tors. eta vs tors. theta energy: -9.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -326.049464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.049464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.049464 (E_RNA) where: Base-Base interactions energy: -185.674 where: short stacking energy: -94.032 Base-Backbone interact. energy: 0.052 local terms energy: -140.427056 where: bonds (distance) C4'-P energy: -37.653 bonds (distance) P-C4' energy: -42.687 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -25.937 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: 10, replica: 9 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -204.331150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.331150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.331150 (E_RNA) where: Base-Base interactions energy: -75.258 where: short stacking energy: -66.002 Base-Backbone interact. energy: -1.474 local terms energy: -127.599642 where: bonds (distance) C4'-P energy: -42.320 bonds (distance) P-C4' energy: -44.039 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: 2.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -800.138066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.138066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.138066 (E_RNA) where: Base-Base interactions energy: -537.581 where: short stacking energy: -254.909 Base-Backbone interact. energy: -1.571 local terms energy: -260.985863 where: bonds (distance) C4'-P energy: -40.835 bonds (distance) P-C4' energy: -50.849 flat angles C4'-P-C4' energy: -52.007 flat angles P-C4'-P energy: -42.165 tors. eta vs tors. theta energy: -75.129 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: 2, replica: 8 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -743.128419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.128419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.128419 (E_RNA) where: Base-Base interactions energy: -499.321 where: short stacking energy: -227.482 Base-Backbone interact. energy: 0.524 local terms energy: -244.331351 where: bonds (distance) C4'-P energy: -34.232 bonds (distance) P-C4' energy: -51.590 flat angles C4'-P-C4' energy: -56.089 flat angles P-C4'-P energy: -34.794 tors. eta vs tors. theta energy: -67.626 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: 3, replica: 3 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -693.416003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.416003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.416003 (E_RNA) where: Base-Base interactions energy: -471.613 where: short stacking energy: -201.357 Base-Backbone interact. energy: -1.062 local terms energy: -220.741028 where: bonds (distance) C4'-P energy: -44.079 bonds (distance) P-C4' energy: -49.081 flat angles C4'-P-C4' energy: -49.227 flat angles P-C4'-P energy: -27.316 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: 10 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -701.263202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.263202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.263202 (E_RNA) where: Base-Base interactions energy: -460.755 where: short stacking energy: -205.423 Base-Backbone interact. energy: -1.662 local terms energy: -238.845601 where: bonds (distance) C4'-P energy: -44.167 bonds (distance) P-C4' energy: -55.091 flat angles C4'-P-C4' energy: -48.116 flat angles P-C4'-P energy: -28.329 tors. eta vs tors. theta energy: -63.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -551.710105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.710105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.710105 (E_RNA) where: Base-Base interactions energy: -363.563 where: short stacking energy: -158.020 Base-Backbone interact. energy: 0.775 local terms energy: -188.921593 where: bonds (distance) C4'-P energy: -49.713 bonds (distance) P-C4' energy: -46.629 flat angles C4'-P-C4' energy: -37.512 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -39.004 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: 6 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -527.152802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.152802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.152802 (E_RNA) where: Base-Base interactions energy: -331.272 where: short stacking energy: -136.804 Base-Backbone interact. energy: -1.660 local terms energy: -194.221029 where: bonds (distance) C4'-P energy: -41.044 bonds (distance) P-C4' energy: -46.190 flat angles C4'-P-C4' energy: -46.528 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -34.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -491.571737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.571737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.571737 (E_RNA) where: Base-Base interactions energy: -290.979 where: short stacking energy: -144.066 Base-Backbone interact. energy: 0.980 local terms energy: -201.572722 where: bonds (distance) C4'-P energy: -48.213 bonds (distance) P-C4' energy: -50.519 flat angles C4'-P-C4' energy: -38.870 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: -35.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -298.794148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.794148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.794148 (E_RNA) where: Base-Base interactions energy: -150.604 where: short stacking energy: -95.176 Base-Backbone interact. energy: -0.278 local terms energy: -147.912742 where: bonds (distance) C4'-P energy: -42.152 bonds (distance) P-C4' energy: -41.142 flat angles C4'-P-C4' energy: -39.804 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: 0.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -318.838623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.838623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.838623 (E_RNA) where: Base-Base interactions energy: -182.551 where: short stacking energy: -90.258 Base-Backbone interact. energy: -3.514 local terms energy: -132.773913 where: bonds (distance) C4'-P energy: -36.477 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -39.346 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -7.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -221.526146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.526146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.526146 (E_RNA) where: Base-Base interactions energy: -92.067 where: short stacking energy: -80.599 Base-Backbone interact. energy: -0.465 local terms energy: -128.994105 where: bonds (distance) C4'-P energy: -39.697 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -42.423 flat angles P-C4'-P energy: -23.745 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: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -814.243303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.243303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.243303 (E_RNA) where: Base-Base interactions energy: -526.485 where: short stacking energy: -263.334 Base-Backbone interact. energy: 1.060 local terms energy: -288.818330 where: bonds (distance) C4'-P energy: -50.247 bonds (distance) P-C4' energy: -52.827 flat angles C4'-P-C4' energy: -59.516 flat angles P-C4'-P energy: -45.044 tors. eta vs tors. theta energy: -81.185 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: 8 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -743.669136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.669136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.669136 (E_RNA) where: Base-Base interactions energy: -500.381 where: short stacking energy: -237.462 Base-Backbone interact. energy: -0.486 local terms energy: -242.802024 where: bonds (distance) C4'-P energy: -44.363 bonds (distance) P-C4' energy: -47.335 flat angles C4'-P-C4' energy: -47.714 flat angles P-C4'-P energy: -37.736 tors. eta vs tors. theta energy: -65.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -689.247484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.247484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.247484 (E_RNA) where: Base-Base interactions energy: -472.560 where: short stacking energy: -187.373 Base-Backbone interact. energy: -1.557 local terms energy: -215.130379 where: bonds (distance) C4'-P energy: -35.915 bonds (distance) P-C4' energy: -46.838 flat angles C4'-P-C4' energy: -57.072 flat angles P-C4'-P energy: -29.525 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: 4, replica: 10 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -690.518356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.518356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.518356 (E_RNA) where: Base-Base interactions energy: -444.926 where: short stacking energy: -202.439 Base-Backbone interact. energy: -0.231 local terms energy: -245.361617 where: bonds (distance) C4'-P energy: -46.607 bonds (distance) P-C4' energy: -53.102 flat angles C4'-P-C4' energy: -51.441 flat angles P-C4'-P energy: -33.404 tors. eta vs tors. theta energy: -60.808 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: 4 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -557.572204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.572204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.572204 (E_RNA) where: Base-Base interactions energy: -346.128 where: short stacking energy: -166.285 Base-Backbone interact. energy: -0.494 local terms energy: -210.950625 where: bonds (distance) C4'-P energy: -47.581 bonds (distance) P-C4' energy: -44.655 flat angles C4'-P-C4' energy: -50.907 flat angles P-C4'-P energy: -30.459 tors. eta vs tors. theta energy: -37.349 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: 6 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -540.806039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.806039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.806039 (E_RNA) where: Base-Base interactions energy: -346.470 where: short stacking energy: -164.007 Base-Backbone interact. energy: 1.995 local terms energy: -196.330506 where: bonds (distance) C4'-P energy: -45.541 bonds (distance) P-C4' energy: -47.244 flat angles C4'-P-C4' energy: -43.024 flat angles P-C4'-P energy: -28.590 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: 1 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -498.683962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.683962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.683962 (E_RNA) where: Base-Base interactions energy: -298.214 where: short stacking energy: -153.787 Base-Backbone interact. energy: -1.055 local terms energy: -199.414767 where: bonds (distance) C4'-P energy: -39.385 bonds (distance) P-C4' energy: -43.148 flat angles C4'-P-C4' energy: -49.081 flat angles P-C4'-P energy: -31.642 tors. eta vs tors. theta energy: -36.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -303.274422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.274422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.274422 (E_RNA) where: Base-Base interactions energy: -162.019 where: short stacking energy: -101.703 Base-Backbone interact. energy: -1.225 local terms energy: -140.029695 where: bonds (distance) C4'-P energy: -44.141 bonds (distance) P-C4' energy: -39.612 flat angles C4'-P-C4' energy: -21.134 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -7.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -287.350479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.350479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.350479 (E_RNA) where: Base-Base interactions energy: -145.420 where: short stacking energy: -88.670 Base-Backbone interact. energy: 1.113 local terms energy: -143.042689 where: bonds (distance) C4'-P energy: -36.470 bonds (distance) P-C4' energy: -37.595 flat angles C4'-P-C4' energy: -40.133 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -5.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -197.554279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.554279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.554279 (E_RNA) where: Base-Base interactions energy: -58.961 where: short stacking energy: -57.967 Base-Backbone interact. energy: 0.431 local terms energy: -139.024487 where: bonds (distance) C4'-P energy: -42.964 bonds (distance) P-C4' energy: -38.064 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -0.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -798.193168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.193168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.193168 (E_RNA) where: Base-Base interactions energy: -523.556 where: short stacking energy: -252.792 Base-Backbone interact. energy: -0.158 local terms energy: -274.479182 where: bonds (distance) C4'-P energy: -48.312 bonds (distance) P-C4' energy: -51.037 flat angles C4'-P-C4' energy: -57.466 flat angles P-C4'-P energy: -37.955 tors. eta vs tors. theta energy: -79.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -741.332429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.332429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.332429 (E_RNA) where: Base-Base interactions energy: -471.645 where: short stacking energy: -242.204 Base-Backbone interact. energy: -0.231 local terms energy: -269.457027 where: bonds (distance) C4'-P energy: -55.261 bonds (distance) P-C4' energy: -50.221 flat angles C4'-P-C4' energy: -57.023 flat angles P-C4'-P energy: -38.096 tors. eta vs tors. theta energy: -68.856 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: 3 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -690.908704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.908704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.908704 (E_RNA) where: Base-Base interactions energy: -464.120 where: short stacking energy: -176.883 Base-Backbone interact. energy: -0.838 local terms energy: -225.950319 where: bonds (distance) C4'-P energy: -46.772 bonds (distance) P-C4' energy: -51.037 flat angles C4'-P-C4' energy: -51.237 flat angles P-C4'-P energy: -28.884 tors. eta vs tors. theta energy: -48.020 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: 10 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -712.467846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.467846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.467846 (E_RNA) where: Base-Base interactions energy: -488.629 where: short stacking energy: -212.659 Base-Backbone interact. energy: -0.897 local terms energy: -222.941340 where: bonds (distance) C4'-P energy: -38.292 bonds (distance) P-C4' energy: -47.370 flat angles C4'-P-C4' energy: -49.943 flat angles P-C4'-P energy: -29.904 tors. eta vs tors. theta energy: -57.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -576.177146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.177146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.177146 (E_RNA) where: Base-Base interactions energy: -353.220 where: short stacking energy: -172.517 Base-Backbone interact. energy: -1.472 local terms energy: -221.485342 where: bonds (distance) C4'-P energy: -45.503 bonds (distance) P-C4' energy: -52.410 flat angles C4'-P-C4' energy: -48.693 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -47.523 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: 4 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -543.496884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.496884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.496884 (E_RNA) where: Base-Base interactions energy: -351.071 where: short stacking energy: -140.786 Base-Backbone interact. energy: -0.647 local terms energy: -191.778532 where: bonds (distance) C4'-P energy: -30.231 bonds (distance) P-C4' energy: -48.709 flat angles C4'-P-C4' energy: -47.642 flat angles P-C4'-P energy: -30.635 tors. eta vs tors. theta energy: -34.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -500.660191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.660191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.660191 (E_RNA) where: Base-Base interactions energy: -306.191 where: short stacking energy: -147.875 Base-Backbone interact. energy: -2.641 local terms energy: -191.828356 where: bonds (distance) C4'-P energy: -37.829 bonds (distance) P-C4' energy: -40.959 flat angles C4'-P-C4' energy: -46.528 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -41.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -319.635994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.635994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.635994 (E_RNA) where: Base-Base interactions energy: -163.642 where: short stacking energy: -103.672 Base-Backbone interact. energy: -1.104 local terms energy: -154.890412 where: bonds (distance) C4'-P energy: -39.635 bonds (distance) P-C4' energy: -41.244 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -18.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -308.683718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.683718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.683718 (E_RNA) where: Base-Base interactions energy: -153.306 where: short stacking energy: -75.882 Base-Backbone interact. energy: -0.298 local terms energy: -155.079766 where: bonds (distance) C4'-P energy: -45.418 bonds (distance) P-C4' energy: -52.223 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -5.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -205.316616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.316616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.316616 (E_RNA) where: Base-Base interactions energy: -68.980 where: short stacking energy: -59.861 Base-Backbone interact. energy: -0.264 local terms energy: -136.072345 where: bonds (distance) C4'-P energy: -44.441 bonds (distance) P-C4' energy: -45.350 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: 2.561 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: 7 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -780.249497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.249497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.249497 (E_RNA) where: Base-Base interactions energy: -521.161 where: short stacking energy: -252.480 Base-Backbone interact. energy: -0.490 local terms energy: -258.597759 where: bonds (distance) C4'-P energy: -50.612 bonds (distance) P-C4' energy: -47.026 flat angles C4'-P-C4' energy: -53.822 flat angles P-C4'-P energy: -29.365 tors. eta vs tors. theta energy: -77.773 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: 2, replica: 8 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -739.550259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.550259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.550259 (E_RNA) where: Base-Base interactions energy: -497.225 where: short stacking energy: -221.517 Base-Backbone interact. energy: 2.562 local terms energy: -244.887118 where: bonds (distance) C4'-P energy: -47.013 bonds (distance) P-C4' energy: -49.802 flat angles C4'-P-C4' energy: -49.009 flat angles P-C4'-P energy: -34.512 tors. eta vs tors. theta energy: -64.551 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: 3, replica: 3 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -711.065996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.065996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.065996 (E_RNA) where: Base-Base interactions energy: -478.365 where: short stacking energy: -201.770 Base-Backbone interact. energy: 0.417 local terms energy: -233.118199 where: bonds (distance) C4'-P energy: -48.085 bonds (distance) P-C4' energy: -48.053 flat angles C4'-P-C4' energy: -53.093 flat angles P-C4'-P energy: -34.421 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -688.564015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.564015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.564015 (E_RNA) where: Base-Base interactions energy: -449.945 where: short stacking energy: -184.297 Base-Backbone interact. energy: -0.336 local terms energy: -238.282458 where: bonds (distance) C4'-P energy: -45.580 bonds (distance) P-C4' energy: -51.913 flat angles C4'-P-C4' energy: -56.821 flat angles P-C4'-P energy: -27.392 tors. eta vs tors. theta energy: -56.577 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: 5, replica: 6 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -595.918430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.918430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.918430 (E_RNA) where: Base-Base interactions energy: -375.528 where: short stacking energy: -182.703 Base-Backbone interact. energy: 0.696 local terms energy: -221.086349 where: bonds (distance) C4'-P energy: -46.971 bonds (distance) P-C4' energy: -47.540 flat angles C4'-P-C4' energy: -43.033 flat angles P-C4'-P energy: -37.316 tors. eta vs tors. theta energy: -46.228 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: 4 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -534.989327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.989327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.989327 (E_RNA) where: Base-Base interactions energy: -326.842 where: short stacking energy: -156.219 Base-Backbone interact. energy: -0.683 local terms energy: -207.463722 where: bonds (distance) C4'-P energy: -41.953 bonds (distance) P-C4' energy: -45.533 flat angles C4'-P-C4' energy: -48.618 flat angles P-C4'-P energy: -35.337 tors. eta vs tors. theta energy: -36.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -468.013289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.013289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.013289 (E_RNA) where: Base-Base interactions energy: -304.079 where: short stacking energy: -137.705 Base-Backbone interact. energy: -0.554 local terms energy: -163.379445 where: bonds (distance) C4'-P energy: -40.738 bonds (distance) P-C4' energy: -37.188 flat angles C4'-P-C4' energy: -34.978 flat angles P-C4'-P energy: -30.812 tors. eta vs tors. theta energy: -19.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -311.162923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.162923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.162923 (E_RNA) where: Base-Base interactions energy: -157.785 where: short stacking energy: -88.972 Base-Backbone interact. energy: -1.687 local terms energy: -151.690575 where: bonds (distance) C4'-P energy: -34.035 bonds (distance) P-C4' energy: -42.990 flat angles C4'-P-C4' energy: -43.454 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -5.664 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: 5 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -294.235750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.235750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.235750 (E_RNA) where: Base-Base interactions energy: -135.063 where: short stacking energy: -78.755 Base-Backbone interact. energy: 1.314 local terms energy: -160.486293 where: bonds (distance) C4'-P energy: -43.137 bonds (distance) P-C4' energy: -43.274 flat angles C4'-P-C4' energy: -40.690 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -10.915 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: 9 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -222.344408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.344408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.344408 (E_RNA) where: Base-Base interactions energy: -62.127 where: short stacking energy: -55.453 Base-Backbone interact. energy: -0.364 local terms energy: -159.853455 where: bonds (distance) C4'-P energy: -51.434 bonds (distance) P-C4' energy: -39.393 flat angles C4'-P-C4' energy: -39.675 flat angles P-C4'-P energy: -30.068 tors. eta vs tors. theta energy: 0.716 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: 1, replica: 7 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -785.849843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.849843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.849843 (E_RNA) where: Base-Base interactions energy: -518.895 where: short stacking energy: -245.656 Base-Backbone interact. energy: -0.982 local terms energy: -265.973449 where: bonds (distance) C4'-P energy: -49.899 bonds (distance) P-C4' energy: -49.723 flat angles C4'-P-C4' energy: -53.944 flat angles P-C4'-P energy: -40.471 tors. eta vs tors. theta energy: -71.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -755.276515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.276515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.276515 (E_RNA) where: Base-Base interactions energy: -491.696 where: short stacking energy: -241.371 Base-Backbone interact. energy: -0.859 local terms energy: -262.721542 where: bonds (distance) C4'-P energy: -53.041 bonds (distance) P-C4' energy: -51.664 flat angles C4'-P-C4' energy: -56.941 flat angles P-C4'-P energy: -31.354 tors. eta vs tors. theta energy: -69.721 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: 3, replica: 3 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -719.072004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.072004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.072004 (E_RNA) where: Base-Base interactions energy: -492.898 where: short stacking energy: -192.804 Base-Backbone interact. energy: -1.214 local terms energy: -224.960203 where: bonds (distance) C4'-P energy: -46.838 bonds (distance) P-C4' energy: -51.767 flat angles C4'-P-C4' energy: -52.253 flat angles P-C4'-P energy: -33.837 tors. eta vs tors. theta energy: -40.265 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: 4, replica: 10 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -669.620372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.620372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.620372 (E_RNA) where: Base-Base interactions energy: -435.265 where: short stacking energy: -202.362 Base-Backbone interact. energy: -1.887 local terms energy: -232.468937 where: bonds (distance) C4'-P energy: -44.460 bonds (distance) P-C4' energy: -50.241 flat angles C4'-P-C4' energy: -44.414 flat angles P-C4'-P energy: -30.049 tors. eta vs tors. theta energy: -63.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -623.571274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.571274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.571274 (E_RNA) where: Base-Base interactions energy: -388.096 where: short stacking energy: -201.122 Base-Backbone interact. energy: 0.053 local terms energy: -235.528027 where: bonds (distance) C4'-P energy: -41.031 bonds (distance) P-C4' energy: -45.993 flat angles C4'-P-C4' energy: -52.636 flat angles P-C4'-P energy: -39.362 tors. eta vs tors. theta energy: -56.506 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: 4 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -540.792653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.792653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.792653 (E_RNA) where: Base-Base interactions energy: -334.304 where: short stacking energy: -164.458 Base-Backbone interact. energy: 0.411 local terms energy: -206.899553 where: bonds (distance) C4'-P energy: -44.113 bonds (distance) P-C4' energy: -45.002 flat angles C4'-P-C4' energy: -47.923 flat angles P-C4'-P energy: -31.021 tors. eta vs tors. theta energy: -38.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -470.341642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.341642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.341642 (E_RNA) where: Base-Base interactions energy: -295.549 where: short stacking energy: -143.061 Base-Backbone interact. energy: 0.827 local terms energy: -175.619249 where: bonds (distance) C4'-P energy: -44.941 bonds (distance) P-C4' energy: -41.025 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -31.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -328.661085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.661085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.661085 (E_RNA) where: Base-Base interactions energy: -157.598 where: short stacking energy: -97.466 Base-Backbone interact. energy: -1.239 local terms energy: -169.823588 where: bonds (distance) C4'-P energy: -43.228 bonds (distance) P-C4' energy: -48.354 flat angles C4'-P-C4' energy: -42.880 flat angles P-C4'-P energy: -24.067 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: 9, replica: 5 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -315.724493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.724493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.724493 (E_RNA) where: Base-Base interactions energy: -163.453 where: short stacking energy: -108.999 Base-Backbone interact. energy: 1.402 local terms energy: -153.673519 where: bonds (distance) C4'-P energy: -40.516 bonds (distance) P-C4' energy: -33.498 flat angles C4'-P-C4' energy: -41.695 flat angles P-C4'-P energy: -29.336 tors. eta vs tors. theta energy: -8.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -202.002893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.002893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.002893 (E_RNA) where: Base-Base interactions energy: -62.393 where: short stacking energy: -60.354 Base-Backbone interact. energy: -0.912 local terms energy: -138.698526 where: bonds (distance) C4'-P energy: -40.647 bonds (distance) P-C4' energy: -46.273 flat angles C4'-P-C4' energy: -40.130 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: 5.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -788.948928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.948928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.948928 (E_RNA) where: Base-Base interactions energy: -519.159 where: short stacking energy: -240.888 Base-Backbone interact. energy: -0.229 local terms energy: -269.561224 where: bonds (distance) C4'-P energy: -52.448 bonds (distance) P-C4' energy: -49.846 flat angles C4'-P-C4' energy: -54.808 flat angles P-C4'-P energy: -38.828 tors. eta vs tors. theta energy: -73.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -741.698448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.698448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.698448 (E_RNA) where: Base-Base interactions energy: -482.723 where: short stacking energy: -246.287 Base-Backbone interact. energy: 1.229 local terms energy: -260.204389 where: bonds (distance) C4'-P energy: -48.404 bonds (distance) P-C4' energy: -47.165 flat angles C4'-P-C4' energy: -50.640 flat angles P-C4'-P energy: -41.337 tors. eta vs tors. theta energy: -72.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -722.090014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.090014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.090014 (E_RNA) where: Base-Base interactions energy: -498.576 where: short stacking energy: -219.198 Base-Backbone interact. energy: 0.641 local terms energy: -224.155792 where: bonds (distance) C4'-P energy: -45.680 bonds (distance) P-C4' energy: -43.132 flat angles C4'-P-C4' energy: -45.031 flat angles P-C4'-P energy: -32.485 tors. eta vs tors. theta energy: -57.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -619.281181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.281181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.281181 (E_RNA) where: Base-Base interactions energy: -398.291 where: short stacking energy: -209.315 Base-Backbone interact. energy: 0.242 local terms energy: -221.232332 where: bonds (distance) C4'-P energy: -46.044 bonds (distance) P-C4' energy: -42.734 flat angles C4'-P-C4' energy: -43.622 flat angles P-C4'-P energy: -30.511 tors. eta vs tors. theta energy: -58.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -613.799217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.799217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.799217 (E_RNA) where: Base-Base interactions energy: -405.489 where: short stacking energy: -187.542 Base-Backbone interact. energy: -0.760 local terms energy: -207.550438 where: bonds (distance) C4'-P energy: -44.450 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -53.169 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -54.421 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: 4 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -559.218904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.218904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.218904 (E_RNA) where: Base-Base interactions energy: -353.661 where: short stacking energy: -166.784 Base-Backbone interact. energy: 0.624 local terms energy: -206.181769 where: bonds (distance) C4'-P energy: -46.133 bonds (distance) P-C4' energy: -53.894 flat angles C4'-P-C4' energy: -42.485 flat angles P-C4'-P energy: -27.709 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: 7, replica: 1 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -462.528303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.528303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.528303 (E_RNA) where: Base-Base interactions energy: -269.817 where: short stacking energy: -131.704 Base-Backbone interact. energy: -1.518 local terms energy: -191.192907 where: bonds (distance) C4'-P energy: -44.977 bonds (distance) P-C4' energy: -51.049 flat angles C4'-P-C4' energy: -39.040 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -30.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -304.693316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.693316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.693316 (E_RNA) where: Base-Base interactions energy: -153.925 where: short stacking energy: -93.790 Base-Backbone interact. energy: 2.330 local terms energy: -153.098379 where: bonds (distance) C4'-P energy: -41.247 bonds (distance) P-C4' energy: -48.893 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -5.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -294.471021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.471021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.471021 (E_RNA) where: Base-Base interactions energy: -136.915 where: short stacking energy: -84.508 Base-Backbone interact. energy: -2.419 local terms energy: -155.136500 where: bonds (distance) C4'-P energy: -42.664 bonds (distance) P-C4' energy: -48.744 flat angles C4'-P-C4' energy: -34.938 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -6.636 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: 10, replica: 9 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -207.677188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.677188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.677188 (E_RNA) where: Base-Base interactions energy: -78.155 where: short stacking energy: -65.984 Base-Backbone interact. energy: 0.914 local terms energy: -130.436739 where: bonds (distance) C4'-P energy: -49.222 bonds (distance) P-C4' energy: -36.150 flat angles C4'-P-C4' energy: -35.999 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: 5.482 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: 8 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -760.494891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.494891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.494891 (E_RNA) where: Base-Base interactions energy: -499.375 where: short stacking energy: -253.460 Base-Backbone interact. energy: 1.212 local terms energy: -262.332146 where: bonds (distance) C4'-P energy: -46.270 bonds (distance) P-C4' energy: -46.036 flat angles C4'-P-C4' energy: -59.104 flat angles P-C4'-P energy: -36.571 tors. eta vs tors. theta energy: -74.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -774.985495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.985495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.985495 (E_RNA) where: Base-Base interactions energy: -510.826 where: short stacking energy: -248.182 Base-Backbone interact. energy: -0.153 local terms energy: -264.006238 where: bonds (distance) C4'-P energy: -48.071 bonds (distance) P-C4' energy: -48.972 flat angles C4'-P-C4' energy: -54.302 flat angles P-C4'-P energy: -42.029 tors. eta vs tors. theta energy: -70.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -708.481214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.481214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.481214 (E_RNA) where: Base-Base interactions energy: -490.232 where: short stacking energy: -206.364 Base-Backbone interact. energy: 2.197 local terms energy: -220.446529 where: bonds (distance) C4'-P energy: -45.819 bonds (distance) P-C4' energy: -43.158 flat angles C4'-P-C4' energy: -46.250 flat angles P-C4'-P energy: -31.186 tors. eta vs tors. theta energy: -54.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -626.051973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.051973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.051973 (E_RNA) where: Base-Base interactions energy: -389.882 where: short stacking energy: -183.579 Base-Backbone interact. energy: 0.931 local terms energy: -237.100861 where: bonds (distance) C4'-P energy: -47.849 bonds (distance) P-C4' energy: -46.746 flat angles C4'-P-C4' energy: -51.504 flat angles P-C4'-P energy: -33.040 tors. eta vs tors. theta energy: -57.961 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: 204 Temperature: 1.100000 Total energy: -564.206205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.206205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.206205 (E_RNA) where: Base-Base interactions energy: -347.803 where: short stacking energy: -170.296 Base-Backbone interact. energy: -1.471 local terms energy: -214.932334 where: bonds (distance) C4'-P energy: -51.369 bonds (distance) P-C4' energy: -42.226 flat angles C4'-P-C4' energy: -49.032 flat angles P-C4'-P energy: -29.936 tors. eta vs tors. theta energy: -42.370 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: 10 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -603.651874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.651874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.651874 (E_RNA) where: Base-Base interactions energy: -394.555 where: short stacking energy: -187.383 Base-Backbone interact. energy: 0.071 local terms energy: -209.167891 where: bonds (distance) C4'-P energy: -36.466 bonds (distance) P-C4' energy: -40.569 flat angles C4'-P-C4' energy: -50.870 flat angles P-C4'-P energy: -30.310 tors. eta vs tors. theta energy: -50.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -493.889038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.889038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.889038 (E_RNA) where: Base-Base interactions energy: -290.032 where: short stacking energy: -145.791 Base-Backbone interact. energy: -0.773 local terms energy: -203.083888 where: bonds (distance) C4'-P energy: -36.515 bonds (distance) P-C4' energy: -49.266 flat angles C4'-P-C4' energy: -51.249 flat angles P-C4'-P energy: -30.485 tors. eta vs tors. theta energy: -35.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -317.332495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.332495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.332495 (E_RNA) where: Base-Base interactions energy: -139.169 where: short stacking energy: -91.079 Base-Backbone interact. energy: -0.245 local terms energy: -177.918379 where: bonds (distance) C4'-P energy: -49.629 bonds (distance) P-C4' energy: -49.789 flat angles C4'-P-C4' energy: -46.037 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -12.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -297.246320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.246320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.246320 (E_RNA) where: Base-Base interactions energy: -162.566 where: short stacking energy: -89.148 Base-Backbone interact. energy: -0.921 local terms energy: -133.759341 where: bonds (distance) C4'-P energy: -40.400 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -35.223 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: 0.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -222.282249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.282249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.282249 (E_RNA) where: Base-Base interactions energy: -89.192 where: short stacking energy: -68.293 Base-Backbone interact. energy: 0.278 local terms energy: -133.368365 where: bonds (distance) C4'-P energy: -39.510 bonds (distance) P-C4' energy: -45.749 flat angles C4'-P-C4' energy: -34.914 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: 6.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -763.845823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.845823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.845823 (E_RNA) where: Base-Base interactions energy: -491.731 where: short stacking energy: -231.839 Base-Backbone interact. energy: -1.030 local terms energy: -271.085474 where: bonds (distance) C4'-P energy: -50.454 bonds (distance) P-C4' energy: -52.562 flat angles C4'-P-C4' energy: -56.546 flat angles P-C4'-P energy: -41.967 tors. eta vs tors. theta energy: -69.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -766.861507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.861507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.861507 (E_RNA) where: Base-Base interactions energy: -501.383 where: short stacking energy: -250.492 Base-Backbone interact. energy: -0.507 local terms energy: -264.972079 where: bonds (distance) C4'-P energy: -52.730 bonds (distance) P-C4' energy: -46.022 flat angles C4'-P-C4' energy: -54.718 flat angles P-C4'-P energy: -39.411 tors. eta vs tors. theta energy: -72.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -696.103557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.103557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.103557 (E_RNA) where: Base-Base interactions energy: -472.106 where: short stacking energy: -210.289 Base-Backbone interact. energy: -1.383 local terms energy: -222.614992 where: bonds (distance) C4'-P energy: -45.178 bonds (distance) P-C4' energy: -43.428 flat angles C4'-P-C4' energy: -54.138 flat angles P-C4'-P energy: -30.300 tors. eta vs tors. theta energy: -49.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -641.633213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.633213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.633213 (E_RNA) where: Base-Base interactions energy: -400.666 where: short stacking energy: -210.027 Base-Backbone interact. energy: -0.826 local terms energy: -240.140555 where: bonds (distance) C4'-P energy: -51.325 bonds (distance) P-C4' energy: -45.442 flat angles C4'-P-C4' energy: -44.859 flat angles P-C4'-P energy: -37.667 tors. eta vs tors. theta energy: -60.848 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: 4 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -530.195490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.195490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.195490 (E_RNA) where: Base-Base interactions energy: -321.308 where: short stacking energy: -164.397 Base-Backbone interact. energy: -0.640 local terms energy: -208.246860 where: bonds (distance) C4'-P energy: -35.016 bonds (distance) P-C4' energy: -43.997 flat angles C4'-P-C4' energy: -56.899 flat angles P-C4'-P energy: -34.005 tors. eta vs tors. theta energy: -38.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -571.781080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.781080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.781080 (E_RNA) where: Base-Base interactions energy: -359.448 where: short stacking energy: -173.180 Base-Backbone interact. energy: 0.115 local terms energy: -212.448228 where: bonds (distance) C4'-P energy: -35.908 bonds (distance) P-C4' energy: -49.104 flat angles C4'-P-C4' energy: -46.677 flat angles P-C4'-P energy: -33.728 tors. eta vs tors. theta energy: -47.032 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: 7, replica: 1 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -473.093682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.093682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.093682 (E_RNA) where: Base-Base interactions energy: -286.357 where: short stacking energy: -144.158 Base-Backbone interact. energy: 0.213 local terms energy: -186.949103 where: bonds (distance) C4'-P energy: -38.780 bonds (distance) P-C4' energy: -44.280 flat angles C4'-P-C4' energy: -44.199 flat angles P-C4'-P energy: -31.239 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: 8, replica: 5 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -269.265998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.265998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.265998 (E_RNA) where: Base-Base interactions energy: -109.024 where: short stacking energy: -77.617 Base-Backbone interact. energy: -1.212 local terms energy: -159.029574 where: bonds (distance) C4'-P energy: -33.049 bonds (distance) P-C4' energy: -48.156 flat angles C4'-P-C4' energy: -42.353 flat angles P-C4'-P energy: -28.369 tors. eta vs tors. theta energy: -7.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -297.935273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.935273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.935273 (E_RNA) where: Base-Base interactions energy: -144.016 where: short stacking energy: -81.898 Base-Backbone interact. energy: 2.961 local terms energy: -156.880643 where: bonds (distance) C4'-P energy: -49.440 bonds (distance) P-C4' energy: -46.681 flat angles C4'-P-C4' energy: -35.703 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -0.678 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: 9 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -209.759419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.759419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.759419 (E_RNA) where: Base-Base interactions energy: -69.538 where: short stacking energy: -56.353 Base-Backbone interact. energy: 0.858 local terms energy: -141.079227 where: bonds (distance) C4'-P energy: -49.041 bonds (distance) P-C4' energy: -41.066 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: 3.051 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: 7 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -788.722084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.722084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.722084 (E_RNA) where: Base-Base interactions energy: -533.563 where: short stacking energy: -251.718 Base-Backbone interact. energy: -0.196 local terms energy: -254.962642 where: bonds (distance) C4'-P energy: -48.474 bonds (distance) P-C4' energy: -42.871 flat angles C4'-P-C4' energy: -52.308 flat angles P-C4'-P energy: -37.469 tors. eta vs tors. theta energy: -73.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -760.485639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.485639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.485639 (E_RNA) where: Base-Base interactions energy: -510.970 where: short stacking energy: -247.212 Base-Backbone interact. energy: -0.441 local terms energy: -249.075207 where: bonds (distance) C4'-P energy: -43.246 bonds (distance) P-C4' energy: -49.324 flat angles C4'-P-C4' energy: -51.524 flat angles P-C4'-P energy: -34.570 tors. eta vs tors. theta energy: -70.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -667.094021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.094021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.094021 (E_RNA) where: Base-Base interactions energy: -439.213 where: short stacking energy: -175.563 Base-Backbone interact. energy: 0.667 local terms energy: -228.547644 where: bonds (distance) C4'-P energy: -50.879 bonds (distance) P-C4' energy: -51.519 flat angles C4'-P-C4' energy: -57.175 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -42.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -649.753118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.753118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.753118 (E_RNA) where: Base-Base interactions energy: -411.273 where: short stacking energy: -216.720 Base-Backbone interact. energy: -0.183 local terms energy: -238.297381 where: bonds (distance) C4'-P energy: -39.453 bonds (distance) P-C4' energy: -54.854 flat angles C4'-P-C4' energy: -40.316 flat angles P-C4'-P energy: -40.186 tors. eta vs tors. theta energy: -63.489 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: 5, replica: 10 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -592.836005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.836005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.836005 (E_RNA) where: Base-Base interactions energy: -363.297 where: short stacking energy: -186.409 Base-Backbone interact. energy: 1.217 local terms energy: -230.755756 where: bonds (distance) C4'-P energy: -52.815 bonds (distance) P-C4' energy: -48.164 flat angles C4'-P-C4' energy: -48.053 flat angles P-C4'-P energy: -30.185 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: 6, replica: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -526.014605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.014605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.014605 (E_RNA) where: Base-Base interactions energy: -325.234 where: short stacking energy: -165.389 Base-Backbone interact. energy: 0.044 local terms energy: -200.823889 where: bonds (distance) C4'-P energy: -38.444 bonds (distance) P-C4' energy: -42.539 flat angles C4'-P-C4' energy: -43.538 flat angles P-C4'-P energy: -34.631 tors. eta vs tors. theta energy: -41.671 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: 7, replica: 1 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -492.537541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.537541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.537541 (E_RNA) where: Base-Base interactions energy: -304.468 where: short stacking energy: -147.383 Base-Backbone interact. energy: -1.593 local terms energy: -186.476567 where: bonds (distance) C4'-P energy: -48.859 bonds (distance) P-C4' energy: -46.804 flat angles C4'-P-C4' energy: -37.676 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -29.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -306.217267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.217267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.217267 (E_RNA) where: Base-Base interactions energy: -145.109 where: short stacking energy: -95.234 Base-Backbone interact. energy: 1.087 local terms energy: -162.195693 where: bonds (distance) C4'-P energy: -40.209 bonds (distance) P-C4' energy: -44.776 flat angles C4'-P-C4' energy: -40.850 flat angles P-C4'-P energy: -30.631 tors. eta vs tors. theta energy: -5.730 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: 2 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -294.873861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.873861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.873861 (E_RNA) where: Base-Base interactions energy: -145.897 where: short stacking energy: -83.263 Base-Backbone interact. energy: -0.351 local terms energy: -148.625368 where: bonds (distance) C4'-P energy: -40.505 bonds (distance) P-C4' energy: -43.246 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -29.442 tors. eta vs tors. theta energy: -3.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -210.924485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.924485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.924485 (E_RNA) where: Base-Base interactions energy: -77.769 where: short stacking energy: -64.300 Base-Backbone interact. energy: -1.859 local terms energy: -131.297083 where: bonds (distance) C4'-P energy: -33.857 bonds (distance) P-C4' energy: -35.804 flat angles C4'-P-C4' energy: -44.993 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: 8.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -786.658877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.658877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.658877 (E_RNA) where: Base-Base interactions energy: -512.765 where: short stacking energy: -245.865 Base-Backbone interact. energy: -0.490 local terms energy: -273.403665 where: bonds (distance) C4'-P energy: -50.236 bonds (distance) P-C4' energy: -49.863 flat angles C4'-P-C4' energy: -59.217 flat angles P-C4'-P energy: -32.798 tors. eta vs tors. theta energy: -81.288 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: 2, replica: 3 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -694.501158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.501158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.501158 (E_RNA) where: Base-Base interactions energy: -450.241 where: short stacking energy: -212.722 Base-Backbone interact. energy: -1.436 local terms energy: -242.823636 where: bonds (distance) C4'-P energy: -39.091 bonds (distance) P-C4' energy: -55.449 flat angles C4'-P-C4' energy: -56.034 flat angles P-C4'-P energy: -37.487 tors. eta vs tors. theta energy: -54.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -745.454987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.454987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.454987 (E_RNA) where: Base-Base interactions energy: -494.585 where: short stacking energy: -233.049 Base-Backbone interact. energy: 0.354 local terms energy: -251.224010 where: bonds (distance) C4'-P energy: -53.201 bonds (distance) P-C4' energy: -45.201 flat angles C4'-P-C4' energy: -53.927 flat angles P-C4'-P energy: -31.806 tors. eta vs tors. theta energy: -67.090 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: 6 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -643.819724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.819724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.819724 (E_RNA) where: Base-Base interactions energy: -409.942 where: short stacking energy: -213.669 Base-Backbone interact. energy: -0.340 local terms energy: -233.538436 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -49.019 flat angles C4'-P-C4' energy: -50.263 flat angles P-C4'-P energy: -32.107 tors. eta vs tors. theta energy: -63.093 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: 10 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -594.338266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.338266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.338266 (E_RNA) where: Base-Base interactions energy: -369.035 where: short stacking energy: -171.795 Base-Backbone interact. energy: -1.002 local terms energy: -224.301005 where: bonds (distance) C4'-P energy: -51.317 bonds (distance) P-C4' energy: -43.130 flat angles C4'-P-C4' energy: -43.769 flat angles P-C4'-P energy: -34.077 tors. eta vs tors. theta energy: -52.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -506.709237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.709237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.709237 (E_RNA) where: Base-Base interactions energy: -299.425 where: short stacking energy: -138.705 Base-Backbone interact. energy: -0.395 local terms energy: -206.889136 where: bonds (distance) C4'-P energy: -47.874 bonds (distance) P-C4' energy: -48.778 flat angles C4'-P-C4' energy: -43.858 flat angles P-C4'-P energy: -37.545 tors. eta vs tors. theta energy: -28.833 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: 207 Temperature: 1.200000 Total energy: -461.866592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.866592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.866592 (E_RNA) where: Base-Base interactions energy: -287.930 where: short stacking energy: -133.775 Base-Backbone interact. energy: 2.055 local terms energy: -175.990763 where: bonds (distance) C4'-P energy: -38.326 bonds (distance) P-C4' energy: -46.135 flat angles C4'-P-C4' energy: -37.947 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -30.104 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: 8, replica: 2 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -327.946895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.946895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.946895 (E_RNA) where: Base-Base interactions energy: -177.775 where: short stacking energy: -117.813 Base-Backbone interact. energy: -0.902 local terms energy: -149.269486 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -45.914 flat angles C4'-P-C4' energy: -42.316 flat angles P-C4'-P energy: -30.401 tors. eta vs tors. theta energy: -1.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -293.572439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.572439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.572439 (E_RNA) where: Base-Base interactions energy: -140.471 where: short stacking energy: -96.404 Base-Backbone interact. energy: 0.354 local terms energy: -153.454913 where: bonds (distance) C4'-P energy: -32.052 bonds (distance) P-C4' energy: -38.884 flat angles C4'-P-C4' energy: -44.577 flat angles P-C4'-P energy: -26.709 tors. eta vs tors. theta energy: -11.232 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: 9 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -216.412762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.412762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.412762 (E_RNA) where: Base-Base interactions energy: -96.201 where: short stacking energy: -59.715 Base-Backbone interact. energy: 0.951 local terms energy: -121.162594 where: bonds (distance) C4'-P energy: -30.812 bonds (distance) P-C4' energy: -46.661 flat angles C4'-P-C4' energy: -37.438 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: 7.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -797.781608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.781608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.781608 (E_RNA) where: Base-Base interactions energy: -524.341 where: short stacking energy: -254.998 Base-Backbone interact. energy: -0.120 local terms energy: -273.321513 where: bonds (distance) C4'-P energy: -46.165 bonds (distance) P-C4' energy: -53.784 flat angles C4'-P-C4' energy: -54.954 flat angles P-C4'-P energy: -39.349 tors. eta vs tors. theta energy: -79.070 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: 3 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -689.595845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.595845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.595845 (E_RNA) where: Base-Base interactions energy: -470.949 where: short stacking energy: -203.876 Base-Backbone interact. energy: -0.845 local terms energy: -217.801076 where: bonds (distance) C4'-P energy: -46.651 bonds (distance) P-C4' energy: -39.241 flat angles C4'-P-C4' energy: -48.947 flat angles P-C4'-P energy: -35.173 tors. eta vs tors. theta energy: -47.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -716.361065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.361065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.361065 (E_RNA) where: Base-Base interactions energy: -482.409 where: short stacking energy: -241.718 Base-Backbone interact. energy: -1.266 local terms energy: -232.686800 where: bonds (distance) C4'-P energy: -41.382 bonds (distance) P-C4' energy: -41.394 flat angles C4'-P-C4' energy: -52.497 flat angles P-C4'-P energy: -31.242 tors. eta vs tors. theta energy: -66.172 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: 6 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -619.446672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.446672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.446672 (E_RNA) where: Base-Base interactions energy: -390.105 where: short stacking energy: -201.230 Base-Backbone interact. energy: -0.277 local terms energy: -229.064109 where: bonds (distance) C4'-P energy: -50.653 bonds (distance) P-C4' energy: -41.511 flat angles C4'-P-C4' energy: -46.680 flat angles P-C4'-P energy: -36.181 tors. eta vs tors. theta energy: -54.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -605.129074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.129074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.129074 (E_RNA) where: Base-Base interactions energy: -393.617 where: short stacking energy: -173.129 Base-Backbone interact. energy: -1.311 local terms energy: -210.201698 where: bonds (distance) C4'-P energy: -43.759 bonds (distance) P-C4' energy: -40.388 flat angles C4'-P-C4' energy: -51.385 flat angles P-C4'-P energy: -28.016 tors. eta vs tors. theta energy: -46.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -521.201884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.201884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.201884 (E_RNA) where: Base-Base interactions energy: -324.576 where: short stacking energy: -135.531 Base-Backbone interact. energy: -2.365 local terms energy: -194.261665 where: bonds (distance) C4'-P energy: -39.763 bonds (distance) P-C4' energy: -52.097 flat angles C4'-P-C4' energy: -44.596 flat angles P-C4'-P energy: -28.936 tors. eta vs tors. theta energy: -28.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -455.764759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.764759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.764759 (E_RNA) where: Base-Base interactions energy: -262.206 where: short stacking energy: -133.349 Base-Backbone interact. energy: -1.017 local terms energy: -192.541826 where: bonds (distance) C4'-P energy: -46.599 bonds (distance) P-C4' energy: -38.970 flat angles C4'-P-C4' energy: -39.835 flat angles P-C4'-P energy: -29.462 tors. eta vs tors. theta energy: -37.676 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: 2 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -317.700783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.700783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.700783 (E_RNA) where: Base-Base interactions energy: -157.113 where: short stacking energy: -87.552 Base-Backbone interact. energy: 1.622 local terms energy: -162.209177 where: bonds (distance) C4'-P energy: -42.071 bonds (distance) P-C4' energy: -46.143 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -17.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -256.070277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.070277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.070277 (E_RNA) where: Base-Base interactions energy: -110.093 where: short stacking energy: -74.563 Base-Backbone interact. energy: -0.689 local terms energy: -145.288639 where: bonds (distance) C4'-P energy: -43.210 bonds (distance) P-C4' energy: -48.738 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -2.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -252.526169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.526169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.526169 (E_RNA) where: Base-Base interactions energy: -121.077 where: short stacking energy: -70.396 Base-Backbone interact. energy: 3.345 local terms energy: -134.794588 where: bonds (distance) C4'-P energy: -39.771 bonds (distance) P-C4' energy: -38.204 flat angles C4'-P-C4' energy: -39.203 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: 1.635 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: 7 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -800.364180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.364180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.364180 (E_RNA) where: Base-Base interactions energy: -525.067 where: short stacking energy: -253.802 Base-Backbone interact. energy: -0.607 local terms energy: -274.689730 where: bonds (distance) C4'-P energy: -52.742 bonds (distance) P-C4' energy: -47.047 flat angles C4'-P-C4' energy: -59.306 flat angles P-C4'-P energy: -34.109 tors. eta vs tors. theta energy: -81.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -714.308669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.308669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.308669 (E_RNA) where: Base-Base interactions energy: -481.635 where: short stacking energy: -213.615 Base-Backbone interact. energy: -1.411 local terms energy: -231.262674 where: bonds (distance) C4'-P energy: -42.995 bonds (distance) P-C4' energy: -41.526 flat angles C4'-P-C4' energy: -52.253 flat angles P-C4'-P energy: -39.677 tors. eta vs tors. theta energy: -54.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -725.848267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.848267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.848267 (E_RNA) where: Base-Base interactions energy: -464.148 where: short stacking energy: -220.648 Base-Backbone interact. energy: -0.093 local terms energy: -261.606726 where: bonds (distance) C4'-P energy: -44.399 bonds (distance) P-C4' energy: -57.836 flat angles C4'-P-C4' energy: -48.151 flat angles P-C4'-P energy: -40.538 tors. eta vs tors. theta energy: -70.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -636.120363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.120363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.120363 (E_RNA) where: Base-Base interactions energy: -396.258 where: short stacking energy: -210.546 Base-Backbone interact. energy: -0.673 local terms energy: -239.189045 where: bonds (distance) C4'-P energy: -50.442 bonds (distance) P-C4' energy: -50.167 flat angles C4'-P-C4' energy: -47.740 flat angles P-C4'-P energy: -28.532 tors. eta vs tors. theta energy: -62.308 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: 10 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -617.799894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.799894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.799894 (E_RNA) where: Base-Base interactions energy: -393.873 where: short stacking energy: -183.179 Base-Backbone interact. energy: -0.535 local terms energy: -223.391183 where: bonds (distance) C4'-P energy: -38.367 bonds (distance) P-C4' energy: -53.600 flat angles C4'-P-C4' energy: -48.155 flat angles P-C4'-P energy: -36.664 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: 6, replica: 4 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -515.911291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.911291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.911291 (E_RNA) where: Base-Base interactions energy: -324.935 where: short stacking energy: -164.313 Base-Backbone interact. energy: 0.167 local terms energy: -191.142895 where: bonds (distance) C4'-P energy: -43.452 bonds (distance) P-C4' energy: -37.098 flat angles C4'-P-C4' energy: -41.879 flat angles P-C4'-P energy: -30.178 tors. eta vs tors. theta energy: -38.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -466.654608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.654608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.654608 (E_RNA) where: Base-Base interactions energy: -293.753 where: short stacking energy: -145.429 Base-Backbone interact. energy: -1.421 local terms energy: -171.480837 where: bonds (distance) C4'-P energy: -39.767 bonds (distance) P-C4' energy: -41.950 flat angles C4'-P-C4' energy: -43.089 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -31.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -316.613872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.613872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.613872 (E_RNA) where: Base-Base interactions energy: -161.289 where: short stacking energy: -85.735 Base-Backbone interact. energy: 0.296 local terms energy: -155.620258 where: bonds (distance) C4'-P energy: -40.610 bonds (distance) P-C4' energy: -36.631 flat angles C4'-P-C4' energy: -45.997 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -5.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -258.825497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.825497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.825497 (E_RNA) where: Base-Base interactions energy: -118.092 where: short stacking energy: -73.062 Base-Backbone interact. energy: 0.200 local terms energy: -140.934035 where: bonds (distance) C4'-P energy: -33.592 bonds (distance) P-C4' energy: -43.942 flat angles C4'-P-C4' energy: -41.874 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -1.548 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: 9 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -269.490712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.490712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.490712 (E_RNA) where: Base-Base interactions energy: -134.397 where: short stacking energy: -78.357 Base-Backbone interact. energy: 2.819 local terms energy: -137.912846 where: bonds (distance) C4'-P energy: -42.028 bonds (distance) P-C4' energy: -46.349 flat angles C4'-P-C4' energy: -42.174 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: 3.327 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: 1, replica: 7 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -798.181902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.181902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.181902 (E_RNA) where: Base-Base interactions energy: -532.002 where: short stacking energy: -256.436 Base-Backbone interact. energy: -1.655 local terms energy: -264.524841 where: bonds (distance) C4'-P energy: -51.775 bonds (distance) P-C4' energy: -47.805 flat angles C4'-P-C4' energy: -52.818 flat angles P-C4'-P energy: -36.789 tors. eta vs tors. theta energy: -75.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -728.137857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.137857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.137857 (E_RNA) where: Base-Base interactions energy: -486.493 where: short stacking energy: -211.219 Base-Backbone interact. energy: -0.667 local terms energy: -240.978062 where: bonds (distance) C4'-P energy: -48.673 bonds (distance) P-C4' energy: -43.573 flat angles C4'-P-C4' energy: -47.652 flat angles P-C4'-P energy: -46.295 tors. eta vs tors. theta energy: -54.785 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: 210 Temperature: 1.000000 Total energy: -720.916845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.916845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.916845 (E_RNA) where: Base-Base interactions energy: -470.410 where: short stacking energy: -231.512 Base-Backbone interact. energy: -0.702 local terms energy: -249.804842 where: bonds (distance) C4'-P energy: -43.881 bonds (distance) P-C4' energy: -56.396 flat angles C4'-P-C4' energy: -48.787 flat angles P-C4'-P energy: -36.894 tors. eta vs tors. theta energy: -63.846 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: 6 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -622.552794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.552794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.552794 (E_RNA) where: Base-Base interactions energy: -383.441 where: short stacking energy: -200.688 Base-Backbone interact. energy: -0.623 local terms energy: -238.488056 where: bonds (distance) C4'-P energy: -51.958 bonds (distance) P-C4' energy: -48.790 flat angles C4'-P-C4' energy: -51.765 flat angles P-C4'-P energy: -31.016 tors. eta vs tors. theta energy: -54.959 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: 10 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -620.616021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.616021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.616021 (E_RNA) where: Base-Base interactions energy: -408.616 where: short stacking energy: -202.535 Base-Backbone interact. energy: -0.453 local terms energy: -211.547428 where: bonds (distance) C4'-P energy: -39.489 bonds (distance) P-C4' energy: -48.336 flat angles C4'-P-C4' energy: -43.525 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -53.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -602.051366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.051366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.051366 (E_RNA) where: Base-Base interactions energy: -390.451 where: short stacking energy: -198.133 Base-Backbone interact. energy: 1.545 local terms energy: -213.145463 where: bonds (distance) C4'-P energy: -38.478 bonds (distance) P-C4' energy: -48.474 flat angles C4'-P-C4' energy: -51.728 flat angles P-C4'-P energy: -27.746 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: 7, replica: 1 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -472.036174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.036174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.036174 (E_RNA) where: Base-Base interactions energy: -284.118 where: short stacking energy: -139.080 Base-Backbone interact. energy: 1.424 local terms energy: -189.342011 where: bonds (distance) C4'-P energy: -36.619 bonds (distance) P-C4' energy: -46.203 flat angles C4'-P-C4' energy: -53.570 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -29.159 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: 2 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -328.780039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.780039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.780039 (E_RNA) where: Base-Base interactions energy: -167.971 where: short stacking energy: -91.920 Base-Backbone interact. energy: -0.989 local terms energy: -159.819549 where: bonds (distance) C4'-P energy: -43.902 bonds (distance) P-C4' energy: -37.350 flat angles C4'-P-C4' energy: -41.432 flat angles P-C4'-P energy: -27.201 tors. eta vs tors. theta energy: -9.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -275.062041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.062041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.062041 (E_RNA) where: Base-Base interactions energy: -115.553 where: short stacking energy: -68.418 Base-Backbone interact. energy: -0.876 local terms energy: -158.632604 where: bonds (distance) C4'-P energy: -45.627 bonds (distance) P-C4' energy: -48.493 flat angles C4'-P-C4' energy: -43.337 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: 0.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -199.348892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.348892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.348892 (E_RNA) where: Base-Base interactions energy: -62.554 where: short stacking energy: -54.466 Base-Backbone interact. energy: -0.972 local terms energy: -135.823442 where: bonds (distance) C4'-P energy: -43.651 bonds (distance) P-C4' energy: -32.723 flat angles C4'-P-C4' energy: -44.830 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: 12.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -795.916249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.916249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.916249 (E_RNA) where: Base-Base interactions energy: -536.851 where: short stacking energy: -253.093 Base-Backbone interact. energy: -0.416 local terms energy: -258.649368 where: bonds (distance) C4'-P energy: -50.825 bonds (distance) P-C4' energy: -50.187 flat angles C4'-P-C4' energy: -56.893 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -74.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -772.342147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.342147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.342147 (E_RNA) where: Base-Base interactions energy: -489.529 where: short stacking energy: -250.061 Base-Backbone interact. energy: -0.293 local terms energy: -282.520178 where: bonds (distance) C4'-P energy: -51.539 bonds (distance) P-C4' energy: -53.188 flat angles C4'-P-C4' energy: -56.299 flat angles P-C4'-P energy: -43.567 tors. eta vs tors. theta energy: -77.927 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: 3, replica: 3 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -695.469618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.469618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.469618 (E_RNA) where: Base-Base interactions energy: -485.730 where: short stacking energy: -194.276 Base-Backbone interact. energy: 0.431 local terms energy: -210.170306 where: bonds (distance) C4'-P energy: -30.756 bonds (distance) P-C4' energy: -41.393 flat angles C4'-P-C4' energy: -52.571 flat angles P-C4'-P energy: -32.454 tors. eta vs tors. theta energy: -52.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -651.661093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.661093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.661093 (E_RNA) where: Base-Base interactions energy: -429.753 where: short stacking energy: -207.057 Base-Backbone interact. energy: 1.531 local terms energy: -223.438533 where: bonds (distance) C4'-P energy: -49.950 bonds (distance) P-C4' energy: -35.699 flat angles C4'-P-C4' energy: -54.290 flat angles P-C4'-P energy: -33.295 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -630.173357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.173357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.173357 (E_RNA) where: Base-Base interactions energy: -411.239 where: short stacking energy: -201.847 Base-Backbone interact. energy: -2.033 local terms energy: -216.901594 where: bonds (distance) C4'-P energy: -38.328 bonds (distance) P-C4' energy: -47.666 flat angles C4'-P-C4' energy: -49.053 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -54.461 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: 6, replica: 4 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -542.240556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.240556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.240556 (E_RNA) where: Base-Base interactions energy: -325.728 where: short stacking energy: -162.840 Base-Backbone interact. energy: -0.565 local terms energy: -215.947092 where: bonds (distance) C4'-P energy: -51.433 bonds (distance) P-C4' energy: -43.896 flat angles C4'-P-C4' energy: -45.712 flat angles P-C4'-P energy: -31.333 tors. eta vs tors. theta energy: -43.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -481.890886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.890886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.890886 (E_RNA) where: Base-Base interactions energy: -309.266 where: short stacking energy: -165.610 Base-Backbone interact. energy: -0.387 local terms energy: -172.238422 where: bonds (distance) C4'-P energy: -49.950 bonds (distance) P-C4' energy: -44.540 flat angles C4'-P-C4' energy: -44.913 flat angles P-C4'-P energy: -9.300 tors. eta vs tors. theta energy: -23.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -318.125873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.125873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.125873 (E_RNA) where: Base-Base interactions energy: -161.235 where: short stacking energy: -112.928 Base-Backbone interact. energy: 1.365 local terms energy: -158.255958 where: bonds (distance) C4'-P energy: -34.073 bonds (distance) P-C4' energy: -51.052 flat angles C4'-P-C4' energy: -39.683 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -11.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -304.415981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.415981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.415981 (E_RNA) where: Base-Base interactions energy: -148.913 where: short stacking energy: -82.662 Base-Backbone interact. energy: -2.047 local terms energy: -153.456574 where: bonds (distance) C4'-P energy: -40.334 bonds (distance) P-C4' energy: -43.215 flat angles C4'-P-C4' energy: -40.038 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -14.006 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: 5 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -207.347769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.347769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.347769 (E_RNA) where: Base-Base interactions energy: -57.971 where: short stacking energy: -59.445 Base-Backbone interact. energy: 0.741 local terms energy: -150.117697 where: bonds (distance) C4'-P energy: -47.892 bonds (distance) P-C4' energy: -40.302 flat angles C4'-P-C4' energy: -38.947 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: 1.696 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: 1, replica: 8 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -751.043088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.043088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.043088 (E_RNA) where: Base-Base interactions energy: -484.084 where: short stacking energy: -230.702 Base-Backbone interact. energy: -0.176 local terms energy: -266.782659 where: bonds (distance) C4'-P energy: -42.546 bonds (distance) P-C4' energy: -56.919 flat angles C4'-P-C4' energy: -52.340 flat angles P-C4'-P energy: -41.193 tors. eta vs tors. theta energy: -73.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -799.638301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.638301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.638301 (E_RNA) where: Base-Base interactions energy: -531.000 where: short stacking energy: -262.023 Base-Backbone interact. energy: -0.076 local terms energy: -268.561930 where: bonds (distance) C4'-P energy: -43.923 bonds (distance) P-C4' energy: -53.563 flat angles C4'-P-C4' energy: -57.940 flat angles P-C4'-P energy: -37.857 tors. eta vs tors. theta energy: -75.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -698.085903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.085903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.085903 (E_RNA) where: Base-Base interactions energy: -462.904 where: short stacking energy: -229.944 Base-Backbone interact. energy: -0.271 local terms energy: -234.911153 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -45.368 flat angles C4'-P-C4' energy: -44.470 flat angles P-C4'-P energy: -32.430 tors. eta vs tors. theta energy: -71.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -658.961445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.961445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.961445 (E_RNA) where: Base-Base interactions energy: -424.367 where: short stacking energy: -185.856 Base-Backbone interact. energy: 0.737 local terms energy: -235.331464 where: bonds (distance) C4'-P energy: -48.144 bonds (distance) P-C4' energy: -57.726 flat angles C4'-P-C4' energy: -51.887 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -51.457 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: 6 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -602.720346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.720346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.720346 (E_RNA) where: Base-Base interactions energy: -377.142 where: short stacking energy: -194.028 Base-Backbone interact. energy: -0.243 local terms energy: -225.335174 where: bonds (distance) C4'-P energy: -43.965 bonds (distance) P-C4' energy: -52.317 flat angles C4'-P-C4' energy: -44.429 flat angles P-C4'-P energy: -32.806 tors. eta vs tors. theta energy: -51.819 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: 4 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -553.463301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.463301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.463301 (E_RNA) where: Base-Base interactions energy: -345.952 where: short stacking energy: -151.042 Base-Backbone interact. energy: 2.316 local terms energy: -209.827920 where: bonds (distance) C4'-P energy: -48.100 bonds (distance) P-C4' energy: -48.426 flat angles C4'-P-C4' energy: -45.299 flat angles P-C4'-P energy: -31.419 tors. eta vs tors. theta energy: -36.584 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: 7, replica: 1 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -501.328546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.328546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.328546 (E_RNA) where: Base-Base interactions energy: -312.498 where: short stacking energy: -163.119 Base-Backbone interact. energy: -0.345 local terms energy: -188.485071 where: bonds (distance) C4'-P energy: -37.525 bonds (distance) P-C4' energy: -38.220 flat angles C4'-P-C4' energy: -47.748 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -38.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -312.460179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.460179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.460179 (E_RNA) where: Base-Base interactions energy: -138.764 where: short stacking energy: -91.408 Base-Backbone interact. energy: 1.572 local terms energy: -175.268451 where: bonds (distance) C4'-P energy: -41.425 bonds (distance) P-C4' energy: -43.845 flat angles C4'-P-C4' energy: -45.877 flat angles P-C4'-P energy: -34.006 tors. eta vs tors. theta energy: -10.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -325.789611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.789611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.789611 (E_RNA) where: Base-Base interactions energy: -173.267 where: short stacking energy: -97.663 Base-Backbone interact. energy: -0.326 local terms energy: -152.196638 where: bonds (distance) C4'-P energy: -44.454 bonds (distance) P-C4' energy: -45.974 flat angles C4'-P-C4' energy: -35.206 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -10.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -216.811564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.811564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.811564 (E_RNA) where: Base-Base interactions energy: -84.821 where: short stacking energy: -51.461 Base-Backbone interact. energy: -2.143 local terms energy: -129.847386 where: bonds (distance) C4'-P energy: -38.001 bonds (distance) P-C4' energy: -41.302 flat angles C4'-P-C4' energy: -38.079 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: 1.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -771.088079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.088079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.088079 (E_RNA) where: Base-Base interactions energy: -506.527 where: short stacking energy: -238.716 Base-Backbone interact. energy: 1.154 local terms energy: -265.715505 where: bonds (distance) C4'-P energy: -49.779 bonds (distance) P-C4' energy: -52.541 flat angles C4'-P-C4' energy: -54.498 flat angles P-C4'-P energy: -36.717 tors. eta vs tors. theta energy: -72.180 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: 2, replica: 7 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -796.301773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.301773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.301773 (E_RNA) where: Base-Base interactions energy: -519.642 where: short stacking energy: -266.946 Base-Backbone interact. energy: -0.052 local terms energy: -276.607775 where: bonds (distance) C4'-P energy: -49.765 bonds (distance) P-C4' energy: -55.406 flat angles C4'-P-C4' energy: -58.299 flat angles P-C4'-P energy: -37.737 tors. eta vs tors. theta energy: -75.401 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: 213 Temperature: 1.000000 Total energy: -720.001136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.001136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.001136 (E_RNA) where: Base-Base interactions energy: -460.570 where: short stacking energy: -221.571 Base-Backbone interact. energy: 0.436 local terms energy: -259.867330 where: bonds (distance) C4'-P energy: -43.807 bonds (distance) P-C4' energy: -53.268 flat angles C4'-P-C4' energy: -56.355 flat angles P-C4'-P energy: -36.591 tors. eta vs tors. theta energy: -69.846 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: 3 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -619.117953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.117953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.117953 (E_RNA) where: Base-Base interactions energy: -419.873 where: short stacking energy: -158.463 Base-Backbone interact. energy: 1.705 local terms energy: -200.949938 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -53.913 flat angles C4'-P-C4' energy: -51.042 flat angles P-C4'-P energy: -25.034 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: 6 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -568.893520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.893520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.893520 (E_RNA) where: Base-Base interactions energy: -364.781 where: short stacking energy: -177.520 Base-Backbone interact. energy: -0.497 local terms energy: -203.615410 where: bonds (distance) C4'-P energy: -48.641 bonds (distance) P-C4' energy: -36.217 flat angles C4'-P-C4' energy: -40.859 flat angles P-C4'-P energy: -27.831 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: 6, replica: 4 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -574.128882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.128882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.128882 (E_RNA) where: Base-Base interactions energy: -353.638 where: short stacking energy: -166.314 Base-Backbone interact. energy: -0.634 local terms energy: -219.856976 where: bonds (distance) C4'-P energy: -37.545 bonds (distance) P-C4' energy: -52.586 flat angles C4'-P-C4' energy: -46.739 flat angles P-C4'-P energy: -37.187 tors. eta vs tors. theta energy: -45.800 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: 1 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -485.801763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.801763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.801763 (E_RNA) where: Base-Base interactions energy: -293.413 where: short stacking energy: -135.970 Base-Backbone interact. energy: 0.970 local terms energy: -193.358762 where: bonds (distance) C4'-P energy: -45.802 bonds (distance) P-C4' energy: -47.487 flat angles C4'-P-C4' energy: -44.344 flat angles P-C4'-P energy: -31.408 tors. eta vs tors. theta energy: -24.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -301.622670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.622670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.622670 (E_RNA) where: Base-Base interactions energy: -157.463 where: short stacking energy: -104.108 Base-Backbone interact. energy: 1.205 local terms energy: -145.364377 where: bonds (distance) C4'-P energy: -31.974 bonds (distance) P-C4' energy: -39.490 flat angles C4'-P-C4' energy: -41.202 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -13.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -295.614679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.614679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.614679 (E_RNA) where: Base-Base interactions energy: -161.100 where: short stacking energy: -97.422 Base-Backbone interact. energy: 0.138 local terms energy: -134.653294 where: bonds (distance) C4'-P energy: -34.236 bonds (distance) P-C4' energy: -48.931 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -6.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -199.300398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.300398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.300398 (E_RNA) where: Base-Base interactions energy: -69.160 where: short stacking energy: -63.972 Base-Backbone interact. energy: 1.576 local terms energy: -131.716526 where: bonds (distance) C4'-P energy: -41.200 bonds (distance) P-C4' energy: -43.334 flat angles C4'-P-C4' energy: -36.054 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: 8.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -808.337868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.337868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.337868 (E_RNA) where: Base-Base interactions energy: -534.755 where: short stacking energy: -261.229 Base-Backbone interact. energy: 0.066 local terms energy: -273.649431 where: bonds (distance) C4'-P energy: -52.049 bonds (distance) P-C4' energy: -47.236 flat angles C4'-P-C4' energy: -57.894 flat angles P-C4'-P energy: -36.854 tors. eta vs tors. theta energy: -79.616 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: 8 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -747.702542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.702542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.702542 (E_RNA) where: Base-Base interactions energy: -486.928 where: short stacking energy: -232.457 Base-Backbone interact. energy: -0.470 local terms energy: -260.303940 where: bonds (distance) C4'-P energy: -47.102 bonds (distance) P-C4' energy: -51.107 flat angles C4'-P-C4' energy: -54.281 flat angles P-C4'-P energy: -33.470 tors. eta vs tors. theta energy: -74.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -708.888172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.888172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.888172 (E_RNA) where: Base-Base interactions energy: -445.243 where: short stacking energy: -226.917 Base-Backbone interact. energy: -1.393 local terms energy: -262.252449 where: bonds (distance) C4'-P energy: -50.483 bonds (distance) P-C4' energy: -42.925 flat angles C4'-P-C4' energy: -55.340 flat angles P-C4'-P energy: -37.801 tors. eta vs tors. theta energy: -75.703 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: 3 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -647.110357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.110357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.110357 (E_RNA) where: Base-Base interactions energy: -426.334 where: short stacking energy: -191.510 Base-Backbone interact. energy: -1.219 local terms energy: -219.556756 where: bonds (distance) C4'-P energy: -51.158 bonds (distance) P-C4' energy: -46.347 flat angles C4'-P-C4' energy: -47.834 flat angles P-C4'-P energy: -29.442 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: 5, replica: 6 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -569.424314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.424314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.424314 (E_RNA) where: Base-Base interactions energy: -361.088 where: short stacking energy: -184.049 Base-Backbone interact. energy: -0.705 local terms energy: -207.631928 where: bonds (distance) C4'-P energy: -42.914 bonds (distance) P-C4' energy: -37.155 flat angles C4'-P-C4' energy: -46.252 flat angles P-C4'-P energy: -32.681 tors. eta vs tors. theta energy: -48.629 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: 4 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -555.105303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.105303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.105303 (E_RNA) where: Base-Base interactions energy: -362.770 where: short stacking energy: -172.706 Base-Backbone interact. energy: 2.330 local terms energy: -194.664805 where: bonds (distance) C4'-P energy: -30.650 bonds (distance) P-C4' energy: -35.278 flat angles C4'-P-C4' energy: -48.948 flat angles P-C4'-P energy: -34.521 tors. eta vs tors. theta energy: -45.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -462.241663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.241663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.241663 (E_RNA) where: Base-Base interactions energy: -275.667 where: short stacking energy: -136.678 Base-Backbone interact. energy: -0.521 local terms energy: -186.053672 where: bonds (distance) C4'-P energy: -43.619 bonds (distance) P-C4' energy: -44.689 flat angles C4'-P-C4' energy: -38.723 flat angles P-C4'-P energy: -36.416 tors. eta vs tors. theta energy: -22.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -316.727905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.727905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.727905 (E_RNA) where: Base-Base interactions energy: -163.452 where: short stacking energy: -100.257 Base-Backbone interact. energy: -0.862 local terms energy: -152.413693 where: bonds (distance) C4'-P energy: -39.055 bonds (distance) P-C4' energy: -37.823 flat angles C4'-P-C4' energy: -35.376 flat angles P-C4'-P energy: -28.518 tors. eta vs tors. theta energy: -11.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -314.505951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.505951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.505951 (E_RNA) where: Base-Base interactions energy: -146.792 where: short stacking energy: -89.468 Base-Backbone interact. energy: -0.497 local terms energy: -167.217373 where: bonds (distance) C4'-P energy: -41.498 bonds (distance) P-C4' energy: -36.706 flat angles C4'-P-C4' energy: -40.078 flat angles P-C4'-P energy: -35.110 tors. eta vs tors. theta energy: -13.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -231.359025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.359025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.359025 (E_RNA) where: Base-Base interactions energy: -98.083 where: short stacking energy: -73.482 Base-Backbone interact. energy: -1.831 local terms energy: -131.445388 where: bonds (distance) C4'-P energy: -40.652 bonds (distance) P-C4' energy: -42.770 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -2.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -820.830406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.830406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.830406 (E_RNA) where: Base-Base interactions energy: -551.713 where: short stacking energy: -270.015 Base-Backbone interact. energy: -0.444 local terms energy: -268.673176 where: bonds (distance) C4'-P energy: -45.015 bonds (distance) P-C4' energy: -52.913 flat angles C4'-P-C4' energy: -53.906 flat angles P-C4'-P energy: -38.033 tors. eta vs tors. theta energy: -78.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -741.263381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.263381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.263381 (E_RNA) where: Base-Base interactions energy: -484.520 where: short stacking energy: -229.323 Base-Backbone interact. energy: -1.049 local terms energy: -255.694350 where: bonds (distance) C4'-P energy: -49.933 bonds (distance) P-C4' energy: -55.211 flat angles C4'-P-C4' energy: -47.966 flat angles P-C4'-P energy: -33.540 tors. eta vs tors. theta energy: -69.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -712.166534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.166534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.166534 (E_RNA) where: Base-Base interactions energy: -458.380 where: short stacking energy: -217.115 Base-Backbone interact. energy: 0.811 local terms energy: -254.598438 where: bonds (distance) C4'-P energy: -47.879 bonds (distance) P-C4' energy: -44.730 flat angles C4'-P-C4' energy: -57.924 flat angles P-C4'-P energy: -37.040 tors. eta vs tors. theta energy: -67.026 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: 4, replica: 3 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -651.984787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.984787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.984787 (E_RNA) where: Base-Base interactions energy: -426.498 where: short stacking energy: -193.063 Base-Backbone interact. energy: -0.438 local terms energy: -225.049155 where: bonds (distance) C4'-P energy: -41.777 bonds (distance) P-C4' energy: -47.332 flat angles C4'-P-C4' energy: -46.295 flat angles P-C4'-P energy: -37.177 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: 6 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -559.103319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.103319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.103319 (E_RNA) where: Base-Base interactions energy: -348.890 where: short stacking energy: -158.645 Base-Backbone interact. energy: -0.328 local terms energy: -209.885501 where: bonds (distance) C4'-P energy: -44.183 bonds (distance) P-C4' energy: -45.253 flat angles C4'-P-C4' energy: -44.416 flat angles P-C4'-P energy: -33.706 tors. eta vs tors. theta energy: -42.326 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: 4 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -537.755475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.755475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.755475 (E_RNA) where: Base-Base interactions energy: -330.528 where: short stacking energy: -165.114 Base-Backbone interact. energy: -0.074 local terms energy: -207.152518 where: bonds (distance) C4'-P energy: -37.055 bonds (distance) P-C4' energy: -53.970 flat angles C4'-P-C4' energy: -44.355 flat angles P-C4'-P energy: -33.148 tors. eta vs tors. theta energy: -38.625 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: 1 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -461.648693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.648693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.648693 (E_RNA) where: Base-Base interactions energy: -276.923 where: short stacking energy: -137.588 Base-Backbone interact. energy: -0.903 local terms energy: -183.822653 where: bonds (distance) C4'-P energy: -37.654 bonds (distance) P-C4' energy: -48.639 flat angles C4'-P-C4' energy: -39.096 flat angles P-C4'-P energy: -28.107 tors. eta vs tors. theta energy: -30.325 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: 8, replica: 9 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -305.364621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.364621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.364621 (E_RNA) where: Base-Base interactions energy: -152.791 where: short stacking energy: -76.815 Base-Backbone interact. energy: -0.654 local terms energy: -151.919216 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -47.538 flat angles C4'-P-C4' energy: -43.009 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: 2.285 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: 9, replica: 2 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -275.684493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.684493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.684493 (E_RNA) where: Base-Base interactions energy: -124.027 where: short stacking energy: -80.486 Base-Backbone interact. energy: -0.292 local terms energy: -151.365116 where: bonds (distance) C4'-P energy: -44.670 bonds (distance) P-C4' energy: -43.108 flat angles C4'-P-C4' energy: -38.688 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -4.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -242.737710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.737710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.737710 (E_RNA) where: Base-Base interactions energy: -107.645 where: short stacking energy: -65.506 Base-Backbone interact. energy: -2.299 local terms energy: -132.793010 where: bonds (distance) C4'-P energy: -33.676 bonds (distance) P-C4' energy: -44.570 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -5.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -802.694382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.694382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.694382 (E_RNA) where: Base-Base interactions energy: -520.322 where: short stacking energy: -267.636 Base-Backbone interact. energy: 0.195 local terms energy: -282.567344 where: bonds (distance) C4'-P energy: -47.898 bonds (distance) P-C4' energy: -52.274 flat angles C4'-P-C4' energy: -58.008 flat angles P-C4'-P energy: -40.447 tors. eta vs tors. theta energy: -83.940 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: 8 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -762.775761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.775761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.775761 (E_RNA) where: Base-Base interactions energy: -509.207 where: short stacking energy: -251.820 Base-Backbone interact. energy: -0.164 local terms energy: -253.404026 where: bonds (distance) C4'-P energy: -41.812 bonds (distance) P-C4' energy: -52.804 flat angles C4'-P-C4' energy: -45.406 flat angles P-C4'-P energy: -38.796 tors. eta vs tors. theta energy: -74.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -719.287970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.287970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.287970 (E_RNA) where: Base-Base interactions energy: -471.650 where: short stacking energy: -224.917 Base-Backbone interact. energy: 0.071 local terms energy: -247.708744 where: bonds (distance) C4'-P energy: -49.413 bonds (distance) P-C4' energy: -34.549 flat angles C4'-P-C4' energy: -54.916 flat angles P-C4'-P energy: -41.771 tors. eta vs tors. theta energy: -67.059 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: 3 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -663.188661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.188661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.188661 (E_RNA) where: Base-Base interactions energy: -449.299 where: short stacking energy: -188.935 Base-Backbone interact. energy: 2.415 local terms energy: -216.304215 where: bonds (distance) C4'-P energy: -45.098 bonds (distance) P-C4' energy: -49.710 flat angles C4'-P-C4' energy: -40.222 flat angles P-C4'-P energy: -29.872 tors. eta vs tors. theta energy: -51.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -587.661393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.661393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.661393 (E_RNA) where: Base-Base interactions energy: -364.846 where: short stacking energy: -165.211 Base-Backbone interact. energy: 3.391 local terms energy: -226.206030 where: bonds (distance) C4'-P energy: -42.799 bonds (distance) P-C4' energy: -56.003 flat angles C4'-P-C4' energy: -44.979 flat angles P-C4'-P energy: -38.991 tors. eta vs tors. theta energy: -43.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -541.877910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.877910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.877910 (E_RNA) where: Base-Base interactions energy: -338.805 where: short stacking energy: -176.245 Base-Backbone interact. energy: 0.754 local terms energy: -203.826479 where: bonds (distance) C4'-P energy: -38.270 bonds (distance) P-C4' energy: -53.991 flat angles C4'-P-C4' energy: -48.219 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -38.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -465.557294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.557294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.557294 (E_RNA) where: Base-Base interactions energy: -288.935 where: short stacking energy: -134.403 Base-Backbone interact. energy: -0.575 local terms energy: -176.046410 where: bonds (distance) C4'-P energy: -37.783 bonds (distance) P-C4' energy: -44.578 flat angles C4'-P-C4' energy: -41.947 flat angles P-C4'-P energy: -31.517 tors. eta vs tors. theta energy: -20.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -287.435119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.435119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.435119 (E_RNA) where: Base-Base interactions energy: -146.310 where: short stacking energy: -77.579 Base-Backbone interact. energy: -0.434 local terms energy: -140.691277 where: bonds (distance) C4'-P energy: -34.168 bonds (distance) P-C4' energy: -42.040 flat angles C4'-P-C4' energy: -45.166 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: 2.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -259.462490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.462490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.462490 (E_RNA) where: Base-Base interactions energy: -106.488 where: short stacking energy: -71.669 Base-Backbone interact. energy: 2.623 local terms energy: -155.597131 where: bonds (distance) C4'-P energy: -41.511 bonds (distance) P-C4' energy: -37.991 flat angles C4'-P-C4' energy: -38.400 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -13.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -276.589068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.589068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.589068 (E_RNA) where: Base-Base interactions energy: -144.409 where: short stacking energy: -79.105 Base-Backbone interact. energy: -1.254 local terms energy: -130.926371 where: bonds (distance) C4'-P energy: -42.714 bonds (distance) P-C4' energy: -34.171 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -27.689 tors. eta vs tors. theta energy: 2.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -805.825207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.825207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.825207 (E_RNA) where: Base-Base interactions energy: -541.822 where: short stacking energy: -258.756 Base-Backbone interact. energy: -0.217 local terms energy: -263.786613 where: bonds (distance) C4'-P energy: -39.658 bonds (distance) P-C4' energy: -43.293 flat angles C4'-P-C4' energy: -56.207 flat angles P-C4'-P energy: -46.147 tors. eta vs tors. theta energy: -78.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -764.994976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.994976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.994976 (E_RNA) where: Base-Base interactions energy: -492.984 where: short stacking energy: -248.665 Base-Backbone interact. energy: 0.130 local terms energy: -272.141667 where: bonds (distance) C4'-P energy: -48.396 bonds (distance) P-C4' energy: -54.839 flat angles C4'-P-C4' energy: -59.316 flat angles P-C4'-P energy: -35.057 tors. eta vs tors. theta energy: -74.534 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: 3, replica: 10 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -716.465726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.465726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.465726 (E_RNA) where: Base-Base interactions energy: -466.855 where: short stacking energy: -233.887 Base-Backbone interact. energy: -0.484 local terms energy: -249.126543 where: bonds (distance) C4'-P energy: -47.480 bonds (distance) P-C4' energy: -44.921 flat angles C4'-P-C4' energy: -50.214 flat angles P-C4'-P energy: -33.107 tors. eta vs tors. theta energy: -73.405 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: 3 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -682.464251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.464251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.464251 (E_RNA) where: Base-Base interactions energy: -466.649 where: short stacking energy: -183.670 Base-Backbone interact. energy: -1.042 local terms energy: -214.773273 where: bonds (distance) C4'-P energy: -46.200 bonds (distance) P-C4' energy: -49.296 flat angles C4'-P-C4' energy: -47.134 flat angles P-C4'-P energy: -27.552 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: 5, replica: 4 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -577.825628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.825628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.825628 (E_RNA) where: Base-Base interactions energy: -368.264 where: short stacking energy: -163.730 Base-Backbone interact. energy: -1.423 local terms energy: -208.138004 where: bonds (distance) C4'-P energy: -50.527 bonds (distance) P-C4' energy: -46.410 flat angles C4'-P-C4' energy: -49.209 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -37.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -562.651901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.651901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.651901 (E_RNA) where: Base-Base interactions energy: -349.540 where: short stacking energy: -175.001 Base-Backbone interact. energy: 0.331 local terms energy: -213.443585 where: bonds (distance) C4'-P energy: -50.348 bonds (distance) P-C4' energy: -52.967 flat angles C4'-P-C4' energy: -40.793 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -52.723 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: 7, replica: 1 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -461.110443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.110443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.110443 (E_RNA) where: Base-Base interactions energy: -287.153 where: short stacking energy: -144.364 Base-Backbone interact. energy: -1.643 local terms energy: -172.313857 where: bonds (distance) C4'-P energy: -43.308 bonds (distance) P-C4' energy: -49.326 flat angles C4'-P-C4' energy: -35.404 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -22.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -297.498629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.498629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.498629 (E_RNA) where: Base-Base interactions energy: -153.368 where: short stacking energy: -85.492 Base-Backbone interact. energy: -0.793 local terms energy: -143.337316 where: bonds (distance) C4'-P energy: -30.643 bonds (distance) P-C4' energy: -49.122 flat angles C4'-P-C4' energy: -39.803 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -1.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -249.266038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.266038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.266038 (E_RNA) where: Base-Base interactions energy: -110.082 where: short stacking energy: -81.091 Base-Backbone interact. energy: 0.211 local terms energy: -139.395525 where: bonds (distance) C4'-P energy: -33.912 bonds (distance) P-C4' energy: -48.151 flat angles C4'-P-C4' energy: -40.371 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -0.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -284.397911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.397911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.397911 (E_RNA) where: Base-Base interactions energy: -141.208 where: short stacking energy: -72.765 Base-Backbone interact. energy: -2.165 local terms energy: -141.024848 where: bonds (distance) C4'-P energy: -38.931 bonds (distance) P-C4' energy: -49.013 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -9.434 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: 7 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -847.285531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.285531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.285531 (E_RNA) where: Base-Base interactions energy: -565.033 where: short stacking energy: -280.577 Base-Backbone interact. energy: -0.087 local terms energy: -282.165785 where: bonds (distance) C4'-P energy: -48.070 bonds (distance) P-C4' energy: -54.472 flat angles C4'-P-C4' energy: -58.493 flat angles P-C4'-P energy: -39.704 tors. eta vs tors. theta energy: -81.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -758.298109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.298109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.298109 (E_RNA) where: Base-Base interactions energy: -489.048 where: short stacking energy: -237.872 Base-Backbone interact. energy: 0.044 local terms energy: -269.294210 where: bonds (distance) C4'-P energy: -46.824 bonds (distance) P-C4' energy: -50.090 flat angles C4'-P-C4' energy: -57.402 flat angles P-C4'-P energy: -40.842 tors. eta vs tors. theta energy: -74.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -739.703305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.703305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.703305 (E_RNA) where: Base-Base interactions energy: -490.423 where: short stacking energy: -236.341 Base-Backbone interact. energy: -0.256 local terms energy: -249.024503 where: bonds (distance) C4'-P energy: -47.887 bonds (distance) P-C4' energy: -47.258 flat angles C4'-P-C4' energy: -49.432 flat angles P-C4'-P energy: -34.389 tors. eta vs tors. theta energy: -70.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -658.739089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.739089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.739089 (E_RNA) where: Base-Base interactions energy: -439.886 where: short stacking energy: -200.028 Base-Backbone interact. energy: -0.155 local terms energy: -218.697990 where: bonds (distance) C4'-P energy: -41.518 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -38.526 tors. eta vs tors. theta energy: -53.202 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: 6 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -559.288802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.288802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.288802 (E_RNA) where: Base-Base interactions energy: -345.883 where: short stacking energy: -176.115 Base-Backbone interact. energy: -0.628 local terms energy: -212.778575 where: bonds (distance) C4'-P energy: -35.903 bonds (distance) P-C4' energy: -54.535 flat angles C4'-P-C4' energy: -44.759 flat angles P-C4'-P energy: -32.624 tors. eta vs tors. theta energy: -44.958 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: 6, replica: 4 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -541.178504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.178504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.178504 (E_RNA) where: Base-Base interactions energy: -348.201 where: short stacking energy: -172.308 Base-Backbone interact. energy: 2.300 local terms energy: -195.277601 where: bonds (distance) C4'-P energy: -42.778 bonds (distance) P-C4' energy: -42.428 flat angles C4'-P-C4' energy: -43.561 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -40.552 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: 1 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -483.553965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.553965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.553965 (E_RNA) where: Base-Base interactions energy: -286.883 where: short stacking energy: -150.776 Base-Backbone interact. energy: -0.986 local terms energy: -195.684999 where: bonds (distance) C4'-P energy: -43.749 bonds (distance) P-C4' energy: -46.743 flat angles C4'-P-C4' energy: -41.916 flat angles P-C4'-P energy: -32.855 tors. eta vs tors. theta energy: -30.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -309.116960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.116960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.116960 (E_RNA) where: Base-Base interactions energy: -160.540 where: short stacking energy: -88.900 Base-Backbone interact. energy: -0.942 local terms energy: -147.635426 where: bonds (distance) C4'-P energy: -43.231 bonds (distance) P-C4' energy: -39.341 flat angles C4'-P-C4' energy: -36.541 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -3.771 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: 2 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -295.208179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.208179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.208179 (E_RNA) where: Base-Base interactions energy: -153.990 where: short stacking energy: -80.837 Base-Backbone interact. energy: -0.265 local terms energy: -140.953590 where: bonds (distance) C4'-P energy: -34.804 bonds (distance) P-C4' energy: -37.536 flat angles C4'-P-C4' energy: -35.964 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -5.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -234.722933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.722933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.722933 (E_RNA) where: Base-Base interactions energy: -118.828 where: short stacking energy: -76.797 Base-Backbone interact. energy: 0.252 local terms energy: -116.147170 where: bonds (distance) C4'-P energy: -38.690 bonds (distance) P-C4' energy: -40.551 flat angles C4'-P-C4' energy: -17.660 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: 0.916 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: 7 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -816.647182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.647182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.647182 (E_RNA) where: Base-Base interactions energy: -549.016 where: short stacking energy: -264.635 Base-Backbone interact. energy: -1.747 local terms energy: -265.884389 where: bonds (distance) C4'-P energy: -46.644 bonds (distance) P-C4' energy: -41.525 flat angles C4'-P-C4' energy: -58.165 flat angles P-C4'-P energy: -43.665 tors. eta vs tors. theta energy: -75.885 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: 8 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -758.563195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.563195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.563195 (E_RNA) where: Base-Base interactions energy: -486.452 where: short stacking energy: -243.057 Base-Backbone interact. energy: -1.640 local terms energy: -270.472093 where: bonds (distance) C4'-P energy: -50.923 bonds (distance) P-C4' energy: -52.833 flat angles C4'-P-C4' energy: -57.598 flat angles P-C4'-P energy: -39.072 tors. eta vs tors. theta energy: -70.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -738.128400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.128400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.128400 (E_RNA) where: Base-Base interactions energy: -493.836 where: short stacking energy: -247.041 Base-Backbone interact. energy: -0.310 local terms energy: -243.982636 where: bonds (distance) C4'-P energy: -37.592 bonds (distance) P-C4' energy: -46.270 flat angles C4'-P-C4' energy: -53.564 flat angles P-C4'-P energy: -28.506 tors. eta vs tors. theta energy: -78.050 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: 3 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -653.671499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.671499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.671499 (E_RNA) where: Base-Base interactions energy: -438.691 where: short stacking energy: -199.669 Base-Backbone interact. energy: 1.459 local terms energy: -216.439518 where: bonds (distance) C4'-P energy: -38.095 bonds (distance) P-C4' energy: -44.764 flat angles C4'-P-C4' energy: -48.518 flat angles P-C4'-P energy: -30.742 tors. eta vs tors. theta energy: -54.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -606.617335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.617335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.617335 (E_RNA) where: Base-Base interactions energy: -382.872 where: short stacking energy: -183.099 Base-Backbone interact. energy: -0.995 local terms energy: -222.749568 where: bonds (distance) C4'-P energy: -45.376 bonds (distance) P-C4' energy: -49.377 flat angles C4'-P-C4' energy: -51.848 flat angles P-C4'-P energy: -28.696 tors. eta vs tors. theta energy: -47.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -507.085179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.085179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.085179 (E_RNA) where: Base-Base interactions energy: -306.150 where: short stacking energy: -160.548 Base-Backbone interact. energy: -1.018 local terms energy: -199.916355 where: bonds (distance) C4'-P energy: -42.202 bonds (distance) P-C4' energy: -48.364 flat angles C4'-P-C4' energy: -45.192 flat angles P-C4'-P energy: -32.008 tors. eta vs tors. theta energy: -32.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -500.957552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.957552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.957552 (E_RNA) where: Base-Base interactions energy: -301.839 where: short stacking energy: -135.129 Base-Backbone interact. energy: -0.396 local terms energy: -198.722750 where: bonds (distance) C4'-P energy: -45.479 bonds (distance) P-C4' energy: -47.404 flat angles C4'-P-C4' energy: -46.859 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -34.304 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: 9 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -290.029490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.029490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.029490 (E_RNA) where: Base-Base interactions energy: -147.526 where: short stacking energy: -89.506 Base-Backbone interact. energy: 0.443 local terms energy: -142.947005 where: bonds (distance) C4'-P energy: -41.544 bonds (distance) P-C4' energy: -34.108 flat angles C4'-P-C4' energy: -41.172 flat angles P-C4'-P energy: -27.998 tors. eta vs tors. theta energy: 1.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -273.282209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.282209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.282209 (E_RNA) where: Base-Base interactions energy: -127.790 where: short stacking energy: -91.024 Base-Backbone interact. energy: -0.895 local terms energy: -144.597635 where: bonds (distance) C4'-P energy: -39.442 bonds (distance) P-C4' energy: -40.864 flat angles C4'-P-C4' energy: -34.897 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -5.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -204.454534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.454534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.454534 (E_RNA) where: Base-Base interactions energy: -66.497 where: short stacking energy: -62.943 Base-Backbone interact. energy: -0.496 local terms energy: -137.460678 where: bonds (distance) C4'-P energy: -37.424 bonds (distance) P-C4' energy: -47.017 flat angles C4'-P-C4' energy: -36.557 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: 2.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -810.609763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.609763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.609763 (E_RNA) where: Base-Base interactions energy: -538.869 where: short stacking energy: -260.819 Base-Backbone interact. energy: -0.083 local terms energy: -271.657624 where: bonds (distance) C4'-P energy: -52.583 bonds (distance) P-C4' energy: -44.445 flat angles C4'-P-C4' energy: -58.852 flat angles P-C4'-P energy: -35.083 tors. eta vs tors. theta energy: -80.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -752.205092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.205092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.205092 (E_RNA) where: Base-Base interactions energy: -485.989 where: short stacking energy: -242.458 Base-Backbone interact. energy: 0.028 local terms energy: -266.244797 where: bonds (distance) C4'-P energy: -45.783 bonds (distance) P-C4' energy: -45.660 flat angles C4'-P-C4' energy: -58.095 flat angles P-C4'-P energy: -43.113 tors. eta vs tors. theta energy: -73.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -757.412150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.412150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.412150 (E_RNA) where: Base-Base interactions energy: -502.458 where: short stacking energy: -241.047 Base-Backbone interact. energy: -0.728 local terms energy: -254.226731 where: bonds (distance) C4'-P energy: -43.639 bonds (distance) P-C4' energy: -50.595 flat angles C4'-P-C4' energy: -54.854 flat angles P-C4'-P energy: -29.734 tors. eta vs tors. theta energy: -75.404 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: 3 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -684.154285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.154285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.154285 (E_RNA) where: Base-Base interactions energy: -455.929 where: short stacking energy: -205.960 Base-Backbone interact. energy: -0.244 local terms energy: -227.981560 where: bonds (distance) C4'-P energy: -37.415 bonds (distance) P-C4' energy: -45.185 flat angles C4'-P-C4' energy: -52.113 flat angles P-C4'-P energy: -34.494 tors. eta vs tors. theta energy: -58.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -596.549626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.549626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.549626 (E_RNA) where: Base-Base interactions energy: -388.661 where: short stacking energy: -171.789 Base-Backbone interact. energy: -1.077 local terms energy: -206.811190 where: bonds (distance) C4'-P energy: -40.413 bonds (distance) P-C4' energy: -46.111 flat angles C4'-P-C4' energy: -38.916 flat angles P-C4'-P energy: -38.032 tors. eta vs tors. theta energy: -43.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -503.056902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.056902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.056902 (E_RNA) where: Base-Base interactions energy: -301.325 where: short stacking energy: -168.362 Base-Backbone interact. energy: -0.910 local terms energy: -200.821812 where: bonds (distance) C4'-P energy: -44.992 bonds (distance) P-C4' energy: -49.088 flat angles C4'-P-C4' energy: -43.464 flat angles P-C4'-P energy: -27.840 tors. eta vs tors. theta energy: -35.438 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: 7, replica: 4 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -510.762076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.762076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.762076 (E_RNA) where: Base-Base interactions energy: -332.645 where: short stacking energy: -157.930 Base-Backbone interact. energy: 5.134 local terms energy: -183.251200 where: bonds (distance) C4'-P energy: -40.517 bonds (distance) P-C4' energy: -45.656 flat angles C4'-P-C4' energy: -37.780 flat angles P-C4'-P energy: -29.156 tors. eta vs tors. theta energy: -30.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -289.070953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.070953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.070953 (E_RNA) where: Base-Base interactions energy: -136.038 where: short stacking energy: -88.588 Base-Backbone interact. energy: -0.465 local terms energy: -152.567950 where: bonds (distance) C4'-P energy: -47.510 bonds (distance) P-C4' energy: -40.810 flat angles C4'-P-C4' energy: -35.592 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -5.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -208.864380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.864380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.864380 (E_RNA) where: Base-Base interactions energy: -61.758 where: short stacking energy: -56.343 Base-Backbone interact. energy: 0.778 local terms energy: -147.884899 where: bonds (distance) C4'-P energy: -40.299 bonds (distance) P-C4' energy: -44.171 flat angles C4'-P-C4' energy: -43.759 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: 1.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -258.650566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.650566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.650566 (E_RNA) where: Base-Base interactions energy: -112.615 where: short stacking energy: -58.595 Base-Backbone interact. energy: 0.021 local terms energy: -146.056922 where: bonds (distance) C4'-P energy: -37.253 bonds (distance) P-C4' energy: -46.353 flat angles C4'-P-C4' energy: -39.430 flat angles P-C4'-P energy: -32.015 tors. eta vs tors. theta energy: 8.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -819.761355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.761355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.761355 (E_RNA) where: Base-Base interactions energy: -546.464 where: short stacking energy: -264.754 Base-Backbone interact. energy: -0.225 local terms energy: -273.072443 where: bonds (distance) C4'-P energy: -57.282 bonds (distance) P-C4' energy: -41.559 flat angles C4'-P-C4' energy: -54.500 flat angles P-C4'-P energy: -36.985 tors. eta vs tors. theta energy: -82.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -795.153570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.153570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.153570 (E_RNA) where: Base-Base interactions energy: -517.190 where: short stacking energy: -259.187 Base-Backbone interact. energy: -0.535 local terms energy: -277.428751 where: bonds (distance) C4'-P energy: -47.604 bonds (distance) P-C4' energy: -57.561 flat angles C4'-P-C4' energy: -55.618 flat angles P-C4'-P energy: -38.141 tors. eta vs tors. theta energy: -78.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -729.371028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.371028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.371028 (E_RNA) where: Base-Base interactions energy: -485.530 where: short stacking energy: -239.765 Base-Backbone interact. energy: -1.340 local terms energy: -242.501410 where: bonds (distance) C4'-P energy: -46.003 bonds (distance) P-C4' energy: -53.538 flat angles C4'-P-C4' energy: -42.455 flat angles P-C4'-P energy: -33.543 tors. eta vs tors. theta energy: -66.963 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: 4, replica: 3 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -682.612353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.612353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.612353 (E_RNA) where: Base-Base interactions energy: -456.213 where: short stacking energy: -218.113 Base-Backbone interact. energy: 10.447 local terms energy: -236.846305 where: bonds (distance) C4'-P energy: -40.762 bonds (distance) P-C4' energy: -47.461 flat angles C4'-P-C4' energy: -56.384 flat angles P-C4'-P energy: -31.179 tors. eta vs tors. theta energy: -61.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -581.679750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.679750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.679750 (E_RNA) where: Base-Base interactions energy: -366.063 where: short stacking energy: -182.851 Base-Backbone interact. energy: -0.581 local terms energy: -215.035830 where: bonds (distance) C4'-P energy: -40.129 bonds (distance) P-C4' energy: -50.812 flat angles C4'-P-C4' energy: -51.187 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -45.875 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: 4 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -560.660201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.660201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.660201 (E_RNA) where: Base-Base interactions energy: -362.984 where: short stacking energy: -159.846 Base-Backbone interact. energy: -1.020 local terms energy: -196.656230 where: bonds (distance) C4'-P energy: -47.331 bonds (distance) P-C4' energy: -38.879 flat angles C4'-P-C4' energy: -43.476 flat angles P-C4'-P energy: -33.351 tors. eta vs tors. theta energy: -33.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -486.250202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.250202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.250202 (E_RNA) where: Base-Base interactions energy: -305.023 where: short stacking energy: -140.284 Base-Backbone interact. energy: 0.697 local terms energy: -181.923740 where: bonds (distance) C4'-P energy: -38.957 bonds (distance) P-C4' energy: -45.184 flat angles C4'-P-C4' energy: -42.286 flat angles P-C4'-P energy: -29.408 tors. eta vs tors. theta energy: -26.089 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: 8, replica: 9 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -305.117886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.117886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.117886 (E_RNA) where: Base-Base interactions energy: -141.238 where: short stacking energy: -89.127 Base-Backbone interact. energy: 0.235 local terms energy: -164.114578 where: bonds (distance) C4'-P energy: -43.221 bonds (distance) P-C4' energy: -33.844 flat angles C4'-P-C4' energy: -44.277 flat angles P-C4'-P energy: -38.157 tors. eta vs tors. theta energy: -4.615 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: 5 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -233.383955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.383955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.383955 (E_RNA) where: Base-Base interactions energy: -90.817 where: short stacking energy: -68.192 Base-Backbone interact. energy: -1.647 local terms energy: -140.919727 where: bonds (distance) C4'-P energy: -42.183 bonds (distance) P-C4' energy: -40.860 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -30.064 tors. eta vs tors. theta energy: -2.527 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: 2 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -256.722160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.722160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.722160 (E_RNA) where: Base-Base interactions energy: -124.883 where: short stacking energy: -75.870 Base-Backbone interact. energy: 0.025 local terms energy: -131.863677 where: bonds (distance) C4'-P energy: -39.386 bonds (distance) P-C4' energy: -35.759 flat angles C4'-P-C4' energy: -36.763 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: 6.587 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: 1, replica: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -805.560591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.560591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.560591 (E_RNA) where: Base-Base interactions energy: -532.500 where: short stacking energy: -247.300 Base-Backbone interact. energy: -0.044 local terms energy: -273.016722 where: bonds (distance) C4'-P energy: -49.970 bonds (distance) P-C4' energy: -55.648 flat angles C4'-P-C4' energy: -56.021 flat angles P-C4'-P energy: -36.298 tors. eta vs tors. theta energy: -75.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -782.592959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.592959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.592959 (E_RNA) where: Base-Base interactions energy: -516.115 where: short stacking energy: -244.591 Base-Backbone interact. energy: -1.250 local terms energy: -265.228612 where: bonds (distance) C4'-P energy: -45.268 bonds (distance) P-C4' energy: -49.148 flat angles C4'-P-C4' energy: -58.432 flat angles P-C4'-P energy: -35.350 tors. eta vs tors. theta energy: -77.031 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: 3, replica: 8 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -727.121632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.121632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.121632 (E_RNA) where: Base-Base interactions energy: -462.464 where: short stacking energy: -242.723 Base-Backbone interact. energy: -0.371 local terms energy: -264.286732 where: bonds (distance) C4'-P energy: -48.691 bonds (distance) P-C4' energy: -47.370 flat angles C4'-P-C4' energy: -56.615 flat angles P-C4'-P energy: -35.767 tors. eta vs tors. theta energy: -75.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -689.513796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.513796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.513796 (E_RNA) where: Base-Base interactions energy: -459.762 where: short stacking energy: -217.615 Base-Backbone interact. energy: -0.948 local terms energy: -228.803952 where: bonds (distance) C4'-P energy: -43.774 bonds (distance) P-C4' energy: -44.061 flat angles C4'-P-C4' energy: -52.239 flat angles P-C4'-P energy: -27.353 tors. eta vs tors. theta energy: -61.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -610.707984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.707984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.707984 (E_RNA) where: Base-Base interactions energy: -391.238 where: short stacking energy: -190.966 Base-Backbone interact. energy: -0.594 local terms energy: -218.875638 where: bonds (distance) C4'-P energy: -40.399 bonds (distance) P-C4' energy: -36.783 flat angles C4'-P-C4' energy: -50.057 flat angles P-C4'-P energy: -36.956 tors. eta vs tors. theta energy: -54.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -544.822362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.822362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.822362 (E_RNA) where: Base-Base interactions energy: -347.726 where: short stacking energy: -178.048 Base-Backbone interact. energy: -3.298 local terms energy: -193.798208 where: bonds (distance) C4'-P energy: -30.473 bonds (distance) P-C4' energy: -41.976 flat angles C4'-P-C4' energy: -44.766 flat angles P-C4'-P energy: -32.013 tors. eta vs tors. theta energy: -44.570 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: 1 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -487.384293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.384293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.384293 (E_RNA) where: Base-Base interactions energy: -286.938 where: short stacking energy: -152.388 Base-Backbone interact. energy: -1.089 local terms energy: -199.357609 where: bonds (distance) C4'-P energy: -47.087 bonds (distance) P-C4' energy: -42.534 flat angles C4'-P-C4' energy: -45.725 flat angles P-C4'-P energy: -29.395 tors. eta vs tors. theta energy: -34.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -310.833099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.833099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.833099 (E_RNA) where: Base-Base interactions energy: -158.387 where: short stacking energy: -99.094 Base-Backbone interact. energy: 1.305 local terms energy: -153.750395 where: bonds (distance) C4'-P energy: -39.519 bonds (distance) P-C4' energy: -39.900 flat angles C4'-P-C4' energy: -39.164 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -8.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -294.794170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.794170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.794170 (E_RNA) where: Base-Base interactions energy: -146.006 where: short stacking energy: -86.566 Base-Backbone interact. energy: 0.301 local terms energy: -149.089413 where: bonds (distance) C4'-P energy: -30.622 bonds (distance) P-C4' energy: -51.492 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -32.038 tors. eta vs tors. theta energy: -9.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -238.651008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.651008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.651008 (E_RNA) where: Base-Base interactions energy: -76.746 where: short stacking energy: -65.580 Base-Backbone interact. energy: -0.463 local terms energy: -161.441964 where: bonds (distance) C4'-P energy: -49.727 bonds (distance) P-C4' energy: -44.393 flat angles C4'-P-C4' energy: -41.618 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -2.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -806.779005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.779005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.779005 (E_RNA) where: Base-Base interactions energy: -541.890 where: short stacking energy: -265.085 Base-Backbone interact. energy: -0.396 local terms energy: -264.493670 where: bonds (distance) C4'-P energy: -43.127 bonds (distance) P-C4' energy: -50.737 flat angles C4'-P-C4' energy: -54.513 flat angles P-C4'-P energy: -33.089 tors. eta vs tors. theta energy: -83.028 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: 10 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -782.112319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.112319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.112319 (E_RNA) where: Base-Base interactions energy: -505.451 where: short stacking energy: -248.886 Base-Backbone interact. energy: -0.136 local terms energy: -276.525132 where: bonds (distance) C4'-P energy: -54.774 bonds (distance) P-C4' energy: -54.019 flat angles C4'-P-C4' energy: -51.041 flat angles P-C4'-P energy: -41.662 tors. eta vs tors. theta energy: -75.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -727.153937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.153937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.153937 (E_RNA) where: Base-Base interactions energy: -464.161 where: short stacking energy: -234.216 Base-Backbone interact. energy: -0.011 local terms energy: -262.981287 where: bonds (distance) C4'-P energy: -46.467 bonds (distance) P-C4' energy: -48.428 flat angles C4'-P-C4' energy: -58.198 flat angles P-C4'-P energy: -34.393 tors. eta vs tors. theta energy: -75.496 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: 3 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -686.977237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.977237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.977237 (E_RNA) where: Base-Base interactions energy: -462.244 where: short stacking energy: -188.696 Base-Backbone interact. energy: -2.374 local terms energy: -222.359370 where: bonds (distance) C4'-P energy: -47.956 bonds (distance) P-C4' energy: -55.111 flat angles C4'-P-C4' energy: -49.845 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -44.882 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: 6 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -632.056112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.056112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.056112 (E_RNA) where: Base-Base interactions energy: -395.823 where: short stacking energy: -189.606 Base-Backbone interact. energy: 2.421 local terms energy: -238.654216 where: bonds (distance) C4'-P energy: -48.834 bonds (distance) P-C4' energy: -49.278 flat angles C4'-P-C4' energy: -49.100 flat angles P-C4'-P energy: -31.701 tors. eta vs tors. theta energy: -59.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -567.402901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.402901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.402901 (E_RNA) where: Base-Base interactions energy: -358.703 where: short stacking energy: -168.794 Base-Backbone interact. energy: 0.130 local terms energy: -208.829783 where: bonds (distance) C4'-P energy: -44.368 bonds (distance) P-C4' energy: -46.443 flat angles C4'-P-C4' energy: -47.340 flat angles P-C4'-P energy: -33.990 tors. eta vs tors. theta energy: -36.690 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: 1 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -493.068378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.068378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.068378 (E_RNA) where: Base-Base interactions energy: -290.437 where: short stacking energy: -145.018 Base-Backbone interact. energy: -2.579 local terms energy: -200.052175 where: bonds (distance) C4'-P energy: -37.528 bonds (distance) P-C4' energy: -40.985 flat angles C4'-P-C4' energy: -49.380 flat angles P-C4'-P energy: -35.569 tors. eta vs tors. theta energy: -36.589 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: 8, replica: 2 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -312.182802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.182802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.182802 (E_RNA) where: Base-Base interactions energy: -137.411 where: short stacking energy: -94.978 Base-Backbone interact. energy: 1.022 local terms energy: -175.793425 where: bonds (distance) C4'-P energy: -45.302 bonds (distance) P-C4' energy: -41.458 flat angles C4'-P-C4' energy: -48.846 flat angles P-C4'-P energy: -29.208 tors. eta vs tors. theta energy: -10.980 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: 9 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -294.682466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.682466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.682466 (E_RNA) where: Base-Base interactions energy: -158.840 where: short stacking energy: -88.588 Base-Backbone interact. energy: 1.422 local terms energy: -137.264231 where: bonds (distance) C4'-P energy: -34.527 bonds (distance) P-C4' energy: -44.366 flat angles C4'-P-C4' energy: -38.294 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -4.687 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: 10, replica: 5 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -200.189939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.189939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.189939 (E_RNA) where: Base-Base interactions energy: -81.079 where: short stacking energy: -77.873 Base-Backbone interact. energy: 2.159 local terms energy: -121.270297 where: bonds (distance) C4'-P energy: -44.770 bonds (distance) P-C4' energy: -41.672 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: 6.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -802.757115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.757115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.757115 (E_RNA) where: Base-Base interactions energy: -525.969 where: short stacking energy: -269.379 Base-Backbone interact. energy: -1.810 local terms energy: -274.978513 where: bonds (distance) C4'-P energy: -43.115 bonds (distance) P-C4' energy: -49.436 flat angles C4'-P-C4' energy: -62.756 flat angles P-C4'-P energy: -37.371 tors. eta vs tors. theta energy: -82.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -794.332457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.332457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.332457 (E_RNA) where: Base-Base interactions energy: -539.984 where: short stacking energy: -266.238 Base-Backbone interact. energy: -0.824 local terms energy: -253.524029 where: bonds (distance) C4'-P energy: -42.335 bonds (distance) P-C4' energy: -44.597 flat angles C4'-P-C4' energy: -53.386 flat angles P-C4'-P energy: -36.183 tors. eta vs tors. theta energy: -77.023 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: 3, replica: 3 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -728.431504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.431504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.431504 (E_RNA) where: Base-Base interactions energy: -490.233 where: short stacking energy: -214.339 Base-Backbone interact. energy: -1.708 local terms energy: -236.490019 where: bonds (distance) C4'-P energy: -47.576 bonds (distance) P-C4' energy: -44.867 flat angles C4'-P-C4' energy: -55.755 flat angles P-C4'-P energy: -33.310 tors. eta vs tors. theta energy: -54.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -683.063510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.063510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.063510 (E_RNA) where: Base-Base interactions energy: -435.319 where: short stacking energy: -207.458 Base-Backbone interact. energy: -0.401 local terms energy: -247.343748 where: bonds (distance) C4'-P energy: -49.653 bonds (distance) P-C4' energy: -42.468 flat angles C4'-P-C4' energy: -51.985 flat angles P-C4'-P energy: -39.618 tors. eta vs tors. theta energy: -63.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -656.347671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.347671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.347671 (E_RNA) where: Base-Base interactions energy: -441.946 where: short stacking energy: -216.142 Base-Backbone interact. energy: 0.713 local terms energy: -215.114397 where: bonds (distance) C4'-P energy: -34.285 bonds (distance) P-C4' energy: -41.224 flat angles C4'-P-C4' energy: -47.400 flat angles P-C4'-P energy: -34.909 tors. eta vs tors. theta energy: -57.296 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: 4 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -548.947956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.947956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.947956 (E_RNA) where: Base-Base interactions energy: -345.647 where: short stacking energy: -157.262 Base-Backbone interact. energy: 0.599 local terms energy: -203.899861 where: bonds (distance) C4'-P energy: -43.794 bonds (distance) P-C4' energy: -46.167 flat angles C4'-P-C4' energy: -41.657 flat angles P-C4'-P energy: -28.893 tors. eta vs tors. theta energy: -43.389 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: 1 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -495.510595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.510595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.510595 (E_RNA) where: Base-Base interactions energy: -307.877 where: short stacking energy: -154.283 Base-Backbone interact. energy: -1.348 local terms energy: -186.284966 where: bonds (distance) C4'-P energy: -39.922 bonds (distance) P-C4' energy: -47.661 flat angles C4'-P-C4' energy: -37.328 flat angles P-C4'-P energy: -27.629 tors. eta vs tors. theta energy: -33.744 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: 2 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -309.314769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.314769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.314769 (E_RNA) where: Base-Base interactions energy: -162.362 where: short stacking energy: -84.793 Base-Backbone interact. energy: -0.411 local terms energy: -146.541972 where: bonds (distance) C4'-P energy: -48.008 bonds (distance) P-C4' energy: -39.455 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -6.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -284.519998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.519998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.519998 (E_RNA) where: Base-Base interactions energy: -137.925 where: short stacking energy: -101.765 Base-Backbone interact. energy: -1.478 local terms energy: -145.117233 where: bonds (distance) C4'-P energy: -42.389 bonds (distance) P-C4' energy: -42.362 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -8.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -229.986450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.986450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.986450 (E_RNA) where: Base-Base interactions energy: -92.961 where: short stacking energy: -60.218 Base-Backbone interact. energy: -0.297 local terms energy: -136.728355 where: bonds (distance) C4'-P energy: -36.186 bonds (distance) P-C4' energy: -32.604 flat angles C4'-P-C4' energy: -39.754 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -10.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -809.058201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.058201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.058201 (E_RNA) where: Base-Base interactions energy: -524.894 where: short stacking energy: -252.284 Base-Backbone interact. energy: -0.133 local terms energy: -284.031714 where: bonds (distance) C4'-P energy: -54.917 bonds (distance) P-C4' energy: -47.307 flat angles C4'-P-C4' energy: -59.789 flat angles P-C4'-P energy: -42.506 tors. eta vs tors. theta energy: -79.513 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: 2, replica: 7 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -790.095259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.095259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.095259 (E_RNA) where: Base-Base interactions energy: -534.548 where: short stacking energy: -251.576 Base-Backbone interact. energy: -0.271 local terms energy: -255.276138 where: bonds (distance) C4'-P energy: -49.865 bonds (distance) P-C4' energy: -46.955 flat angles C4'-P-C4' energy: -55.758 flat angles P-C4'-P energy: -29.035 tors. eta vs tors. theta energy: -73.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -700.023948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.023948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.023948 (E_RNA) where: Base-Base interactions energy: -481.666 where: short stacking energy: -203.354 Base-Backbone interact. energy: -1.003 local terms energy: -217.355054 where: bonds (distance) C4'-P energy: -43.294 bonds (distance) P-C4' energy: -41.392 flat angles C4'-P-C4' energy: -50.962 flat angles P-C4'-P energy: -31.272 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: 4, replica: 6 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -625.414059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.414059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.414059 (E_RNA) where: Base-Base interactions energy: -392.190 where: short stacking energy: -188.543 Base-Backbone interact. energy: -0.455 local terms energy: -232.769106 where: bonds (distance) C4'-P energy: -52.266 bonds (distance) P-C4' energy: -40.894 flat angles C4'-P-C4' energy: -53.497 flat angles P-C4'-P energy: -27.578 tors. eta vs tors. theta energy: -58.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -625.515205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.515205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.515205 (E_RNA) where: Base-Base interactions energy: -402.893 where: short stacking energy: -202.615 Base-Backbone interact. energy: 1.097 local terms energy: -223.718427 where: bonds (distance) C4'-P energy: -41.565 bonds (distance) P-C4' energy: -45.899 flat angles C4'-P-C4' energy: -42.489 flat angles P-C4'-P energy: -37.643 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: 6, replica: 4 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -544.729500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.729500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.729500 (E_RNA) where: Base-Base interactions energy: -330.448 where: short stacking energy: -149.305 Base-Backbone interact. energy: -2.350 local terms energy: -211.931646 where: bonds (distance) C4'-P energy: -49.792 bonds (distance) P-C4' energy: -42.668 flat angles C4'-P-C4' energy: -49.105 flat angles P-C4'-P energy: -33.774 tors. eta vs tors. theta energy: -36.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -482.531957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.531957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.531957 (E_RNA) where: Base-Base interactions energy: -314.148 where: short stacking energy: -159.298 Base-Backbone interact. energy: -0.900 local terms energy: -167.483643 where: bonds (distance) C4'-P energy: -42.939 bonds (distance) P-C4' energy: -37.915 flat angles C4'-P-C4' energy: -34.119 flat angles P-C4'-P energy: -24.588 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: 8, replica: 9 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -293.366717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.366717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.366717 (E_RNA) where: Base-Base interactions energy: -138.497 where: short stacking energy: -76.933 Base-Backbone interact. energy: -1.689 local terms energy: -153.180620 where: bonds (distance) C4'-P energy: -37.955 bonds (distance) P-C4' energy: -37.092 flat angles C4'-P-C4' energy: -45.625 flat angles P-C4'-P energy: -25.855 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: 9, replica: 2 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -293.313913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.313913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.313913 (E_RNA) where: Base-Base interactions energy: -134.852 where: short stacking energy: -96.855 Base-Backbone interact. energy: -0.636 local terms energy: -157.825943 where: bonds (distance) C4'-P energy: -45.798 bonds (distance) P-C4' energy: -43.474 flat angles C4'-P-C4' energy: -37.186 flat angles P-C4'-P energy: -19.101 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: 5 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -214.785547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.785547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.785547 (E_RNA) where: Base-Base interactions energy: -70.332 where: short stacking energy: -67.811 Base-Backbone interact. energy: -1.108 local terms energy: -143.345198 where: bonds (distance) C4'-P energy: -38.669 bonds (distance) P-C4' energy: -44.983 flat angles C4'-P-C4' energy: -41.066 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: 1.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -818.128166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.128166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.128166 (E_RNA) where: Base-Base interactions energy: -547.638 where: short stacking energy: -265.913 Base-Backbone interact. energy: 0.371 local terms energy: -270.861258 where: bonds (distance) C4'-P energy: -48.190 bonds (distance) P-C4' energy: -49.308 flat angles C4'-P-C4' energy: -55.835 flat angles P-C4'-P energy: -40.342 tors. eta vs tors. theta energy: -77.187 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: 10 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -799.075195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.075195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.075195 (E_RNA) where: Base-Base interactions energy: -534.239 where: short stacking energy: -262.696 Base-Backbone interact. energy: -0.596 local terms energy: -264.240758 where: bonds (distance) C4'-P energy: -53.848 bonds (distance) P-C4' energy: -48.894 flat angles C4'-P-C4' energy: -50.517 flat angles P-C4'-P energy: -33.380 tors. eta vs tors. theta energy: -77.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -713.961602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.961602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.961602 (E_RNA) where: Base-Base interactions energy: -486.122 where: short stacking energy: -203.312 Base-Backbone interact. energy: -1.607 local terms energy: -226.232368 where: bonds (distance) C4'-P energy: -45.067 bonds (distance) P-C4' energy: -47.541 flat angles C4'-P-C4' energy: -41.254 flat angles P-C4'-P energy: -37.511 tors. eta vs tors. theta energy: -54.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -659.725186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.725186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.725186 (E_RNA) where: Base-Base interactions energy: -418.844 where: short stacking energy: -190.904 Base-Backbone interact. energy: -0.413 local terms energy: -240.467858 where: bonds (distance) C4'-P energy: -42.277 bonds (distance) P-C4' energy: -51.067 flat angles C4'-P-C4' energy: -51.073 flat angles P-C4'-P energy: -41.049 tors. eta vs tors. theta energy: -55.001 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: 4 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -574.939983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.939983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.939983 (E_RNA) where: Base-Base interactions energy: -360.721 where: short stacking energy: -188.430 Base-Backbone interact. energy: -0.044 local terms energy: -214.175129 where: bonds (distance) C4'-P energy: -32.292 bonds (distance) P-C4' energy: -51.372 flat angles C4'-P-C4' energy: -44.044 flat angles P-C4'-P energy: -33.454 tors. eta vs tors. theta energy: -53.013 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: 8 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -578.563972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.563972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.563972 (E_RNA) where: Base-Base interactions energy: -376.125 where: short stacking energy: -177.718 Base-Backbone interact. energy: -0.374 local terms energy: -202.064726 where: bonds (distance) C4'-P energy: -42.617 bonds (distance) P-C4' energy: -43.973 flat angles C4'-P-C4' energy: -45.068 flat angles P-C4'-P energy: -29.199 tors. eta vs tors. theta energy: -41.208 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: 1 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -489.066110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.066110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.066110 (E_RNA) where: Base-Base interactions energy: -291.764 where: short stacking energy: -155.699 Base-Backbone interact. energy: -1.435 local terms energy: -195.867426 where: bonds (distance) C4'-P energy: -44.440 bonds (distance) P-C4' energy: -40.638 flat angles C4'-P-C4' energy: -40.775 flat angles P-C4'-P energy: -36.291 tors. eta vs tors. theta energy: -33.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -316.912747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.912747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.912747 (E_RNA) where: Base-Base interactions energy: -150.903 where: short stacking energy: -96.254 Base-Backbone interact. energy: -1.332 local terms energy: -164.678047 where: bonds (distance) C4'-P energy: -38.490 bonds (distance) P-C4' energy: -50.018 flat angles C4'-P-C4' energy: -44.118 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -14.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -233.093974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.093974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.093974 (E_RNA) where: Base-Base interactions energy: -85.087 where: short stacking energy: -78.808 Base-Backbone interact. energy: 1.308 local terms energy: -149.314886 where: bonds (distance) C4'-P energy: -41.139 bonds (distance) P-C4' energy: -45.259 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -8.630 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: 2 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -257.016500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.016500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.016500 (E_RNA) where: Base-Base interactions energy: -130.868 where: short stacking energy: -84.505 Base-Backbone interact. energy: 0.258 local terms energy: -126.405598 where: bonds (distance) C4'-P energy: -34.008 bonds (distance) P-C4' energy: -37.075 flat angles C4'-P-C4' energy: -38.322 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: 1.816 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: 7 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -815.593649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.593649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.593649 (E_RNA) where: Base-Base interactions energy: -535.998 where: short stacking energy: -265.407 Base-Backbone interact. energy: -1.909 local terms energy: -277.686971 where: bonds (distance) C4'-P energy: -50.210 bonds (distance) P-C4' energy: -52.410 flat angles C4'-P-C4' energy: -60.476 flat angles P-C4'-P energy: -41.131 tors. eta vs tors. theta energy: -73.459 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: 10 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -793.162700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.162700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.162700 (E_RNA) where: Base-Base interactions energy: -510.154 where: short stacking energy: -258.578 Base-Backbone interact. energy: -0.743 local terms energy: -282.265929 where: bonds (distance) C4'-P energy: -48.641 bonds (distance) P-C4' energy: -51.332 flat angles C4'-P-C4' energy: -58.219 flat angles P-C4'-P energy: -43.187 tors. eta vs tors. theta energy: -80.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -734.907353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.907353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.907353 (E_RNA) where: Base-Base interactions energy: -506.494 where: short stacking energy: -219.025 Base-Backbone interact. energy: 4.483 local terms energy: -232.896455 where: bonds (distance) C4'-P energy: -41.076 bonds (distance) P-C4' energy: -52.893 flat angles C4'-P-C4' energy: -50.199 flat angles P-C4'-P energy: -29.384 tors. eta vs tors. theta energy: -59.345 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: 6 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -672.120246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.120246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.120246 (E_RNA) where: Base-Base interactions energy: -434.950 where: short stacking energy: -199.119 Base-Backbone interact. energy: -0.458 local terms energy: -236.712144 where: bonds (distance) C4'-P energy: -47.326 bonds (distance) P-C4' energy: -52.470 flat angles C4'-P-C4' energy: -49.204 flat angles P-C4'-P energy: -32.321 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: 5, replica: 4 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -586.325396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.325396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.325396 (E_RNA) where: Base-Base interactions energy: -364.326 where: short stacking energy: -174.782 Base-Backbone interact. energy: 0.540 local terms energy: -222.539625 where: bonds (distance) C4'-P energy: -44.709 bonds (distance) P-C4' energy: -44.824 flat angles C4'-P-C4' energy: -53.903 flat angles P-C4'-P energy: -30.723 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: 6, replica: 1 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -504.886151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.886151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.886151 (E_RNA) where: Base-Base interactions energy: -307.811 where: short stacking energy: -164.721 Base-Backbone interact. energy: -0.391 local terms energy: -196.683442 where: bonds (distance) C4'-P energy: -45.526 bonds (distance) P-C4' energy: -45.223 flat angles C4'-P-C4' energy: -47.200 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -39.382 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: 8 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -510.738565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.738565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.738565 (E_RNA) where: Base-Base interactions energy: -324.972 where: short stacking energy: -150.028 Base-Backbone interact. energy: 1.189 local terms energy: -186.955914 where: bonds (distance) C4'-P energy: -32.568 bonds (distance) P-C4' energy: -45.451 flat angles C4'-P-C4' energy: -50.554 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -32.464 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: 8, replica: 9 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -316.763255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.763255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.763255 (E_RNA) where: Base-Base interactions energy: -145.204 where: short stacking energy: -90.071 Base-Backbone interact. energy: -0.093 local terms energy: -171.467005 where: bonds (distance) C4'-P energy: -40.765 bonds (distance) P-C4' energy: -44.270 flat angles C4'-P-C4' energy: -41.247 flat angles P-C4'-P energy: -33.374 tors. eta vs tors. theta energy: -11.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -224.593067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.593067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.593067 (E_RNA) where: Base-Base interactions energy: -75.935 where: short stacking energy: -71.468 Base-Backbone interact. energy: 1.855 local terms energy: -150.513710 where: bonds (distance) C4'-P energy: -43.374 bonds (distance) P-C4' energy: -45.789 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -27.811 tors. eta vs tors. theta energy: -1.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -285.047830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.047830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.047830 (E_RNA) where: Base-Base interactions energy: -142.678 where: short stacking energy: -76.991 Base-Backbone interact. energy: 1.808 local terms energy: -144.177935 where: bonds (distance) C4'-P energy: -40.855 bonds (distance) P-C4' energy: -36.483 flat angles C4'-P-C4' energy: -36.250 flat angles P-C4'-P energy: -31.351 tors. eta vs tors. theta energy: 0.761 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: 1, replica: 7 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -801.679693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.679693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.679693 (E_RNA) where: Base-Base interactions energy: -523.683 where: short stacking energy: -250.620 Base-Backbone interact. energy: -0.235 local terms energy: -277.761226 where: bonds (distance) C4'-P energy: -50.201 bonds (distance) P-C4' energy: -56.008 flat angles C4'-P-C4' energy: -56.542 flat angles P-C4'-P energy: -39.023 tors. eta vs tors. theta energy: -75.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -796.479601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.479601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.479601 (E_RNA) where: Base-Base interactions energy: -536.590 where: short stacking energy: -261.550 Base-Backbone interact. energy: -0.254 local terms energy: -259.635562 where: bonds (distance) C4'-P energy: -45.959 bonds (distance) P-C4' energy: -48.819 flat angles C4'-P-C4' energy: -50.154 flat angles P-C4'-P energy: -33.182 tors. eta vs tors. theta energy: -81.521 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: 3 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -699.766254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.766254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.766254 (E_RNA) where: Base-Base interactions energy: -472.637 where: short stacking energy: -194.450 Base-Backbone interact. energy: -1.905 local terms energy: -225.224501 where: bonds (distance) C4'-P energy: -42.486 bonds (distance) P-C4' energy: -49.485 flat angles C4'-P-C4' energy: -46.020 flat angles P-C4'-P energy: -35.760 tors. eta vs tors. theta energy: -51.474 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: 6 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -664.678198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.678198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.678198 (E_RNA) where: Base-Base interactions energy: -431.931 where: short stacking energy: -214.869 Base-Backbone interact. energy: -1.117 local terms energy: -231.630198 where: bonds (distance) C4'-P energy: -46.987 bonds (distance) P-C4' energy: -46.186 flat angles C4'-P-C4' energy: -44.747 flat angles P-C4'-P energy: -37.721 tors. eta vs tors. theta energy: -55.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -569.823088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.823088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.823088 (E_RNA) where: Base-Base interactions energy: -363.196 where: short stacking energy: -161.234 Base-Backbone interact. energy: -0.327 local terms energy: -206.300050 where: bonds (distance) C4'-P energy: -46.617 bonds (distance) P-C4' energy: -40.808 flat angles C4'-P-C4' energy: -50.028 flat angles P-C4'-P energy: -19.299 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: 6, replica: 1 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -520.703662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.703662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.703662 (E_RNA) where: Base-Base interactions energy: -318.635 where: short stacking energy: -172.618 Base-Backbone interact. energy: -0.598 local terms energy: -201.469881 where: bonds (distance) C4'-P energy: -46.125 bonds (distance) P-C4' energy: -43.749 flat angles C4'-P-C4' energy: -41.244 flat angles P-C4'-P energy: -32.044 tors. eta vs tors. theta energy: -38.307 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: 8 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -509.137429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.137429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.137429 (E_RNA) where: Base-Base interactions energy: -308.312 where: short stacking energy: -152.699 Base-Backbone interact. energy: -2.648 local terms energy: -198.177347 where: bonds (distance) C4'-P energy: -40.124 bonds (distance) P-C4' energy: -47.172 flat angles C4'-P-C4' energy: -50.219 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -33.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -302.817427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.817427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.817427 (E_RNA) where: Base-Base interactions energy: -145.731 where: short stacking energy: -91.194 Base-Backbone interact. energy: 2.202 local terms energy: -159.288874 where: bonds (distance) C4'-P energy: -45.218 bonds (distance) P-C4' energy: -38.501 flat angles C4'-P-C4' energy: -38.577 flat angles P-C4'-P energy: -22.146 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: 9, replica: 5 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -240.754442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.754442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.754442 (E_RNA) where: Base-Base interactions energy: -107.653 where: short stacking energy: -82.287 Base-Backbone interact. energy: 1.167 local terms energy: -134.269005 where: bonds (distance) C4'-P energy: -43.380 bonds (distance) P-C4' energy: -39.789 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: 2.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -212.649262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.649262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.649262 (E_RNA) where: Base-Base interactions energy: -107.913 where: short stacking energy: -72.228 Base-Backbone interact. energy: -0.959 local terms energy: -103.777501 where: bonds (distance) C4'-P energy: -39.220 bonds (distance) P-C4' energy: -39.218 flat angles C4'-P-C4' energy: -37.721 flat angles P-C4'-P energy: -3.700 tors. eta vs tors. theta energy: 16.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -802.406812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.406812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.406812 (E_RNA) where: Base-Base interactions energy: -515.663 where: short stacking energy: -255.125 Base-Backbone interact. energy: -1.025 local terms energy: -285.718645 where: bonds (distance) C4'-P energy: -53.006 bonds (distance) P-C4' energy: -50.599 flat angles C4'-P-C4' energy: -58.930 flat angles P-C4'-P energy: -42.427 tors. eta vs tors. theta energy: -80.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -785.576517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.576517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.576517 (E_RNA) where: Base-Base interactions energy: -518.780 where: short stacking energy: -255.190 Base-Backbone interact. energy: -0.487 local terms energy: -266.309572 where: bonds (distance) C4'-P energy: -47.060 bonds (distance) P-C4' energy: -42.829 flat angles C4'-P-C4' energy: -55.570 flat angles P-C4'-P energy: -43.181 tors. eta vs tors. theta energy: -77.669 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: 3, replica: 3 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -714.426895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.426895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.426895 (E_RNA) where: Base-Base interactions energy: -464.735 where: short stacking energy: -226.113 Base-Backbone interact. energy: 0.421 local terms energy: -250.112921 where: bonds (distance) C4'-P energy: -48.792 bonds (distance) P-C4' energy: -52.950 flat angles C4'-P-C4' energy: -55.548 flat angles P-C4'-P energy: -32.568 tors. eta vs tors. theta energy: -60.256 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: 4, replica: 6 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -640.896286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.896286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.896286 (E_RNA) where: Base-Base interactions energy: -414.142 where: short stacking energy: -190.513 Base-Backbone interact. energy: -0.974 local terms energy: -225.780059 where: bonds (distance) C4'-P energy: -39.671 bonds (distance) P-C4' energy: -39.845 flat angles C4'-P-C4' energy: -49.576 flat angles P-C4'-P energy: -34.602 tors. eta vs tors. theta energy: -62.086 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: 4 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -547.938239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.938239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.938239 (E_RNA) where: Base-Base interactions energy: -336.894 where: short stacking energy: -160.129 Base-Backbone interact. energy: -0.769 local terms energy: -210.275315 where: bonds (distance) C4'-P energy: -46.355 bonds (distance) P-C4' energy: -36.573 flat angles C4'-P-C4' energy: -51.093 flat angles P-C4'-P energy: -36.258 tors. eta vs tors. theta energy: -39.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -503.273766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.273766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.273766 (E_RNA) where: Base-Base interactions energy: -310.677 where: short stacking energy: -156.632 Base-Backbone interact. energy: 2.198 local terms energy: -194.794365 where: bonds (distance) C4'-P energy: -40.029 bonds (distance) P-C4' energy: -43.360 flat angles C4'-P-C4' energy: -39.182 flat angles P-C4'-P energy: -39.968 tors. eta vs tors. theta energy: -32.255 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: 8 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -479.686478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.686478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.686478 (E_RNA) where: Base-Base interactions energy: -285.889 where: short stacking energy: -140.788 Base-Backbone interact. energy: -2.435 local terms energy: -191.362216 where: bonds (distance) C4'-P energy: -38.866 bonds (distance) P-C4' energy: -40.782 flat angles C4'-P-C4' energy: -45.624 flat angles P-C4'-P energy: -31.825 tors. eta vs tors. theta energy: -34.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -321.531319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.531319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.531319 (E_RNA) where: Base-Base interactions energy: -143.530 where: short stacking energy: -96.101 Base-Backbone interact. energy: -0.060 local terms energy: -177.941487 where: bonds (distance) C4'-P energy: -46.237 bonds (distance) P-C4' energy: -54.885 flat angles C4'-P-C4' energy: -37.347 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -16.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -227.680129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.680129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.680129 (E_RNA) where: Base-Base interactions energy: -82.760 where: short stacking energy: -66.424 Base-Backbone interact. energy: 1.093 local terms energy: -146.012933 where: bonds (distance) C4'-P energy: -49.176 bonds (distance) P-C4' energy: -43.803 flat angles C4'-P-C4' energy: -37.415 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: 8.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -215.327245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.327245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.327245 (E_RNA) where: Base-Base interactions energy: -77.980 where: short stacking energy: -57.170 Base-Backbone interact. energy: -1.035 local terms energy: -136.312468 where: bonds (distance) C4'-P energy: -37.700 bonds (distance) P-C4' energy: -50.677 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: 0.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -810.117447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.117447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.117447 (E_RNA) where: Base-Base interactions energy: -540.332 where: short stacking energy: -278.226 Base-Backbone interact. energy: 1.964 local terms energy: -271.749655 where: bonds (distance) C4'-P energy: -47.554 bonds (distance) P-C4' energy: -51.386 flat angles C4'-P-C4' energy: -57.820 flat angles P-C4'-P energy: -34.868 tors. eta vs tors. theta energy: -80.123 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: 2, replica: 10 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -801.353056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.353056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.353056 (E_RNA) where: Base-Base interactions energy: -523.778 where: short stacking energy: -271.732 Base-Backbone interact. energy: -0.641 local terms energy: -276.934415 where: bonds (distance) C4'-P energy: -49.164 bonds (distance) P-C4' energy: -50.609 flat angles C4'-P-C4' energy: -59.015 flat angles P-C4'-P energy: -39.126 tors. eta vs tors. theta energy: -79.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -702.245443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.245443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.245443 (E_RNA) where: Base-Base interactions energy: -482.037 where: short stacking energy: -202.166 Base-Backbone interact. energy: -1.038 local terms energy: -219.170946 where: bonds (distance) C4'-P energy: -47.928 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -47.719 flat angles P-C4'-P energy: -28.118 tors. eta vs tors. theta energy: -51.628 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: 6 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -632.853585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.853585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.853585 (E_RNA) where: Base-Base interactions energy: -399.160 where: short stacking energy: -192.559 Base-Backbone interact. energy: -0.330 local terms energy: -233.363885 where: bonds (distance) C4'-P energy: -50.799 bonds (distance) P-C4' energy: -54.777 flat angles C4'-P-C4' energy: -47.075 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -55.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -526.645950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.645950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.645950 (E_RNA) where: Base-Base interactions energy: -337.966 where: short stacking energy: -165.459 Base-Backbone interact. energy: 1.975 local terms energy: -190.655019 where: bonds (distance) C4'-P energy: -43.689 bonds (distance) P-C4' energy: -48.222 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -28.495 tors. eta vs tors. theta energy: -36.888 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: 1 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -493.062282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.062282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.062282 (E_RNA) where: Base-Base interactions energy: -298.070 where: short stacking energy: -165.047 Base-Backbone interact. energy: -0.490 local terms energy: -194.502926 where: bonds (distance) C4'-P energy: -37.312 bonds (distance) P-C4' energy: -38.197 flat angles C4'-P-C4' energy: -49.321 flat angles P-C4'-P energy: -35.413 tors. eta vs tors. theta energy: -34.260 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: 8 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -493.647756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.647756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.647756 (E_RNA) where: Base-Base interactions energy: -285.987 where: short stacking energy: -147.837 Base-Backbone interact. energy: -0.829 local terms energy: -206.831391 where: bonds (distance) C4'-P energy: -46.966 bonds (distance) P-C4' energy: -48.759 flat angles C4'-P-C4' energy: -47.705 flat angles P-C4'-P energy: -33.341 tors. eta vs tors. theta energy: -30.060 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: 8, replica: 9 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -305.104191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.104191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.104191 (E_RNA) where: Base-Base interactions energy: -160.838 where: short stacking energy: -80.946 Base-Backbone interact. energy: 3.720 local terms energy: -147.986846 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -50.355 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -8.076 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: 9, replica: 2 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -242.860681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.860681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.860681 (E_RNA) where: Base-Base interactions energy: -91.754 where: short stacking energy: -87.917 Base-Backbone interact. energy: 3.284 local terms energy: -154.390119 where: bonds (distance) C4'-P energy: -38.489 bonds (distance) P-C4' energy: -50.212 flat angles C4'-P-C4' energy: -35.298 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -7.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -212.347854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.347854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.347854 (E_RNA) where: Base-Base interactions energy: -71.961 where: short stacking energy: -58.884 Base-Backbone interact. energy: -0.448 local terms energy: -139.939630 where: bonds (distance) C4'-P energy: -44.655 bonds (distance) P-C4' energy: -43.043 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: 2.503 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: 1, replica: 7 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -817.181617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.181617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.181617 (E_RNA) where: Base-Base interactions energy: -543.487 where: short stacking energy: -278.818 Base-Backbone interact. energy: 0.014 local terms energy: -273.709054 where: bonds (distance) C4'-P energy: -43.476 bonds (distance) P-C4' energy: -53.279 flat angles C4'-P-C4' energy: -55.477 flat angles P-C4'-P energy: -36.936 tors. eta vs tors. theta energy: -84.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -784.421979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.421979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.421979 (E_RNA) where: Base-Base interactions energy: -516.706 where: short stacking energy: -258.481 Base-Backbone interact. energy: -0.126 local terms energy: -267.589887 where: bonds (distance) C4'-P energy: -51.595 bonds (distance) P-C4' energy: -50.432 flat angles C4'-P-C4' energy: -52.335 flat angles P-C4'-P energy: -31.765 tors. eta vs tors. theta energy: -81.464 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: 3, replica: 3 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -707.971976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.971976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.971976 (E_RNA) where: Base-Base interactions energy: -474.621 where: short stacking energy: -192.282 Base-Backbone interact. energy: -1.910 local terms energy: -231.441547 where: bonds (distance) C4'-P energy: -50.371 bonds (distance) P-C4' energy: -49.963 flat angles C4'-P-C4' energy: -54.448 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -52.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -633.783130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.783130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.783130 (E_RNA) where: Base-Base interactions energy: -404.463 where: short stacking energy: -198.320 Base-Backbone interact. energy: -0.283 local terms energy: -229.037383 where: bonds (distance) C4'-P energy: -43.906 bonds (distance) P-C4' energy: -46.527 flat angles C4'-P-C4' energy: -48.072 flat angles P-C4'-P energy: -29.193 tors. eta vs tors. theta energy: -61.339 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: 5, replica: 4 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -540.482165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.482165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.482165 (E_RNA) where: Base-Base interactions energy: -330.281 where: short stacking energy: -152.659 Base-Backbone interact. energy: -2.129 local terms energy: -208.071786 where: bonds (distance) C4'-P energy: -49.757 bonds (distance) P-C4' energy: -43.608 flat angles C4'-P-C4' energy: -51.081 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -40.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -507.574514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.574514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.574514 (E_RNA) where: Base-Base interactions energy: -302.914 where: short stacking energy: -164.039 Base-Backbone interact. energy: 2.686 local terms energy: -207.345922 where: bonds (distance) C4'-P energy: -49.884 bonds (distance) P-C4' energy: -44.086 flat angles C4'-P-C4' energy: -37.548 flat angles P-C4'-P energy: -30.038 tors. eta vs tors. theta energy: -45.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -462.247802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.247802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.247802 (E_RNA) where: Base-Base interactions energy: -284.475 where: short stacking energy: -151.314 Base-Backbone interact. energy: -0.796 local terms energy: -176.976834 where: bonds (distance) C4'-P energy: -32.568 bonds (distance) P-C4' energy: -49.531 flat angles C4'-P-C4' energy: -42.857 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -28.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -308.045685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.045685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.045685 (E_RNA) where: Base-Base interactions energy: -150.713 where: short stacking energy: -87.818 Base-Backbone interact. energy: 0.723 local terms energy: -158.056286 where: bonds (distance) C4'-P energy: -36.513 bonds (distance) P-C4' energy: -48.162 flat angles C4'-P-C4' energy: -40.315 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -8.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -214.884255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.884255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.884255 (E_RNA) where: Base-Base interactions energy: -76.209 where: short stacking energy: -60.838 Base-Backbone interact. energy: 0.284 local terms energy: -138.959548 where: bonds (distance) C4'-P energy: -43.293 bonds (distance) P-C4' energy: -47.078 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: 5.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -240.241071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.241071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.241071 (E_RNA) where: Base-Base interactions energy: -94.108 where: short stacking energy: -84.156 Base-Backbone interact. energy: -2.511 local terms energy: -143.621565 where: bonds (distance) C4'-P energy: -47.944 bonds (distance) P-C4' energy: -43.425 flat angles C4'-P-C4' energy: -38.431 flat angles P-C4'-P energy: -6.866 tors. eta vs tors. theta energy: -6.955 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: 7 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -819.466926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.466926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.466926 (E_RNA) where: Base-Base interactions energy: -532.528 where: short stacking energy: -275.591 Base-Backbone interact. energy: -0.035 local terms energy: -286.903776 where: bonds (distance) C4'-P energy: -47.108 bonds (distance) P-C4' energy: -49.399 flat angles C4'-P-C4' energy: -63.061 flat angles P-C4'-P energy: -40.425 tors. eta vs tors. theta energy: -86.911 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: 2, replica: 10 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -800.858340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.858340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.858340 (E_RNA) where: Base-Base interactions energy: -519.905 where: short stacking energy: -263.449 Base-Backbone interact. energy: -0.515 local terms energy: -280.438770 where: bonds (distance) C4'-P energy: -54.364 bonds (distance) P-C4' energy: -49.101 flat angles C4'-P-C4' energy: -53.381 flat angles P-C4'-P energy: -35.594 tors. eta vs tors. theta energy: -87.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -692.449500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.449500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.449500 (E_RNA) where: Base-Base interactions energy: -473.257 where: short stacking energy: -203.116 Base-Backbone interact. energy: 5.222 local terms energy: -224.414172 where: bonds (distance) C4'-P energy: -28.804 bonds (distance) P-C4' energy: -52.389 flat angles C4'-P-C4' energy: -54.278 flat angles P-C4'-P energy: -31.861 tors. eta vs tors. theta energy: -57.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -645.587566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.587566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.587566 (E_RNA) where: Base-Base interactions energy: -411.394 where: short stacking energy: -198.322 Base-Backbone interact. energy: -0.082 local terms energy: -234.111981 where: bonds (distance) C4'-P energy: -39.818 bonds (distance) P-C4' energy: -55.159 flat angles C4'-P-C4' energy: -49.731 flat angles P-C4'-P energy: -34.425 tors. eta vs tors. theta energy: -54.978 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: 4 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -547.714143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.714143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.714143 (E_RNA) where: Base-Base interactions energy: -345.515 where: short stacking energy: -144.392 Base-Backbone interact. energy: 2.665 local terms energy: -204.863598 where: bonds (distance) C4'-P energy: -49.655 bonds (distance) P-C4' energy: -42.350 flat angles C4'-P-C4' energy: -41.562 flat angles P-C4'-P energy: -38.266 tors. eta vs tors. theta energy: -33.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -507.237630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.237630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.237630 (E_RNA) where: Base-Base interactions energy: -308.502 where: short stacking energy: -157.226 Base-Backbone interact. energy: -1.685 local terms energy: -197.050844 where: bonds (distance) C4'-P energy: -33.368 bonds (distance) P-C4' energy: -40.528 flat angles C4'-P-C4' energy: -52.033 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -47.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -484.035441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.035441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.035441 (E_RNA) where: Base-Base interactions energy: -275.793 where: short stacking energy: -145.231 Base-Backbone interact. energy: 0.677 local terms energy: -208.919620 where: bonds (distance) C4'-P energy: -51.939 bonds (distance) P-C4' energy: -41.456 flat angles C4'-P-C4' energy: -46.430 flat angles P-C4'-P energy: -29.590 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: 8, replica: 9 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -324.539933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.539933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.539933 (E_RNA) where: Base-Base interactions energy: -175.527 where: short stacking energy: -108.591 Base-Backbone interact. energy: -0.296 local terms energy: -148.717187 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -36.958 flat angles C4'-P-C4' energy: -45.742 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -12.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -222.079508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.079508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.079508 (E_RNA) where: Base-Base interactions energy: -89.086 where: short stacking energy: -78.922 Base-Backbone interact. energy: 0.255 local terms energy: -133.248868 where: bonds (distance) C4'-P energy: -42.236 bonds (distance) P-C4' energy: -37.155 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -22.423 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: 2 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -212.073585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.073585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.073585 (E_RNA) where: Base-Base interactions energy: -75.652 where: short stacking energy: -59.043 Base-Backbone interact. energy: 0.803 local terms energy: -137.224653 where: bonds (distance) C4'-P energy: -48.786 bonds (distance) P-C4' energy: -35.659 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -29.761 tors. eta vs tors. theta energy: 4.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -804.738621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.738621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.738621 (E_RNA) where: Base-Base interactions energy: -533.258 where: short stacking energy: -278.738 Base-Backbone interact. energy: -0.034 local terms energy: -271.446080 where: bonds (distance) C4'-P energy: -51.504 bonds (distance) P-C4' energy: -47.857 flat angles C4'-P-C4' energy: -51.621 flat angles P-C4'-P energy: -40.379 tors. eta vs tors. theta energy: -80.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -783.164691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.164691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.164691 (E_RNA) where: Base-Base interactions energy: -520.156 where: short stacking energy: -239.818 Base-Backbone interact. energy: 0.261 local terms energy: -263.269540 where: bonds (distance) C4'-P energy: -46.416 bonds (distance) P-C4' energy: -51.745 flat angles C4'-P-C4' energy: -55.408 flat angles P-C4'-P energy: -36.724 tors. eta vs tors. theta energy: -72.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -723.744327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.744327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.744327 (E_RNA) where: Base-Base interactions energy: -484.740 where: short stacking energy: -191.035 Base-Backbone interact. energy: -2.743 local terms energy: -236.261358 where: bonds (distance) C4'-P energy: -51.538 bonds (distance) P-C4' energy: -46.604 flat angles C4'-P-C4' energy: -56.934 flat angles P-C4'-P energy: -33.242 tors. eta vs tors. theta energy: -47.943 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: 6 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -659.731503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.731503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.731503 (E_RNA) where: Base-Base interactions energy: -437.714 where: short stacking energy: -225.168 Base-Backbone interact. energy: -0.279 local terms energy: -221.738442 where: bonds (distance) C4'-P energy: -43.638 bonds (distance) P-C4' energy: -46.584 flat angles C4'-P-C4' energy: -41.897 flat angles P-C4'-P energy: -32.969 tors. eta vs tors. theta energy: -56.650 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: 5, replica: 4 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -552.064849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.064849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.064849 (E_RNA) where: Base-Base interactions energy: -349.588 where: short stacking energy: -145.186 Base-Backbone interact. energy: 0.203 local terms energy: -202.680100 where: bonds (distance) C4'-P energy: -40.179 bonds (distance) P-C4' energy: -53.575 flat angles C4'-P-C4' energy: -34.980 flat angles P-C4'-P energy: -35.417 tors. eta vs tors. theta energy: -38.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -501.221013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.221013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.221013 (E_RNA) where: Base-Base interactions energy: -312.634 where: short stacking energy: -149.343 Base-Backbone interact. energy: -1.309 local terms energy: -187.277518 where: bonds (distance) C4'-P energy: -30.402 bonds (distance) P-C4' energy: -50.876 flat angles C4'-P-C4' energy: -43.699 flat angles P-C4'-P energy: -31.400 tors. eta vs tors. theta energy: -30.901 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: 8 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -457.752598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.752598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.752598 (E_RNA) where: Base-Base interactions energy: -277.828 where: short stacking energy: -128.757 Base-Backbone interact. energy: -1.685 local terms energy: -178.239789 where: bonds (distance) C4'-P energy: -35.980 bonds (distance) P-C4' energy: -44.129 flat angles C4'-P-C4' energy: -40.780 flat angles P-C4'-P energy: -28.956 tors. eta vs tors. theta energy: -28.394 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: 8, replica: 9 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -312.933197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.933197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.933197 (E_RNA) where: Base-Base interactions energy: -156.727 where: short stacking energy: -81.288 Base-Backbone interact. energy: -1.546 local terms energy: -154.660052 where: bonds (distance) C4'-P energy: -37.507 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -37.378 flat angles P-C4'-P energy: -28.602 tors. eta vs tors. theta energy: -5.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -231.880679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.880679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.880679 (E_RNA) where: Base-Base interactions energy: -102.573 where: short stacking energy: -63.902 Base-Backbone interact. energy: 0.345 local terms energy: -129.652409 where: bonds (distance) C4'-P energy: -34.477 bonds (distance) P-C4' energy: -36.884 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -29.624 tors. eta vs tors. theta energy: 4.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -201.076506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.076506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.076506 (E_RNA) where: Base-Base interactions energy: -70.187 where: short stacking energy: -66.171 Base-Backbone interact. energy: -1.609 local terms energy: -129.280403 where: bonds (distance) C4'-P energy: -41.587 bonds (distance) P-C4' energy: -36.721 flat angles C4'-P-C4' energy: -36.401 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: 4.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -821.421692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.421692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.421692 (E_RNA) where: Base-Base interactions energy: -536.043 where: short stacking energy: -263.086 Base-Backbone interact. energy: -1.671 local terms energy: -283.707768 where: bonds (distance) C4'-P energy: -52.368 bonds (distance) P-C4' energy: -50.894 flat angles C4'-P-C4' energy: -59.255 flat angles P-C4'-P energy: -38.965 tors. eta vs tors. theta energy: -82.225 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: 7 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -791.679288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.679288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.679288 (E_RNA) where: Base-Base interactions energy: -520.384 where: short stacking energy: -261.934 Base-Backbone interact. energy: -0.665 local terms energy: -270.630239 where: bonds (distance) C4'-P energy: -48.454 bonds (distance) P-C4' energy: -47.928 flat angles C4'-P-C4' energy: -58.258 flat angles P-C4'-P energy: -34.851 tors. eta vs tors. theta energy: -81.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -721.416791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.416791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.416791 (E_RNA) where: Base-Base interactions energy: -488.638 where: short stacking energy: -197.731 Base-Backbone interact. energy: -0.638 local terms energy: -232.141421 where: bonds (distance) C4'-P energy: -47.825 bonds (distance) P-C4' energy: -48.220 flat angles C4'-P-C4' energy: -55.549 flat angles P-C4'-P energy: -28.918 tors. eta vs tors. theta energy: -51.630 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: 6 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -658.392801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.392801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.392801 (E_RNA) where: Base-Base interactions energy: -429.304 where: short stacking energy: -219.979 Base-Backbone interact. energy: -0.862 local terms energy: -228.225960 where: bonds (distance) C4'-P energy: -35.642 bonds (distance) P-C4' energy: -41.656 flat angles C4'-P-C4' energy: -49.773 flat angles P-C4'-P energy: -37.916 tors. eta vs tors. theta energy: -63.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -506.024127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.024127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.024127 (E_RNA) where: Base-Base interactions energy: -307.139 where: short stacking energy: -166.142 Base-Backbone interact. energy: -1.693 local terms energy: -197.191984 where: bonds (distance) C4'-P energy: -38.307 bonds (distance) P-C4' energy: -43.921 flat angles C4'-P-C4' energy: -43.659 flat angles P-C4'-P energy: -29.321 tors. eta vs tors. theta energy: -41.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -519.847824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.847824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.847824 (E_RNA) where: Base-Base interactions energy: -333.716 where: short stacking energy: -149.443 Base-Backbone interact. energy: 0.872 local terms energy: -187.004176 where: bonds (distance) C4'-P energy: -46.934 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -38.488 flat angles P-C4'-P energy: -38.751 tors. eta vs tors. theta energy: -31.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -467.252896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.252896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.252896 (E_RNA) where: Base-Base interactions energy: -292.421 where: short stacking energy: -130.791 Base-Backbone interact. energy: -0.941 local terms energy: -173.890349 where: bonds (distance) C4'-P energy: -45.831 bonds (distance) P-C4' energy: -37.405 flat angles C4'-P-C4' energy: -49.908 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -14.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -299.864442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.864442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.864442 (E_RNA) where: Base-Base interactions energy: -169.011 where: short stacking energy: -110.359 Base-Backbone interact. energy: -0.962 local terms energy: -129.891741 where: bonds (distance) C4'-P energy: -34.586 bonds (distance) P-C4' energy: -36.509 flat angles C4'-P-C4' energy: -22.467 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -11.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -229.256559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.256559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.256559 (E_RNA) where: Base-Base interactions energy: -87.193 where: short stacking energy: -71.905 Base-Backbone interact. energy: -0.798 local terms energy: -141.265899 where: bonds (distance) C4'-P energy: -41.400 bonds (distance) P-C4' energy: -49.314 flat angles C4'-P-C4' energy: -40.128 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: 9.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -232.390518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.390518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.390518 (E_RNA) where: Base-Base interactions energy: -65.284 where: short stacking energy: -65.010 Base-Backbone interact. energy: -0.604 local terms energy: -166.502386 where: bonds (distance) C4'-P energy: -45.598 bonds (distance) P-C4' energy: -49.632 flat angles C4'-P-C4' energy: -44.524 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -3.998 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: 1, replica: 10 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -820.660588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.660588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.660588 (E_RNA) where: Base-Base interactions energy: -553.529 where: short stacking energy: -268.260 Base-Backbone interact. energy: 0.724 local terms energy: -267.856096 where: bonds (distance) C4'-P energy: -42.297 bonds (distance) P-C4' energy: -54.892 flat angles C4'-P-C4' energy: -57.204 flat angles P-C4'-P energy: -31.801 tors. eta vs tors. theta energy: -81.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -791.177028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.177028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.177028 (E_RNA) where: Base-Base interactions energy: -511.053 where: short stacking energy: -253.612 Base-Backbone interact. energy: -0.694 local terms energy: -279.430401 where: bonds (distance) C4'-P energy: -54.185 bonds (distance) P-C4' energy: -49.337 flat angles C4'-P-C4' energy: -59.914 flat angles P-C4'-P energy: -41.327 tors. eta vs tors. theta energy: -74.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -720.401370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.401370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.401370 (E_RNA) where: Base-Base interactions energy: -490.560 where: short stacking energy: -190.573 Base-Backbone interact. energy: 3.472 local terms energy: -233.313192 where: bonds (distance) C4'-P energy: -42.807 bonds (distance) P-C4' energy: -53.653 flat angles C4'-P-C4' energy: -47.660 flat angles P-C4'-P energy: -39.640 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -676.339002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.339002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.339002 (E_RNA) where: Base-Base interactions energy: -441.214 where: short stacking energy: -211.075 Base-Backbone interact. energy: -0.941 local terms energy: -234.183934 where: bonds (distance) C4'-P energy: -49.813 bonds (distance) P-C4' energy: -36.480 flat angles C4'-P-C4' energy: -50.554 flat angles P-C4'-P energy: -36.009 tors. eta vs tors. theta energy: -61.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -488.249437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.249437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.249437 (E_RNA) where: Base-Base interactions energy: -287.877 where: short stacking energy: -142.335 Base-Backbone interact. energy: 1.207 local terms energy: -201.579032 where: bonds (distance) C4'-P energy: -47.284 bonds (distance) P-C4' energy: -48.385 flat angles C4'-P-C4' energy: -47.500 flat angles P-C4'-P energy: -32.654 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: 6, replica: 4 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -502.549852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.549852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.549852 (E_RNA) where: Base-Base interactions energy: -306.623 where: short stacking energy: -151.283 Base-Backbone interact. energy: -0.936 local terms energy: -194.991193 where: bonds (distance) C4'-P energy: -40.216 bonds (distance) P-C4' energy: -42.713 flat angles C4'-P-C4' energy: -49.978 flat angles P-C4'-P energy: -33.924 tors. eta vs tors. theta energy: -28.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -507.170233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.170233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.170233 (E_RNA) where: Base-Base interactions energy: -318.601 where: short stacking energy: -155.349 Base-Backbone interact. energy: 0.347 local terms energy: -188.916107 where: bonds (distance) C4'-P energy: -41.046 bonds (distance) P-C4' energy: -41.782 flat angles C4'-P-C4' energy: -44.900 flat angles P-C4'-P energy: -31.042 tors. eta vs tors. theta energy: -30.146 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: 9 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -316.077229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.077229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.077229 (E_RNA) where: Base-Base interactions energy: -174.836 where: short stacking energy: -110.612 Base-Backbone interact. energy: 0.055 local terms energy: -141.296988 where: bonds (distance) C4'-P energy: -36.259 bonds (distance) P-C4' energy: -47.132 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -12.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -224.270456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.270456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.270456 (E_RNA) where: Base-Base interactions energy: -75.984 where: short stacking energy: -74.223 Base-Backbone interact. energy: -1.524 local terms energy: -146.762950 where: bonds (distance) C4'-P energy: -33.545 bonds (distance) P-C4' energy: -49.933 flat angles C4'-P-C4' energy: -35.205 flat angles P-C4'-P energy: -27.339 tors. eta vs tors. theta energy: -0.741 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: 10, replica: 5 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -211.379678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.379678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.379678 (E_RNA) where: Base-Base interactions energy: -79.794 where: short stacking energy: -80.473 Base-Backbone interact. energy: -0.499 local terms energy: -131.087001 where: bonds (distance) C4'-P energy: -39.803 bonds (distance) P-C4' energy: -32.896 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -5.470 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: 10 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -818.279549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.279549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.279549 (E_RNA) where: Base-Base interactions energy: -552.579 where: short stacking energy: -268.349 Base-Backbone interact. energy: -1.514 local terms energy: -264.186302 where: bonds (distance) C4'-P energy: -39.156 bonds (distance) P-C4' energy: -46.412 flat angles C4'-P-C4' energy: -58.418 flat angles P-C4'-P energy: -38.809 tors. eta vs tors. theta energy: -81.392 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: 7 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -779.807400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.807400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.807400 (E_RNA) where: Base-Base interactions energy: -508.493 where: short stacking energy: -246.661 Base-Backbone interact. energy: 0.030 local terms energy: -271.345029 where: bonds (distance) C4'-P energy: -46.992 bonds (distance) P-C4' energy: -50.654 flat angles C4'-P-C4' energy: -57.095 flat angles P-C4'-P energy: -38.251 tors. eta vs tors. theta energy: -78.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -720.829182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.829182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.829182 (E_RNA) where: Base-Base interactions energy: -490.273 where: short stacking energy: -208.641 Base-Backbone interact. energy: -2.281 local terms energy: -228.274284 where: bonds (distance) C4'-P energy: -39.476 bonds (distance) P-C4' energy: -46.814 flat angles C4'-P-C4' energy: -52.445 flat angles P-C4'-P energy: -30.186 tors. eta vs tors. theta energy: -59.353 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: 4, replica: 6 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -656.588060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.588060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.588060 (E_RNA) where: Base-Base interactions energy: -418.823 where: short stacking energy: -199.628 Base-Backbone interact. energy: 0.282 local terms energy: -238.047062 where: bonds (distance) C4'-P energy: -51.862 bonds (distance) P-C4' energy: -47.529 flat angles C4'-P-C4' energy: -54.645 flat angles P-C4'-P energy: -30.265 tors. eta vs tors. theta energy: -53.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -522.998264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.998264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.998264 (E_RNA) where: Base-Base interactions energy: -329.245 where: short stacking energy: -164.910 Base-Backbone interact. energy: -0.901 local terms energy: -192.851507 where: bonds (distance) C4'-P energy: -43.132 bonds (distance) P-C4' energy: -39.853 flat angles C4'-P-C4' energy: -46.302 flat angles P-C4'-P energy: -29.678 tors. eta vs tors. theta energy: -33.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -489.230409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.230409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.230409 (E_RNA) where: Base-Base interactions energy: -295.758 where: short stacking energy: -156.652 Base-Backbone interact. energy: 1.338 local terms energy: -194.810734 where: bonds (distance) C4'-P energy: -32.364 bonds (distance) P-C4' energy: -46.155 flat angles C4'-P-C4' energy: -41.046 flat angles P-C4'-P energy: -40.449 tors. eta vs tors. theta energy: -34.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -485.345131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.345131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.345131 (E_RNA) where: Base-Base interactions energy: -290.708 where: short stacking energy: -146.038 Base-Backbone interact. energy: -0.393 local terms energy: -194.244002 where: bonds (distance) C4'-P energy: -42.445 bonds (distance) P-C4' energy: -53.228 flat angles C4'-P-C4' energy: -40.374 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -33.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -308.402396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.402396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.402396 (E_RNA) where: Base-Base interactions energy: -142.783 where: short stacking energy: -78.754 Base-Backbone interact. energy: -0.650 local terms energy: -164.970184 where: bonds (distance) C4'-P energy: -48.207 bonds (distance) P-C4' energy: -43.243 flat angles C4'-P-C4' energy: -36.171 flat angles P-C4'-P energy: -32.911 tors. eta vs tors. theta energy: -4.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -224.319636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.319636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.319636 (E_RNA) where: Base-Base interactions energy: -66.797 where: short stacking energy: -56.790 Base-Backbone interact. energy: -0.356 local terms energy: -157.166541 where: bonds (distance) C4'-P energy: -50.708 bonds (distance) P-C4' energy: -46.737 flat angles C4'-P-C4' energy: -37.499 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -1.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -254.726152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.726152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.726152 (E_RNA) where: Base-Base interactions energy: -104.267 where: short stacking energy: -65.624 Base-Backbone interact. energy: -1.374 local terms energy: -149.085191 where: bonds (distance) C4'-P energy: -44.466 bonds (distance) P-C4' energy: -38.842 flat angles C4'-P-C4' energy: -36.507 flat angles P-C4'-P energy: -30.160 tors. eta vs tors. theta energy: 0.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -793.836536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.836536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.836536 (E_RNA) where: Base-Base interactions energy: -521.562 where: short stacking energy: -256.304 Base-Backbone interact. energy: -0.178 local terms energy: -272.097311 where: bonds (distance) C4'-P energy: -49.489 bonds (distance) P-C4' energy: -47.873 flat angles C4'-P-C4' energy: -57.726 flat angles P-C4'-P energy: -36.160 tors. eta vs tors. theta energy: -80.849 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: 2, replica: 7 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -782.389712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.389712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.389712 (E_RNA) where: Base-Base interactions energy: -525.355 where: short stacking energy: -255.995 Base-Backbone interact. energy: -0.560 local terms energy: -256.475037 where: bonds (distance) C4'-P energy: -46.417 bonds (distance) P-C4' energy: -43.710 flat angles C4'-P-C4' energy: -58.240 flat angles P-C4'-P energy: -29.582 tors. eta vs tors. theta energy: -78.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -713.703823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.703823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.703823 (E_RNA) where: Base-Base interactions energy: -470.889 where: short stacking energy: -183.401 Base-Backbone interact. energy: -1.150 local terms energy: -241.664253 where: bonds (distance) C4'-P energy: -50.803 bonds (distance) P-C4' energy: -53.053 flat angles C4'-P-C4' energy: -49.462 flat angles P-C4'-P energy: -35.520 tors. eta vs tors. theta energy: -52.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -668.008026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.008026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.008026 (E_RNA) where: Base-Base interactions energy: -427.848 where: short stacking energy: -222.495 Base-Backbone interact. energy: -0.072 local terms energy: -240.088261 where: bonds (distance) C4'-P energy: -38.267 bonds (distance) P-C4' energy: -48.854 flat angles C4'-P-C4' energy: -54.191 flat angles P-C4'-P energy: -31.993 tors. eta vs tors. theta energy: -66.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -549.943635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.943635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.943635 (E_RNA) where: Base-Base interactions energy: -333.582 where: short stacking energy: -160.057 Base-Backbone interact. energy: -0.365 local terms energy: -215.996446 where: bonds (distance) C4'-P energy: -38.050 bonds (distance) P-C4' energy: -49.872 flat angles C4'-P-C4' energy: -50.561 flat angles P-C4'-P energy: -32.108 tors. eta vs tors. theta energy: -45.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -498.155164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.155164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.155164 (E_RNA) where: Base-Base interactions energy: -318.099 where: short stacking energy: -162.187 Base-Backbone interact. energy: 2.878 local terms energy: -182.934637 where: bonds (distance) C4'-P energy: -44.962 bonds (distance) P-C4' energy: -52.512 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -26.901 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: 1 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -471.183311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.183311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.183311 (E_RNA) where: Base-Base interactions energy: -295.217 where: short stacking energy: -154.036 Base-Backbone interact. energy: -0.390 local terms energy: -175.576065 where: bonds (distance) C4'-P energy: -36.687 bonds (distance) P-C4' energy: -37.431 flat angles C4'-P-C4' energy: -43.762 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -33.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -283.676437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.676437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.676437 (E_RNA) where: Base-Base interactions energy: -124.538 where: short stacking energy: -78.257 Base-Backbone interact. energy: 1.035 local terms energy: -160.173004 where: bonds (distance) C4'-P energy: -42.877 bonds (distance) P-C4' energy: -34.852 flat angles C4'-P-C4' energy: -48.862 flat angles P-C4'-P energy: -27.995 tors. eta vs tors. theta energy: -5.587 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: 9, replica: 2 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -234.181545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.181545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.181545 (E_RNA) where: Base-Base interactions energy: -74.274 where: short stacking energy: -67.369 Base-Backbone interact. energy: -0.103 local terms energy: -159.803931 where: bonds (distance) C4'-P energy: -43.406 bonds (distance) P-C4' energy: -51.611 flat angles C4'-P-C4' energy: -37.569 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -3.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -224.285420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.285420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.285420 (E_RNA) where: Base-Base interactions energy: -92.248 where: short stacking energy: -53.254 Base-Backbone interact. energy: -0.182 local terms energy: -131.856145 where: bonds (distance) C4'-P energy: -48.108 bonds (distance) P-C4' energy: -42.974 flat angles C4'-P-C4' energy: -35.987 flat angles P-C4'-P energy: -9.118 tors. eta vs tors. theta energy: 4.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -813.169502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.169502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.169502 (E_RNA) where: Base-Base interactions energy: -539.769 where: short stacking energy: -258.524 Base-Backbone interact. energy: -1.364 local terms energy: -272.036620 where: bonds (distance) C4'-P energy: -49.482 bonds (distance) P-C4' energy: -49.675 flat angles C4'-P-C4' energy: -62.694 flat angles P-C4'-P energy: -33.588 tors. eta vs tors. theta energy: -76.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -786.912584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.912584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.912584 (E_RNA) where: Base-Base interactions energy: -520.649 where: short stacking energy: -258.585 Base-Backbone interact. energy: -0.642 local terms energy: -265.621575 where: bonds (distance) C4'-P energy: -47.239 bonds (distance) P-C4' energy: -46.520 flat angles C4'-P-C4' energy: -50.571 flat angles P-C4'-P energy: -39.158 tors. eta vs tors. theta energy: -82.133 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: 3 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -721.234088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.234088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.234088 (E_RNA) where: Base-Base interactions energy: -494.511 where: short stacking energy: -196.214 Base-Backbone interact. energy: -0.974 local terms energy: -225.748664 where: bonds (distance) C4'-P energy: -48.561 bonds (distance) P-C4' energy: -46.335 flat angles C4'-P-C4' energy: -44.089 flat angles P-C4'-P energy: -32.327 tors. eta vs tors. theta energy: -54.436 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: 6 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -650.132165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.132165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.132165 (E_RNA) where: Base-Base interactions energy: -423.394 where: short stacking energy: -230.878 Base-Backbone interact. energy: 1.653 local terms energy: -228.391583 where: bonds (distance) C4'-P energy: -44.465 bonds (distance) P-C4' energy: -43.096 flat angles C4'-P-C4' energy: -44.301 flat angles P-C4'-P energy: -31.961 tors. eta vs tors. theta energy: -64.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -605.499950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.499950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.499950 (E_RNA) where: Base-Base interactions energy: -396.171 where: short stacking energy: -190.981 Base-Backbone interact. energy: -0.206 local terms energy: -209.122574 where: bonds (distance) C4'-P energy: -42.620 bonds (distance) P-C4' energy: -41.504 flat angles C4'-P-C4' energy: -46.261 flat angles P-C4'-P energy: -33.089 tors. eta vs tors. theta energy: -45.650 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: 6, replica: 4 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -505.678038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.678038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.678038 (E_RNA) where: Base-Base interactions energy: -291.977 where: short stacking energy: -147.120 Base-Backbone interact. energy: 0.357 local terms energy: -214.057753 where: bonds (distance) C4'-P energy: -49.615 bonds (distance) P-C4' energy: -49.222 flat angles C4'-P-C4' energy: -52.073 flat angles P-C4'-P energy: -28.571 tors. eta vs tors. theta energy: -34.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -488.166650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.166650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.166650 (E_RNA) where: Base-Base interactions energy: -281.802 where: short stacking energy: -154.717 Base-Backbone interact. energy: -0.092 local terms energy: -206.272086 where: bonds (distance) C4'-P energy: -39.012 bonds (distance) P-C4' energy: -45.240 flat angles C4'-P-C4' energy: -51.588 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -44.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -321.449463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.449463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.449463 (E_RNA) where: Base-Base interactions energy: -175.203 where: short stacking energy: -90.828 Base-Backbone interact. energy: 0.818 local terms energy: -147.063833 where: bonds (distance) C4'-P energy: -45.600 bonds (distance) P-C4' energy: -42.318 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -31.965 tors. eta vs tors. theta energy: -2.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -226.834455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.834455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.834455 (E_RNA) where: Base-Base interactions energy: -85.657 where: short stacking energy: -81.037 Base-Backbone interact. energy: -0.820 local terms energy: -140.357055 where: bonds (distance) C4'-P energy: -33.768 bonds (distance) P-C4' energy: -42.833 flat angles C4'-P-C4' energy: -41.879 flat angles P-C4'-P energy: -20.412 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: 10, replica: 5 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -213.983420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.983420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.983420 (E_RNA) where: Base-Base interactions energy: -68.673 where: short stacking energy: -58.475 Base-Backbone interact. energy: -0.530 local terms energy: -144.780633 where: bonds (distance) C4'-P energy: -47.886 bonds (distance) P-C4' energy: -42.494 flat angles C4'-P-C4' energy: -34.414 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: 1.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -808.572501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.572501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.572501 (E_RNA) where: Base-Base interactions energy: -537.128 where: short stacking energy: -275.451 Base-Backbone interact. energy: 1.803 local terms energy: -273.247496 where: bonds (distance) C4'-P energy: -50.528 bonds (distance) P-C4' energy: -42.324 flat angles C4'-P-C4' energy: -60.346 flat angles P-C4'-P energy: -38.250 tors. eta vs tors. theta energy: -81.800 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: 7 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -758.138512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.138512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.138512 (E_RNA) where: Base-Base interactions energy: -502.774 where: short stacking energy: -252.622 Base-Backbone interact. energy: -0.539 local terms energy: -254.825280 where: bonds (distance) C4'-P energy: -41.409 bonds (distance) P-C4' energy: -52.867 flat angles C4'-P-C4' energy: -51.529 flat angles P-C4'-P energy: -31.518 tors. eta vs tors. theta energy: -77.502 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: 3 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -728.910613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.910613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.910613 (E_RNA) where: Base-Base interactions energy: -496.730 where: short stacking energy: -204.059 Base-Backbone interact. energy: -1.187 local terms energy: -230.992921 where: bonds (distance) C4'-P energy: -46.858 bonds (distance) P-C4' energy: -51.857 flat angles C4'-P-C4' energy: -46.563 flat angles P-C4'-P energy: -37.064 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -659.037471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.037471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.037471 (E_RNA) where: Base-Base interactions energy: -419.328 where: short stacking energy: -208.923 Base-Backbone interact. energy: 0.524 local terms energy: -240.233573 where: bonds (distance) C4'-P energy: -44.600 bonds (distance) P-C4' energy: -43.507 flat angles C4'-P-C4' energy: -50.621 flat angles P-C4'-P energy: -37.816 tors. eta vs tors. theta energy: -63.690 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: 5, replica: 8 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -661.392765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.392765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.392765 (E_RNA) where: Base-Base interactions energy: -447.837 where: short stacking energy: -219.817 Base-Backbone interact. energy: -0.121 local terms energy: -213.434416 where: bonds (distance) C4'-P energy: -36.715 bonds (distance) P-C4' energy: -38.532 flat angles C4'-P-C4' energy: -47.959 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -70.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -539.036002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.036002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.036002 (E_RNA) where: Base-Base interactions energy: -334.465 where: short stacking energy: -171.463 Base-Backbone interact. energy: -0.607 local terms energy: -203.963779 where: bonds (distance) C4'-P energy: -47.415 bonds (distance) P-C4' energy: -40.278 flat angles C4'-P-C4' energy: -46.667 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -42.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -496.395056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.395056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.395056 (E_RNA) where: Base-Base interactions energy: -300.260 where: short stacking energy: -155.980 Base-Backbone interact. energy: 1.546 local terms energy: -197.680356 where: bonds (distance) C4'-P energy: -41.521 bonds (distance) P-C4' energy: -49.898 flat angles C4'-P-C4' energy: -38.115 flat angles P-C4'-P energy: -28.460 tors. eta vs tors. theta energy: -39.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -316.011070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.011070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.011070 (E_RNA) where: Base-Base interactions energy: -148.576 where: short stacking energy: -95.488 Base-Backbone interact. energy: -0.846 local terms energy: -166.589058 where: bonds (distance) C4'-P energy: -36.102 bonds (distance) P-C4' energy: -47.630 flat angles C4'-P-C4' energy: -40.384 flat angles P-C4'-P energy: -27.965 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: 2 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -213.930091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.930091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.930091 (E_RNA) where: Base-Base interactions energy: -67.621 where: short stacking energy: -66.446 Base-Backbone interact. energy: 0.700 local terms energy: -147.009066 where: bonds (distance) C4'-P energy: -46.956 bonds (distance) P-C4' energy: -35.605 flat angles C4'-P-C4' energy: -41.359 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -0.098 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: 10, replica: 5 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -200.704184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.704184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.704184 (E_RNA) where: Base-Base interactions energy: -66.418 where: short stacking energy: -45.181 Base-Backbone interact. energy: 1.138 local terms energy: -135.424015 where: bonds (distance) C4'-P energy: -42.201 bonds (distance) P-C4' energy: -45.191 flat angles C4'-P-C4' energy: -35.742 flat angles P-C4'-P energy: -27.502 tors. eta vs tors. theta energy: 15.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -797.930324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.930324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.930324 (E_RNA) where: Base-Base interactions energy: -535.965 where: short stacking energy: -260.322 Base-Backbone interact. energy: -0.650 local terms energy: -261.315273 where: bonds (distance) C4'-P energy: -49.913 bonds (distance) P-C4' energy: -53.779 flat angles C4'-P-C4' energy: -55.825 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -74.922 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: 10 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -794.269398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.269398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.269398 (E_RNA) where: Base-Base interactions energy: -521.121 where: short stacking energy: -262.185 Base-Backbone interact. energy: 2.353 local terms energy: -275.501388 where: bonds (distance) C4'-P energy: -45.692 bonds (distance) P-C4' energy: -49.412 flat angles C4'-P-C4' energy: -61.401 flat angles P-C4'-P energy: -36.914 tors. eta vs tors. theta energy: -82.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -726.793238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.793238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.793238 (E_RNA) where: Base-Base interactions energy: -503.744 where: short stacking energy: -213.173 Base-Backbone interact. energy: -1.569 local terms energy: -221.481147 where: bonds (distance) C4'-P energy: -48.095 bonds (distance) P-C4' energy: -46.362 flat angles C4'-P-C4' energy: -41.942 flat angles P-C4'-P energy: -29.558 tors. eta vs tors. theta energy: -55.523 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: 6 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -679.727363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.727363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.727363 (E_RNA) where: Base-Base interactions energy: -429.304 where: short stacking energy: -216.679 Base-Backbone interact. energy: -0.291 local terms energy: -250.132899 where: bonds (distance) C4'-P energy: -52.023 bonds (distance) P-C4' energy: -48.304 flat angles C4'-P-C4' energy: -46.152 flat angles P-C4'-P energy: -30.480 tors. eta vs tors. theta energy: -73.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -655.701295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.701295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.701295 (E_RNA) where: Base-Base interactions energy: -420.933 where: short stacking energy: -211.800 Base-Backbone interact. energy: 0.149 local terms energy: -234.917277 where: bonds (distance) C4'-P energy: -47.517 bonds (distance) P-C4' energy: -39.363 flat angles C4'-P-C4' energy: -48.568 flat angles P-C4'-P energy: -32.657 tors. eta vs tors. theta energy: -66.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -567.276788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.276788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.276788 (E_RNA) where: Base-Base interactions energy: -344.074 where: short stacking energy: -173.820 Base-Backbone interact. energy: -0.479 local terms energy: -222.723193 where: bonds (distance) C4'-P energy: -38.663 bonds (distance) P-C4' energy: -50.611 flat angles C4'-P-C4' energy: -51.323 flat angles P-C4'-P energy: -32.808 tors. eta vs tors. theta energy: -49.319 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: 7, replica: 1 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -481.387753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.387753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.387753 (E_RNA) where: Base-Base interactions energy: -299.592 where: short stacking energy: -159.744 Base-Backbone interact. energy: -0.754 local terms energy: -181.041934 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -43.364 flat angles C4'-P-C4' energy: -44.121 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -32.294 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: 9 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -329.961085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.961085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.961085 (E_RNA) where: Base-Base interactions energy: -172.891 where: short stacking energy: -95.666 Base-Backbone interact. energy: -0.148 local terms energy: -156.921931 where: bonds (distance) C4'-P energy: -35.575 bonds (distance) P-C4' energy: -40.472 flat angles C4'-P-C4' energy: -44.128 flat angles P-C4'-P energy: -31.447 tors. eta vs tors. theta energy: -5.300 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: 5 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -215.040877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.040877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.040877 (E_RNA) where: Base-Base interactions energy: -77.271 where: short stacking energy: -63.538 Base-Backbone interact. energy: -0.726 local terms energy: -137.043738 where: bonds (distance) C4'-P energy: -36.566 bonds (distance) P-C4' energy: -46.559 flat angles C4'-P-C4' energy: -35.432 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: 5.741 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: 10, replica: 2 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -216.912184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.912184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.912184 (E_RNA) where: Base-Base interactions energy: -69.379 where: short stacking energy: -65.077 Base-Backbone interact. energy: 1.853 local terms energy: -149.385591 where: bonds (distance) C4'-P energy: -34.409 bonds (distance) P-C4' energy: -37.773 flat angles C4'-P-C4' energy: -48.546 flat angles P-C4'-P energy: -32.304 tors. eta vs tors. theta energy: 3.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -789.572190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.572190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.572190 (E_RNA) where: Base-Base interactions energy: -535.659 where: short stacking energy: -248.880 Base-Backbone interact. energy: -0.108 local terms energy: -253.804312 where: bonds (distance) C4'-P energy: -44.564 bonds (distance) P-C4' energy: -43.877 flat angles C4'-P-C4' energy: -49.791 flat angles P-C4'-P energy: -43.974 tors. eta vs tors. theta energy: -71.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -789.308387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.308387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.308387 (E_RNA) where: Base-Base interactions energy: -524.584 where: short stacking energy: -247.770 Base-Backbone interact. energy: -0.127 local terms energy: -264.597926 where: bonds (distance) C4'-P energy: -41.335 bonds (distance) P-C4' energy: -46.034 flat angles C4'-P-C4' energy: -55.959 flat angles P-C4'-P energy: -41.729 tors. eta vs tors. theta energy: -79.541 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: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -728.125524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.125524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.125524 (E_RNA) where: Base-Base interactions energy: -500.724 where: short stacking energy: -203.853 Base-Backbone interact. energy: 2.515 local terms energy: -229.915999 where: bonds (distance) C4'-P energy: -42.148 bonds (distance) P-C4' energy: -50.212 flat angles C4'-P-C4' energy: -51.576 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -61.740 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: 6 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -666.355047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.355047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.355047 (E_RNA) where: Base-Base interactions energy: -435.298 where: short stacking energy: -219.476 Base-Backbone interact. energy: -1.721 local terms energy: -229.335451 where: bonds (distance) C4'-P energy: -45.270 bonds (distance) P-C4' energy: -41.943 flat angles C4'-P-C4' energy: -46.785 flat angles P-C4'-P energy: -29.977 tors. eta vs tors. theta energy: -65.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -638.933209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.933209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.933209 (E_RNA) where: Base-Base interactions energy: -418.934 where: short stacking energy: -211.699 Base-Backbone interact. energy: 0.369 local terms energy: -220.368281 where: bonds (distance) C4'-P energy: -45.989 bonds (distance) P-C4' energy: -44.571 flat angles C4'-P-C4' energy: -43.621 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -60.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -512.193592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.193592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.193592 (E_RNA) where: Base-Base interactions energy: -313.779 where: short stacking energy: -157.608 Base-Backbone interact. energy: 0.746 local terms energy: -199.160372 where: bonds (distance) C4'-P energy: -40.384 bonds (distance) P-C4' energy: -44.988 flat angles C4'-P-C4' energy: -45.898 flat angles P-C4'-P energy: -29.779 tors. eta vs tors. theta energy: -38.111 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: 7, replica: 4 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -518.290841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.290841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.290841 (E_RNA) where: Base-Base interactions energy: -338.024 where: short stacking energy: -143.180 Base-Backbone interact. energy: 0.815 local terms energy: -181.082104 where: bonds (distance) C4'-P energy: -46.228 bonds (distance) P-C4' energy: -34.185 flat angles C4'-P-C4' energy: -40.649 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -32.435 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: 9 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -308.169168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.169168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.169168 (E_RNA) where: Base-Base interactions energy: -162.940 where: short stacking energy: -85.591 Base-Backbone interact. energy: 0.873 local terms energy: -146.101919 where: bonds (distance) C4'-P energy: -46.938 bonds (distance) P-C4' energy: -40.260 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -9.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -222.476703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.476703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.476703 (E_RNA) where: Base-Base interactions energy: -87.937 where: short stacking energy: -66.247 Base-Backbone interact. energy: -0.549 local terms energy: -133.990529 where: bonds (distance) C4'-P energy: -39.438 bonds (distance) P-C4' energy: -32.823 flat angles C4'-P-C4' energy: -43.049 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: 7.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -231.518485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.518485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.518485 (E_RNA) where: Base-Base interactions energy: -81.607 where: short stacking energy: -70.386 Base-Backbone interact. energy: -0.376 local terms energy: -149.535405 where: bonds (distance) C4'-P energy: -44.776 bonds (distance) P-C4' energy: -32.487 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -14.671 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: 10 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -803.993303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.993303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.993303 (E_RNA) where: Base-Base interactions energy: -523.998 where: short stacking energy: -257.357 Base-Backbone interact. energy: -0.213 local terms energy: -279.782236 where: bonds (distance) C4'-P energy: -52.149 bonds (distance) P-C4' energy: -52.173 flat angles C4'-P-C4' energy: -58.146 flat angles P-C4'-P energy: -38.897 tors. eta vs tors. theta energy: -78.417 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: 7 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -785.145639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.145639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.145639 (E_RNA) where: Base-Base interactions energy: -526.116 where: short stacking energy: -259.111 Base-Backbone interact. energy: -0.590 local terms energy: -258.440413 where: bonds (distance) C4'-P energy: -44.905 bonds (distance) P-C4' energy: -46.915 flat angles C4'-P-C4' energy: -51.088 flat angles P-C4'-P energy: -39.267 tors. eta vs tors. theta energy: -76.266 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: 3 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -730.899020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.899020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.899020 (E_RNA) where: Base-Base interactions energy: -498.646 where: short stacking energy: -191.980 Base-Backbone interact. energy: 1.673 local terms energy: -233.926080 where: bonds (distance) C4'-P energy: -44.226 bonds (distance) P-C4' energy: -47.700 flat angles C4'-P-C4' energy: -54.526 flat angles P-C4'-P energy: -34.622 tors. eta vs tors. theta energy: -52.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -611.210384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.210384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.210384 (E_RNA) where: Base-Base interactions energy: -382.136 where: short stacking energy: -186.223 Base-Backbone interact. energy: -2.254 local terms energy: -226.819976 where: bonds (distance) C4'-P energy: -43.381 bonds (distance) P-C4' energy: -41.812 flat angles C4'-P-C4' energy: -45.793 flat angles P-C4'-P energy: -40.219 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: 5, replica: 8 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -642.851061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.851061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.851061 (E_RNA) where: Base-Base interactions energy: -400.007 where: short stacking energy: -200.426 Base-Backbone interact. energy: -0.853 local terms energy: -241.990741 where: bonds (distance) C4'-P energy: -48.835 bonds (distance) P-C4' energy: -39.903 flat angles C4'-P-C4' energy: -56.659 flat angles P-C4'-P energy: -40.386 tors. eta vs tors. theta energy: -56.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -492.548856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.548856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.548856 (E_RNA) where: Base-Base interactions energy: -297.402 where: short stacking energy: -151.005 Base-Backbone interact. energy: -0.564 local terms energy: -194.583373 where: bonds (distance) C4'-P energy: -48.771 bonds (distance) P-C4' energy: -43.536 flat angles C4'-P-C4' energy: -45.534 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -34.132 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: 4 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -544.914555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.914555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.914555 (E_RNA) where: Base-Base interactions energy: -361.495 where: short stacking energy: -150.487 Base-Backbone interact. energy: 0.007 local terms energy: -183.427146 where: bonds (distance) C4'-P energy: -41.480 bonds (distance) P-C4' energy: -33.696 flat angles C4'-P-C4' energy: -50.718 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -31.991 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: 9 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -340.390806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.390806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.390806 (E_RNA) where: Base-Base interactions energy: -180.296 where: short stacking energy: -111.707 Base-Backbone interact. energy: -0.444 local terms energy: -159.650771 where: bonds (distance) C4'-P energy: -39.614 bonds (distance) P-C4' energy: -37.343 flat angles C4'-P-C4' energy: -36.136 flat angles P-C4'-P energy: -28.717 tors. eta vs tors. theta energy: -17.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -220.333338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.333338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.333338 (E_RNA) where: Base-Base interactions energy: -93.472 where: short stacking energy: -79.448 Base-Backbone interact. energy: -0.797 local terms energy: -126.064387 where: bonds (distance) C4'-P energy: -36.441 bonds (distance) P-C4' energy: -33.925 flat angles C4'-P-C4' energy: -42.893 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: 5.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -216.001062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.001062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.001062 (E_RNA) where: Base-Base interactions energy: -66.185 where: short stacking energy: -64.857 Base-Backbone interact. energy: -0.762 local terms energy: -149.054295 where: bonds (distance) C4'-P energy: -41.425 bonds (distance) P-C4' energy: -48.448 flat angles C4'-P-C4' energy: -35.826 flat angles P-C4'-P energy: -30.716 tors. eta vs tors. theta energy: 7.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -811.029119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.029119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.029119 (E_RNA) where: Base-Base interactions energy: -541.689 where: short stacking energy: -252.251 Base-Backbone interact. energy: -0.160 local terms energy: -269.179777 where: bonds (distance) C4'-P energy: -46.052 bonds (distance) P-C4' energy: -45.289 flat angles C4'-P-C4' energy: -58.802 flat angles P-C4'-P energy: -39.620 tors. eta vs tors. theta energy: -79.417 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: 7 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -774.628417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.628417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.628417 (E_RNA) where: Base-Base interactions energy: -512.444 where: short stacking energy: -255.170 Base-Backbone interact. energy: -1.001 local terms energy: -261.183642 where: bonds (distance) C4'-P energy: -47.767 bonds (distance) P-C4' energy: -55.125 flat angles C4'-P-C4' energy: -55.427 flat angles P-C4'-P energy: -27.175 tors. eta vs tors. theta energy: -75.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -730.414050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.414050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.414050 (E_RNA) where: Base-Base interactions energy: -509.045 where: short stacking energy: -198.063 Base-Backbone interact. energy: 1.393 local terms energy: -222.762029 where: bonds (distance) C4'-P energy: -41.806 bonds (distance) P-C4' energy: -48.442 flat angles C4'-P-C4' energy: -50.044 flat angles P-C4'-P energy: -32.002 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: 4, replica: 8 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -618.782510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.782510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.782510 (E_RNA) where: Base-Base interactions energy: -404.617 where: short stacking energy: -196.464 Base-Backbone interact. energy: -0.013 local terms energy: -214.151788 where: bonds (distance) C4'-P energy: -42.355 bonds (distance) P-C4' energy: -38.418 flat angles C4'-P-C4' energy: -51.239 flat angles P-C4'-P energy: -35.420 tors. eta vs tors. theta energy: -46.720 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: 6 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -593.800615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.800615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.800615 (E_RNA) where: Base-Base interactions energy: -365.188 where: short stacking energy: -191.371 Base-Backbone interact. energy: -0.983 local terms energy: -227.629786 where: bonds (distance) C4'-P energy: -50.568 bonds (distance) P-C4' energy: -43.693 flat angles C4'-P-C4' energy: -51.421 flat angles P-C4'-P energy: -28.355 tors. eta vs tors. theta energy: -53.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -505.518199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.518199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.518199 (E_RNA) where: Base-Base interactions energy: -309.908 where: short stacking energy: -156.643 Base-Backbone interact. energy: -0.587 local terms energy: -195.022779 where: bonds (distance) C4'-P energy: -48.148 bonds (distance) P-C4' energy: -46.155 flat angles C4'-P-C4' energy: -45.877 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -34.836 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: 4 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -507.648365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.648365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.648365 (E_RNA) where: Base-Base interactions energy: -320.546 where: short stacking energy: -158.167 Base-Backbone interact. energy: -0.012 local terms energy: -187.090040 where: bonds (distance) C4'-P energy: -44.145 bonds (distance) P-C4' energy: -36.647 flat angles C4'-P-C4' energy: -45.460 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -34.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -320.519763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.519763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.519763 (E_RNA) where: Base-Base interactions energy: -144.923 where: short stacking energy: -81.374 Base-Backbone interact. energy: -0.056 local terms energy: -175.540911 where: bonds (distance) C4'-P energy: -56.791 bonds (distance) P-C4' energy: -42.131 flat angles C4'-P-C4' energy: -39.996 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -10.193 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: 2 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -201.357813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.357813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.357813 (E_RNA) where: Base-Base interactions energy: -88.972 where: short stacking energy: -63.156 Base-Backbone interact. energy: 2.353 local terms energy: -114.738107 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -32.550 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: 4.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -221.108312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.108312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.108312 (E_RNA) where: Base-Base interactions energy: -94.626 where: short stacking energy: -62.547 Base-Backbone interact. energy: -0.665 local terms energy: -125.816723 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -44.188 flat angles C4'-P-C4' energy: -36.768 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: 9.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -790.794986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.794986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.794986 (E_RNA) where: Base-Base interactions energy: -508.245 where: short stacking energy: -260.050 Base-Backbone interact. energy: -0.462 local terms energy: -282.087325 where: bonds (distance) C4'-P energy: -48.221 bonds (distance) P-C4' energy: -54.561 flat angles C4'-P-C4' energy: -59.727 flat angles P-C4'-P energy: -38.853 tors. eta vs tors. theta energy: -80.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -786.426248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.426248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.426248 (E_RNA) where: Base-Base interactions energy: -518.407 where: short stacking energy: -239.183 Base-Backbone interact. energy: 0.226 local terms energy: -268.244612 where: bonds (distance) C4'-P energy: -44.506 bonds (distance) P-C4' energy: -47.661 flat angles C4'-P-C4' energy: -60.282 flat angles P-C4'-P energy: -42.553 tors. eta vs tors. theta energy: -73.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -748.943683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.943683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.943683 (E_RNA) where: Base-Base interactions energy: -496.613 where: short stacking energy: -205.207 Base-Backbone interact. energy: -2.022 local terms energy: -250.308736 where: bonds (distance) C4'-P energy: -49.762 bonds (distance) P-C4' energy: -51.570 flat angles C4'-P-C4' energy: -56.711 flat angles P-C4'-P energy: -34.618 tors. eta vs tors. theta energy: -57.648 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: 4, replica: 8 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -652.584889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.584889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.584889 (E_RNA) where: Base-Base interactions energy: -418.153 where: short stacking energy: -209.781 Base-Backbone interact. energy: -1.028 local terms energy: -233.403300 where: bonds (distance) C4'-P energy: -38.361 bonds (distance) P-C4' energy: -40.785 flat angles C4'-P-C4' energy: -56.307 flat angles P-C4'-P energy: -37.992 tors. eta vs tors. theta energy: -59.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -592.716675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.716675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.716675 (E_RNA) where: Base-Base interactions energy: -383.320 where: short stacking energy: -202.782 Base-Backbone interact. energy: 2.187 local terms energy: -211.583281 where: bonds (distance) C4'-P energy: -36.574 bonds (distance) P-C4' energy: -43.844 flat angles C4'-P-C4' energy: -50.375 flat angles P-C4'-P energy: -32.119 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: 6, replica: 1 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -491.787556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.787556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.787556 (E_RNA) where: Base-Base interactions energy: -295.020 where: short stacking energy: -146.968 Base-Backbone interact. energy: -0.659 local terms energy: -196.108251 where: bonds (distance) C4'-P energy: -46.357 bonds (distance) P-C4' energy: -42.144 flat angles C4'-P-C4' energy: -38.066 flat angles P-C4'-P energy: -31.188 tors. eta vs tors. theta energy: -38.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -501.837731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.837731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.837731 (E_RNA) where: Base-Base interactions energy: -318.928 where: short stacking energy: -150.567 Base-Backbone interact. energy: 2.973 local terms energy: -185.882373 where: bonds (distance) C4'-P energy: -39.855 bonds (distance) P-C4' energy: -49.286 flat angles C4'-P-C4' energy: -38.730 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -32.443 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: 9 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -295.638130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.638130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.638130 (E_RNA) where: Base-Base interactions energy: -135.436 where: short stacking energy: -75.564 Base-Backbone interact. energy: -0.343 local terms energy: -159.858534 where: bonds (distance) C4'-P energy: -50.506 bonds (distance) P-C4' energy: -39.914 flat angles C4'-P-C4' energy: -38.557 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -3.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -235.795712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.795712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.795712 (E_RNA) where: Base-Base interactions energy: -92.689 where: short stacking energy: -84.037 Base-Backbone interact. energy: -0.496 local terms energy: -142.610228 where: bonds (distance) C4'-P energy: -39.935 bonds (distance) P-C4' energy: -45.466 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -3.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -213.278442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.278442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.278442 (E_RNA) where: Base-Base interactions energy: -64.787 where: short stacking energy: -57.913 Base-Backbone interact. energy: 0.748 local terms energy: -149.239428 where: bonds (distance) C4'-P energy: -47.113 bonds (distance) P-C4' energy: -45.037 flat angles C4'-P-C4' energy: -45.021 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: 10.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -798.855194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.855194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.855194 (E_RNA) where: Base-Base interactions energy: -528.055 where: short stacking energy: -251.450 Base-Backbone interact. energy: -0.790 local terms energy: -270.010173 where: bonds (distance) C4'-P energy: -52.817 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -55.154 flat angles P-C4'-P energy: -39.202 tors. eta vs tors. theta energy: -75.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -764.079645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.079645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.079645 (E_RNA) where: Base-Base interactions energy: -508.261 where: short stacking energy: -238.676 Base-Backbone interact. energy: -0.816 local terms energy: -255.002541 where: bonds (distance) C4'-P energy: -45.365 bonds (distance) P-C4' energy: -47.701 flat angles C4'-P-C4' energy: -54.552 flat angles P-C4'-P energy: -34.799 tors. eta vs tors. theta energy: -72.585 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: 3, replica: 3 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -736.588354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.588354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.588354 (E_RNA) where: Base-Base interactions energy: -508.618 where: short stacking energy: -197.557 Base-Backbone interact. energy: 5.756 local terms energy: -233.726262 where: bonds (distance) C4'-P energy: -47.168 bonds (distance) P-C4' energy: -48.647 flat angles C4'-P-C4' energy: -50.399 flat angles P-C4'-P energy: -33.602 tors. eta vs tors. theta energy: -53.911 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: 245 Temperature: 1.050000 Total energy: -648.585200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.585200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.585200 (E_RNA) where: Base-Base interactions energy: -407.099 where: short stacking energy: -208.878 Base-Backbone interact. energy: 0.360 local terms energy: -241.845418 where: bonds (distance) C4'-P energy: -43.169 bonds (distance) P-C4' energy: -52.960 flat angles C4'-P-C4' energy: -50.928 flat angles P-C4'-P energy: -37.200 tors. eta vs tors. theta energy: -57.588 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: 5, replica: 6 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -560.980574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.980574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.980574 (E_RNA) where: Base-Base interactions energy: -347.194 where: short stacking energy: -184.907 Base-Backbone interact. energy: -0.892 local terms energy: -212.894057 where: bonds (distance) C4'-P energy: -39.910 bonds (distance) P-C4' energy: -44.360 flat angles C4'-P-C4' energy: -49.808 flat angles P-C4'-P energy: -33.013 tors. eta vs tors. theta energy: -45.803 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: 6, replica: 4 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -557.328229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.328229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.328229 (E_RNA) where: Base-Base interactions energy: -344.179 where: short stacking energy: -157.331 Base-Backbone interact. energy: -0.303 local terms energy: -212.846318 where: bonds (distance) C4'-P energy: -33.983 bonds (distance) P-C4' energy: -56.608 flat angles C4'-P-C4' energy: -45.424 flat angles P-C4'-P energy: -33.699 tors. eta vs tors. theta energy: -43.133 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: 1 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -464.303917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.303917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.303917 (E_RNA) where: Base-Base interactions energy: -266.394 where: short stacking energy: -131.426 Base-Backbone interact. energy: -1.067 local terms energy: -196.843501 where: bonds (distance) C4'-P energy: -41.811 bonds (distance) P-C4' energy: -54.291 flat angles C4'-P-C4' energy: -42.381 flat angles P-C4'-P energy: -28.962 tors. eta vs tors. theta energy: -29.399 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: 8, replica: 9 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -317.380960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.380960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.380960 (E_RNA) where: Base-Base interactions energy: -152.231 where: short stacking energy: -110.626 Base-Backbone interact. energy: -1.416 local terms energy: -163.733856 where: bonds (distance) C4'-P energy: -42.856 bonds (distance) P-C4' energy: -48.806 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -13.927 tors. eta vs tors. theta energy: -25.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -221.764932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.764932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.764932 (E_RNA) where: Base-Base interactions energy: -80.788 where: short stacking energy: -67.041 Base-Backbone interact. energy: 3.906 local terms energy: -144.882588 where: bonds (distance) C4'-P energy: -41.498 bonds (distance) P-C4' energy: -35.074 flat angles C4'-P-C4' energy: -47.791 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: 1.315 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: 2 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -222.645478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.645478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.645478 (E_RNA) where: Base-Base interactions energy: -71.094 where: short stacking energy: -57.402 Base-Backbone interact. energy: -0.987 local terms energy: -150.563968 where: bonds (distance) C4'-P energy: -46.438 bonds (distance) P-C4' energy: -48.770 flat angles C4'-P-C4' energy: -42.060 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: 11.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -791.473119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.473119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.473119 (E_RNA) where: Base-Base interactions energy: -524.374 where: short stacking energy: -250.809 Base-Backbone interact. energy: -0.276 local terms energy: -266.823750 where: bonds (distance) C4'-P energy: -47.425 bonds (distance) P-C4' energy: -49.320 flat angles C4'-P-C4' energy: -58.969 flat angles P-C4'-P energy: -31.636 tors. eta vs tors. theta energy: -79.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -768.770230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.770230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.770230 (E_RNA) where: Base-Base interactions energy: -509.161 where: short stacking energy: -247.687 Base-Backbone interact. energy: 2.347 local terms energy: -261.956848 where: bonds (distance) C4'-P energy: -52.097 bonds (distance) P-C4' energy: -52.356 flat angles C4'-P-C4' energy: -57.875 flat angles P-C4'-P energy: -31.502 tors. eta vs tors. theta energy: -68.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -743.255930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.255930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.255930 (E_RNA) where: Base-Base interactions energy: -509.976 where: short stacking energy: -219.000 Base-Backbone interact. energy: 2.167 local terms energy: -235.446423 where: bonds (distance) C4'-P energy: -36.774 bonds (distance) P-C4' energy: -50.405 flat angles C4'-P-C4' energy: -56.457 flat angles P-C4'-P energy: -31.433 tors. eta vs tors. theta energy: -60.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -615.570360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.570360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.570360 (E_RNA) where: Base-Base interactions energy: -389.879 where: short stacking energy: -172.029 Base-Backbone interact. energy: -0.448 local terms energy: -225.243354 where: bonds (distance) C4'-P energy: -44.961 bonds (distance) P-C4' energy: -46.865 flat angles C4'-P-C4' energy: -55.921 flat angles P-C4'-P energy: -30.562 tors. eta vs tors. theta energy: -46.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -617.151457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.151457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.151457 (E_RNA) where: Base-Base interactions energy: -404.305 where: short stacking energy: -157.309 Base-Backbone interact. energy: -1.286 local terms energy: -211.560623 where: bonds (distance) C4'-P energy: -44.651 bonds (distance) P-C4' energy: -43.999 flat angles C4'-P-C4' energy: -53.364 flat angles P-C4'-P energy: -34.004 tors. eta vs tors. theta energy: -35.543 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: 6, replica: 6 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -526.621233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.621233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.621233 (E_RNA) where: Base-Base interactions energy: -321.249 where: short stacking energy: -162.195 Base-Backbone interact. energy: -0.503 local terms energy: -204.869069 where: bonds (distance) C4'-P energy: -46.556 bonds (distance) P-C4' energy: -43.016 flat angles C4'-P-C4' energy: -47.814 flat angles P-C4'-P energy: -32.234 tors. eta vs tors. theta energy: -35.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -502.700259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.700259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.700259 (E_RNA) where: Base-Base interactions energy: -290.035 where: short stacking energy: -136.520 Base-Backbone interact. energy: -0.687 local terms energy: -211.977766 where: bonds (distance) C4'-P energy: -44.222 bonds (distance) P-C4' energy: -50.888 flat angles C4'-P-C4' energy: -55.815 flat angles P-C4'-P energy: -28.183 tors. eta vs tors. theta energy: -32.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -310.704531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.704531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.704531 (E_RNA) where: Base-Base interactions energy: -161.041 where: short stacking energy: -109.209 Base-Backbone interact. energy: 0.141 local terms energy: -149.804690 where: bonds (distance) C4'-P energy: -34.977 bonds (distance) P-C4' energy: -46.190 flat angles C4'-P-C4' energy: -40.627 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -9.682 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: 5 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -236.172338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.172338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.172338 (E_RNA) where: Base-Base interactions energy: -86.424 where: short stacking energy: -63.560 Base-Backbone interact. energy: -0.921 local terms energy: -148.826856 where: bonds (distance) C4'-P energy: -44.835 bonds (distance) P-C4' energy: -44.461 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -1.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -202.032154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.032154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.032154 (E_RNA) where: Base-Base interactions energy: -56.961 where: short stacking energy: -53.898 Base-Backbone interact. energy: 1.354 local terms energy: -146.425670 where: bonds (distance) C4'-P energy: -44.007 bonds (distance) P-C4' energy: -48.622 flat angles C4'-P-C4' energy: -39.174 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: 5.094 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: 7 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -809.116408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.116408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.116408 (E_RNA) where: Base-Base interactions energy: -534.487 where: short stacking energy: -260.018 Base-Backbone interact. energy: -0.762 local terms energy: -273.867202 where: bonds (distance) C4'-P energy: -55.790 bonds (distance) P-C4' energy: -46.092 flat angles C4'-P-C4' energy: -56.492 flat angles P-C4'-P energy: -34.059 tors. eta vs tors. theta energy: -81.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -786.642875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.642875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.642875 (E_RNA) where: Base-Base interactions energy: -510.585 where: short stacking energy: -265.435 Base-Backbone interact. energy: -0.730 local terms energy: -275.327705 where: bonds (distance) C4'-P energy: -52.456 bonds (distance) P-C4' energy: -47.139 flat angles C4'-P-C4' energy: -52.754 flat angles P-C4'-P energy: -36.948 tors. eta vs tors. theta energy: -86.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -743.064410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.064410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.064410 (E_RNA) where: Base-Base interactions energy: -520.511 where: short stacking energy: -207.513 Base-Backbone interact. energy: 4.156 local terms energy: -226.709310 where: bonds (distance) C4'-P energy: -46.102 bonds (distance) P-C4' energy: -52.080 flat angles C4'-P-C4' energy: -49.463 flat angles P-C4'-P energy: -29.709 tors. eta vs tors. theta energy: -49.355 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: 8 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -642.823214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.823214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.823214 (E_RNA) where: Base-Base interactions energy: -420.871 where: short stacking energy: -198.952 Base-Backbone interact. energy: 0.298 local terms energy: -222.249346 where: bonds (distance) C4'-P energy: -43.061 bonds (distance) P-C4' energy: -42.613 flat angles C4'-P-C4' energy: -41.166 flat angles P-C4'-P energy: -40.882 tors. eta vs tors. theta energy: -54.528 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: 4 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -617.854131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.854131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.854131 (E_RNA) where: Base-Base interactions energy: -400.210 where: short stacking energy: -191.915 Base-Backbone interact. energy: -0.248 local terms energy: -217.395209 where: bonds (distance) C4'-P energy: -46.377 bonds (distance) P-C4' energy: -50.323 flat angles C4'-P-C4' energy: -50.840 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -43.337 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: 6, replica: 6 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -528.166797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.166797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.166797 (E_RNA) where: Base-Base interactions energy: -328.478 where: short stacking energy: -179.999 Base-Backbone interact. energy: -0.901 local terms energy: -198.787991 where: bonds (distance) C4'-P energy: -48.116 bonds (distance) P-C4' energy: -46.333 flat angles C4'-P-C4' energy: -39.398 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -46.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -484.230544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.230544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.230544 (E_RNA) where: Base-Base interactions energy: -287.325 where: short stacking energy: -139.090 Base-Backbone interact. energy: -0.989 local terms energy: -195.917309 where: bonds (distance) C4'-P energy: -48.742 bonds (distance) P-C4' energy: -50.473 flat angles C4'-P-C4' energy: -45.452 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -24.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -319.899913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.899913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.899913 (E_RNA) where: Base-Base interactions energy: -162.755 where: short stacking energy: -95.518 Base-Backbone interact. energy: 3.161 local terms energy: -160.305735 where: bonds (distance) C4'-P energy: -47.061 bonds (distance) P-C4' energy: -42.359 flat angles C4'-P-C4' energy: -36.614 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -11.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -235.616928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.616928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.616928 (E_RNA) where: Base-Base interactions energy: -86.014 where: short stacking energy: -71.869 Base-Backbone interact. energy: -0.235 local terms energy: -149.367666 where: bonds (distance) C4'-P energy: -34.119 bonds (distance) P-C4' energy: -46.847 flat angles C4'-P-C4' energy: -40.219 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -1.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -213.812573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.812573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.812573 (E_RNA) where: Base-Base interactions energy: -68.995 where: short stacking energy: -52.340 Base-Backbone interact. energy: -1.243 local terms energy: -143.574093 where: bonds (distance) C4'-P energy: -40.884 bonds (distance) P-C4' energy: -47.115 flat angles C4'-P-C4' energy: -39.476 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: 10.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -792.328946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.328946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.328946 (E_RNA) where: Base-Base interactions energy: -542.601 where: short stacking energy: -250.202 Base-Backbone interact. energy: -0.154 local terms energy: -249.573733 where: bonds (distance) C4'-P energy: -47.983 bonds (distance) P-C4' energy: -46.705 flat angles C4'-P-C4' energy: -53.775 flat angles P-C4'-P energy: -30.709 tors. eta vs tors. theta energy: -70.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -759.388538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.388538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.388538 (E_RNA) where: Base-Base interactions energy: -511.505 where: short stacking energy: -248.602 Base-Backbone interact. energy: -0.673 local terms energy: -247.211350 where: bonds (distance) C4'-P energy: -38.738 bonds (distance) P-C4' energy: -45.961 flat angles C4'-P-C4' energy: -52.574 flat angles P-C4'-P energy: -36.775 tors. eta vs tors. theta energy: -73.162 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: 3 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -759.004152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.004152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.004152 (E_RNA) where: Base-Base interactions energy: -527.345 where: short stacking energy: -227.427 Base-Backbone interact. energy: -1.302 local terms energy: -230.357198 where: bonds (distance) C4'-P energy: -51.388 bonds (distance) P-C4' energy: -41.434 flat angles C4'-P-C4' energy: -45.651 flat angles P-C4'-P energy: -31.699 tors. eta vs tors. theta energy: -60.186 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: 248 Temperature: 1.050000 Total energy: -641.171363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.171363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.171363 (E_RNA) where: Base-Base interactions energy: -405.285 where: short stacking energy: -206.067 Base-Backbone interact. energy: -0.276 local terms energy: -235.610354 where: bonds (distance) C4'-P energy: -49.677 bonds (distance) P-C4' energy: -47.172 flat angles C4'-P-C4' energy: -49.972 flat angles P-C4'-P energy: -33.042 tors. eta vs tors. theta energy: -55.747 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: 4 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -573.887487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.887487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.887487 (E_RNA) where: Base-Base interactions energy: -366.347 where: short stacking energy: -176.746 Base-Backbone interact. energy: -0.783 local terms energy: -206.757361 where: bonds (distance) C4'-P energy: -48.748 bonds (distance) P-C4' energy: -38.729 flat angles C4'-P-C4' energy: -47.607 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -505.760835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.760835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.760835 (E_RNA) where: Base-Base interactions energy: -314.667 where: short stacking energy: -159.453 Base-Backbone interact. energy: 0.410 local terms energy: -191.504767 where: bonds (distance) C4'-P energy: -37.194 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -55.064 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -45.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -503.685469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.685469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.685469 (E_RNA) where: Base-Base interactions energy: -301.749 where: short stacking energy: -152.356 Base-Backbone interact. energy: -0.533 local terms energy: -201.404038 where: bonds (distance) C4'-P energy: -48.025 bonds (distance) P-C4' energy: -42.066 flat angles C4'-P-C4' energy: -47.646 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -37.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -307.896588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.896588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.896588 (E_RNA) where: Base-Base interactions energy: -149.281 where: short stacking energy: -104.048 Base-Backbone interact. energy: -0.878 local terms energy: -157.737871 where: bonds (distance) C4'-P energy: -44.530 bonds (distance) P-C4' energy: -46.461 flat angles C4'-P-C4' energy: -41.931 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -8.223 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: 5 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -225.506516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.506516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.506516 (E_RNA) where: Base-Base interactions energy: -70.653 where: short stacking energy: -68.459 Base-Backbone interact. energy: -1.480 local terms energy: -153.373582 where: bonds (distance) C4'-P energy: -36.103 bonds (distance) P-C4' energy: -44.775 flat angles C4'-P-C4' energy: -38.697 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -8.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -205.376581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.376581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.376581 (E_RNA) where: Base-Base interactions energy: -67.815 where: short stacking energy: -59.754 Base-Backbone interact. energy: 3.484 local terms energy: -141.045358 where: bonds (distance) C4'-P energy: -40.931 bonds (distance) P-C4' energy: -43.797 flat angles C4'-P-C4' energy: -40.916 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: 6.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -775.815724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.815724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.815724 (E_RNA) where: Base-Base interactions energy: -529.287 where: short stacking energy: -247.940 Base-Backbone interact. energy: -0.436 local terms energy: -246.092976 where: bonds (distance) C4'-P energy: -46.289 bonds (distance) P-C4' energy: -38.804 flat angles C4'-P-C4' energy: -54.336 flat angles P-C4'-P energy: -32.226 tors. eta vs tors. theta energy: -74.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -750.618867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.618867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.618867 (E_RNA) where: Base-Base interactions energy: -496.400 where: short stacking energy: -246.531 Base-Backbone interact. energy: -1.142 local terms energy: -253.076339 where: bonds (distance) C4'-P energy: -38.631 bonds (distance) P-C4' energy: -49.439 flat angles C4'-P-C4' energy: -50.766 flat angles P-C4'-P energy: -38.219 tors. eta vs tors. theta energy: -76.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -738.596897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.596897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.596897 (E_RNA) where: Base-Base interactions energy: -514.812 where: short stacking energy: -213.460 Base-Backbone interact. energy: -2.305 local terms energy: -221.479865 where: bonds (distance) C4'-P energy: -45.523 bonds (distance) P-C4' energy: -52.705 flat angles C4'-P-C4' energy: -43.024 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -56.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -643.779254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.779254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.779254 (E_RNA) where: Base-Base interactions energy: -417.298 where: short stacking energy: -195.736 Base-Backbone interact. energy: -0.400 local terms energy: -226.082112 where: bonds (distance) C4'-P energy: -39.063 bonds (distance) P-C4' energy: -47.290 flat angles C4'-P-C4' energy: -48.671 flat angles P-C4'-P energy: -34.693 tors. eta vs tors. theta energy: -56.365 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: 5, replica: 4 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -636.773481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.773481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.773481 (E_RNA) where: Base-Base interactions energy: -405.691 where: short stacking energy: -199.432 Base-Backbone interact. energy: -0.194 local terms energy: -230.888229 where: bonds (distance) C4'-P energy: -45.315 bonds (distance) P-C4' energy: -46.616 flat angles C4'-P-C4' energy: -52.227 flat angles P-C4'-P energy: -27.967 tors. eta vs tors. theta energy: -58.762 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: 1 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -490.893632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.893632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.893632 (E_RNA) where: Base-Base interactions energy: -297.233 where: short stacking energy: -151.471 Base-Backbone interact. energy: -1.421 local terms energy: -192.239340 where: bonds (distance) C4'-P energy: -49.073 bonds (distance) P-C4' energy: -41.552 flat angles C4'-P-C4' energy: -45.438 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -32.578 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: 6 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -467.906796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.906796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.906796 (E_RNA) where: Base-Base interactions energy: -295.302 where: short stacking energy: -146.138 Base-Backbone interact. energy: -0.666 local terms energy: -171.938357 where: bonds (distance) C4'-P energy: -41.216 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -48.814 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -25.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -318.226398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.226398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.226398 (E_RNA) where: Base-Base interactions energy: -151.351 where: short stacking energy: -104.877 Base-Backbone interact. energy: 0.167 local terms energy: -167.041994 where: bonds (distance) C4'-P energy: -42.859 bonds (distance) P-C4' energy: -47.675 flat angles C4'-P-C4' energy: -45.819 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -9.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -225.330646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.330646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.330646 (E_RNA) where: Base-Base interactions energy: -81.339 where: short stacking energy: -74.646 Base-Backbone interact. energy: 0.108 local terms energy: -144.099601 where: bonds (distance) C4'-P energy: -37.156 bonds (distance) P-C4' energy: -42.359 flat angles C4'-P-C4' energy: -44.890 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -0.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -219.309871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.309871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.309871 (E_RNA) where: Base-Base interactions energy: -79.532 where: short stacking energy: -65.538 Base-Backbone interact. energy: 0.254 local terms energy: -140.031413 where: bonds (distance) C4'-P energy: -32.680 bonds (distance) P-C4' energy: -33.769 flat angles C4'-P-C4' energy: -41.205 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -6.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -777.994556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.994556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.994556 (E_RNA) where: Base-Base interactions energy: -504.634 where: short stacking energy: -241.238 Base-Backbone interact. energy: 0.821 local terms energy: -274.181304 where: bonds (distance) C4'-P energy: -55.413 bonds (distance) P-C4' energy: -50.908 flat angles C4'-P-C4' energy: -55.632 flat angles P-C4'-P energy: -40.028 tors. eta vs tors. theta energy: -72.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -756.408557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.408557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.408557 (E_RNA) where: Base-Base interactions energy: -490.813 where: short stacking energy: -230.675 Base-Backbone interact. energy: -0.790 local terms energy: -264.805372 where: bonds (distance) C4'-P energy: -47.478 bonds (distance) P-C4' energy: -46.845 flat angles C4'-P-C4' energy: -60.978 flat angles P-C4'-P energy: -37.240 tors. eta vs tors. theta energy: -72.264 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: 3 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -754.729881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.729881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.729881 (E_RNA) where: Base-Base interactions energy: -521.998 where: short stacking energy: -217.750 Base-Backbone interact. energy: -0.223 local terms energy: -232.508948 where: bonds (distance) C4'-P energy: -42.938 bonds (distance) P-C4' energy: -50.334 flat angles C4'-P-C4' energy: -54.922 flat angles P-C4'-P energy: -36.462 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: 8 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -642.870567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.870567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.870567 (E_RNA) where: Base-Base interactions energy: -419.576 where: short stacking energy: -201.888 Base-Backbone interact. energy: -0.476 local terms energy: -222.818515 where: bonds (distance) C4'-P energy: -45.375 bonds (distance) P-C4' energy: -43.593 flat angles C4'-P-C4' energy: -51.385 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -56.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -648.335629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.335629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.335629 (E_RNA) where: Base-Base interactions energy: -420.154 where: short stacking energy: -190.787 Base-Backbone interact. energy: -0.437 local terms energy: -227.745157 where: bonds (distance) C4'-P energy: -40.974 bonds (distance) P-C4' energy: -51.119 flat angles C4'-P-C4' energy: -55.532 flat angles P-C4'-P energy: -29.098 tors. eta vs tors. theta energy: -51.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -497.872469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.872469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.872469 (E_RNA) where: Base-Base interactions energy: -307.517 where: short stacking energy: -159.422 Base-Backbone interact. energy: 0.737 local terms energy: -191.092261 where: bonds (distance) C4'-P energy: -46.989 bonds (distance) P-C4' energy: -39.911 flat angles C4'-P-C4' energy: -49.182 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -31.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -448.980663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.980663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.980663 (E_RNA) where: Base-Base interactions energy: -270.141 where: short stacking energy: -126.223 Base-Backbone interact. energy: -1.480 local terms energy: -177.359395 where: bonds (distance) C4'-P energy: -39.037 bonds (distance) P-C4' energy: -45.417 flat angles C4'-P-C4' energy: -43.232 flat angles P-C4'-P energy: -28.865 tors. eta vs tors. theta energy: -20.809 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: 9 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -328.386964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.386964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.386964 (E_RNA) where: Base-Base interactions energy: -167.399 where: short stacking energy: -114.329 Base-Backbone interact. energy: -0.472 local terms energy: -160.515805 where: bonds (distance) C4'-P energy: -44.437 bonds (distance) P-C4' energy: -47.817 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -18.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -237.859526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.859526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.859526 (E_RNA) where: Base-Base interactions energy: -90.043 where: short stacking energy: -80.116 Base-Backbone interact. energy: 0.043 local terms energy: -147.859722 where: bonds (distance) C4'-P energy: -45.367 bonds (distance) P-C4' energy: -45.453 flat angles C4'-P-C4' energy: -40.794 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -1.670 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: 5 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -218.228408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.228408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.228408 (E_RNA) where: Base-Base interactions energy: -71.121 where: short stacking energy: -54.203 Base-Backbone interact. energy: -1.283 local terms energy: -145.824432 where: bonds (distance) C4'-P energy: -39.543 bonds (distance) P-C4' energy: -45.304 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -28.735 tors. eta vs tors. theta energy: 0.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -779.868704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.868704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.868704 (E_RNA) where: Base-Base interactions energy: -526.096 where: short stacking energy: -241.757 Base-Backbone interact. energy: -0.135 local terms energy: -253.637899 where: bonds (distance) C4'-P energy: -44.824 bonds (distance) P-C4' energy: -50.118 flat angles C4'-P-C4' energy: -53.331 flat angles P-C4'-P energy: -30.542 tors. eta vs tors. theta energy: -74.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -751.938750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.938750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.938750 (E_RNA) where: Base-Base interactions energy: -502.403 where: short stacking energy: -230.748 Base-Backbone interact. energy: 0.305 local terms energy: -249.840979 where: bonds (distance) C4'-P energy: -53.267 bonds (distance) P-C4' energy: -48.813 flat angles C4'-P-C4' energy: -50.518 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -70.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -757.231620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.231620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.231620 (E_RNA) where: Base-Base interactions energy: -514.202 where: short stacking energy: -214.353 Base-Backbone interact. energy: -1.310 local terms energy: -241.719475 where: bonds (distance) C4'-P energy: -52.418 bonds (distance) P-C4' energy: -49.071 flat angles C4'-P-C4' energy: -53.686 flat angles P-C4'-P energy: -36.647 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: 4, replica: 4 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -629.418976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.418976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.418976 (E_RNA) where: Base-Base interactions energy: -408.394 where: short stacking energy: -185.140 Base-Backbone interact. energy: -0.929 local terms energy: -220.096165 where: bonds (distance) C4'-P energy: -34.619 bonds (distance) P-C4' energy: -51.375 flat angles C4'-P-C4' energy: -44.972 flat angles P-C4'-P energy: -33.166 tors. eta vs tors. theta energy: -55.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -609.701903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.701903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.701903 (E_RNA) where: Base-Base interactions energy: -393.262 where: short stacking energy: -192.035 Base-Backbone interact. energy: -1.330 local terms energy: -215.109847 where: bonds (distance) C4'-P energy: -44.688 bonds (distance) P-C4' energy: -43.116 flat angles C4'-P-C4' energy: -56.035 flat angles P-C4'-P energy: -27.493 tors. eta vs tors. theta energy: -43.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -478.261769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.261769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.261769 (E_RNA) where: Base-Base interactions energy: -276.200 where: short stacking energy: -142.447 Base-Backbone interact. energy: -0.629 local terms energy: -201.432519 where: bonds (distance) C4'-P energy: -41.581 bonds (distance) P-C4' energy: -46.975 flat angles C4'-P-C4' energy: -45.380 flat angles P-C4'-P energy: -33.578 tors. eta vs tors. theta energy: -33.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -464.372684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.372684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.372684 (E_RNA) where: Base-Base interactions energy: -301.934 where: short stacking energy: -149.396 Base-Backbone interact. energy: 2.271 local terms energy: -164.710246 where: bonds (distance) C4'-P energy: -32.694 bonds (distance) P-C4' energy: -37.208 flat angles C4'-P-C4' energy: -42.642 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -34.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -304.788529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.788529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.788529 (E_RNA) where: Base-Base interactions energy: -147.167 where: short stacking energy: -89.514 Base-Backbone interact. energy: -0.037 local terms energy: -157.584242 where: bonds (distance) C4'-P energy: -43.402 bonds (distance) P-C4' energy: -44.290 flat angles C4'-P-C4' energy: -38.115 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -12.587 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: 9, replica: 2 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -235.971166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.971166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.971166 (E_RNA) where: Base-Base interactions energy: -92.019 where: short stacking energy: -71.094 Base-Backbone interact. energy: -1.775 local terms energy: -142.177077 where: bonds (distance) C4'-P energy: -36.934 bonds (distance) P-C4' energy: -42.310 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -0.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -244.190444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.190444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.190444 (E_RNA) where: Base-Base interactions energy: -130.804 where: short stacking energy: -66.812 Base-Backbone interact. energy: -0.849 local terms energy: -112.537710 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -36.383 flat angles C4'-P-C4' energy: -35.164 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: 10.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -792.145385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.145385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.145385 (E_RNA) where: Base-Base interactions energy: -529.485 where: short stacking energy: -245.352 Base-Backbone interact. energy: 0.234 local terms energy: -262.894208 where: bonds (distance) C4'-P energy: -44.229 bonds (distance) P-C4' energy: -50.617 flat angles C4'-P-C4' energy: -56.668 flat angles P-C4'-P energy: -37.649 tors. eta vs tors. theta energy: -73.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -762.567238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.567238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.567238 (E_RNA) where: Base-Base interactions energy: -495.339 where: short stacking energy: -249.950 Base-Backbone interact. energy: -0.656 local terms energy: -266.572119 where: bonds (distance) C4'-P energy: -50.821 bonds (distance) P-C4' energy: -48.623 flat angles C4'-P-C4' energy: -56.751 flat angles P-C4'-P energy: -34.344 tors. eta vs tors. theta energy: -76.033 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: 3 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -742.654846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.654846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.654846 (E_RNA) where: Base-Base interactions energy: -528.962 where: short stacking energy: -200.637 Base-Backbone interact. energy: -2.169 local terms energy: -211.523337 where: bonds (distance) C4'-P energy: -46.779 bonds (distance) P-C4' energy: -43.777 flat angles C4'-P-C4' energy: -46.125 flat angles P-C4'-P energy: -26.754 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: 4, replica: 4 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -663.027701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.027701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.027701 (E_RNA) where: Base-Base interactions energy: -437.382 where: short stacking energy: -197.804 Base-Backbone interact. energy: 0.556 local terms energy: -226.202519 where: bonds (distance) C4'-P energy: -40.876 bonds (distance) P-C4' energy: -49.319 flat angles C4'-P-C4' energy: -50.074 flat angles P-C4'-P energy: -30.678 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: 5, replica: 8 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -640.446903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.446903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.446903 (E_RNA) where: Base-Base interactions energy: -411.495 where: short stacking energy: -188.651 Base-Backbone interact. energy: -1.038 local terms energy: -227.913553 where: bonds (distance) C4'-P energy: -43.022 bonds (distance) P-C4' energy: -50.662 flat angles C4'-P-C4' energy: -45.630 flat angles P-C4'-P energy: -31.827 tors. eta vs tors. theta energy: -56.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -491.565285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.565285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.565285 (E_RNA) where: Base-Base interactions energy: -314.712 where: short stacking energy: -145.815 Base-Backbone interact. energy: 0.306 local terms energy: -177.159365 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -48.547 flat angles C4'-P-C4' energy: -50.685 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -27.800 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: 6 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -462.638266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.638266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.638266 (E_RNA) where: Base-Base interactions energy: -259.823 where: short stacking energy: -136.061 Base-Backbone interact. energy: -1.689 local terms energy: -201.126870 where: bonds (distance) C4'-P energy: -42.545 bonds (distance) P-C4' energy: -51.991 flat angles C4'-P-C4' energy: -40.575 flat angles P-C4'-P energy: -35.416 tors. eta vs tors. theta energy: -30.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -294.134064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.134064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.134064 (E_RNA) where: Base-Base interactions energy: -132.888 where: short stacking energy: -76.948 Base-Backbone interact. energy: -1.123 local terms energy: -160.122834 where: bonds (distance) C4'-P energy: -46.121 bonds (distance) P-C4' energy: -44.214 flat angles C4'-P-C4' energy: -36.607 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -6.801 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: 9, replica: 5 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -330.261579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.261579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.261579 (E_RNA) where: Base-Base interactions energy: -177.520 where: short stacking energy: -88.128 Base-Backbone interact. energy: 0.961 local terms energy: -153.703134 where: bonds (distance) C4'-P energy: -45.630 bonds (distance) P-C4' energy: -34.320 flat angles C4'-P-C4' energy: -42.024 flat angles P-C4'-P energy: -22.450 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: 10, replica: 2 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -232.758447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.758447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.758447 (E_RNA) where: Base-Base interactions energy: -90.941 where: short stacking energy: -85.747 Base-Backbone interact. energy: 0.118 local terms energy: -141.935220 where: bonds (distance) C4'-P energy: -37.144 bonds (distance) P-C4' energy: -47.864 flat angles C4'-P-C4' energy: -35.838 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: 2.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -783.419079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.419079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.419079 (E_RNA) where: Base-Base interactions energy: -512.770 where: short stacking energy: -244.733 Base-Backbone interact. energy: -0.255 local terms energy: -270.393979 where: bonds (distance) C4'-P energy: -55.329 bonds (distance) P-C4' energy: -52.954 flat angles C4'-P-C4' energy: -51.750 flat angles P-C4'-P energy: -38.609 tors. eta vs tors. theta energy: -71.752 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: 7 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -773.231098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.231098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.231098 (E_RNA) where: Base-Base interactions energy: -495.968 where: short stacking energy: -243.718 Base-Backbone interact. energy: -0.733 local terms energy: -276.529918 where: bonds (distance) C4'-P energy: -51.109 bonds (distance) P-C4' energy: -50.821 flat angles C4'-P-C4' energy: -56.622 flat angles P-C4'-P energy: -37.957 tors. eta vs tors. theta energy: -80.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -743.581315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.581315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.581315 (E_RNA) where: Base-Base interactions energy: -521.048 where: short stacking energy: -204.571 Base-Backbone interact. energy: -2.662 local terms energy: -219.871532 where: bonds (distance) C4'-P energy: -30.711 bonds (distance) P-C4' energy: -44.901 flat angles C4'-P-C4' energy: -63.697 flat angles P-C4'-P energy: -33.182 tors. eta vs tors. theta energy: -47.381 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: 4 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -655.233343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.233343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.233343 (E_RNA) where: Base-Base interactions energy: -438.053 where: short stacking energy: -199.003 Base-Backbone interact. energy: -0.691 local terms energy: -216.489465 where: bonds (distance) C4'-P energy: -36.371 bonds (distance) P-C4' energy: -45.428 flat angles C4'-P-C4' energy: -50.791 flat angles P-C4'-P energy: -32.862 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: 5, replica: 8 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -641.621060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.621060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.621060 (E_RNA) where: Base-Base interactions energy: -406.325 where: short stacking energy: -215.815 Base-Backbone interact. energy: 1.225 local terms energy: -236.520537 where: bonds (distance) C4'-P energy: -48.656 bonds (distance) P-C4' energy: -46.919 flat angles C4'-P-C4' energy: -52.321 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -62.505 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: 253 Temperature: 1.150000 Total energy: -503.229020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.229020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.229020 (E_RNA) where: Base-Base interactions energy: -304.029 where: short stacking energy: -150.927 Base-Backbone interact. energy: -1.434 local terms energy: -197.766484 where: bonds (distance) C4'-P energy: -46.974 bonds (distance) P-C4' energy: -52.294 flat angles C4'-P-C4' energy: -44.153 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -28.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -407.951958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.951958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.951958 (E_RNA) where: Base-Base interactions energy: -231.016 where: short stacking energy: -105.667 Base-Backbone interact. energy: -1.789 local terms energy: -175.146786 where: bonds (distance) C4'-P energy: -43.608 bonds (distance) P-C4' energy: -45.867 flat angles C4'-P-C4' energy: -38.829 flat angles P-C4'-P energy: -31.920 tors. eta vs tors. theta energy: -14.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -371.381091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.381091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.381091 (E_RNA) where: Base-Base interactions energy: -207.993 where: short stacking energy: -108.238 Base-Backbone interact. energy: -2.315 local terms energy: -161.073507 where: bonds (distance) C4'-P energy: -33.478 bonds (distance) P-C4' energy: -43.711 flat angles C4'-P-C4' energy: -41.593 flat angles P-C4'-P energy: -34.514 tors. eta vs tors. theta energy: -7.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -291.540781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.540781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.540781 (E_RNA) where: Base-Base interactions energy: -131.689 where: short stacking energy: -74.647 Base-Backbone interact. energy: -1.076 local terms energy: -158.776044 where: bonds (distance) C4'-P energy: -49.947 bonds (distance) P-C4' energy: -41.063 flat angles C4'-P-C4' energy: -41.875 flat angles P-C4'-P energy: -13.784 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: 10, replica: 2 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -208.564025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.564025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.564025 (E_RNA) where: Base-Base interactions energy: -83.018 where: short stacking energy: -67.498 Base-Backbone interact. energy: 0.290 local terms energy: -125.835854 where: bonds (distance) C4'-P energy: -32.512 bonds (distance) P-C4' energy: -51.604 flat angles C4'-P-C4' energy: -19.875 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -3.717 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: 10 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -790.529485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.529485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.529485 (E_RNA) where: Base-Base interactions energy: -519.867 where: short stacking energy: -259.391 Base-Backbone interact. energy: -0.168 local terms energy: -270.494439 where: bonds (distance) C4'-P energy: -47.781 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -54.366 flat angles P-C4'-P energy: -37.617 tors. eta vs tors. theta energy: -82.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -774.098957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.098957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.098957 (E_RNA) where: Base-Base interactions energy: -506.611 where: short stacking energy: -242.838 Base-Backbone interact. energy: -0.880 local terms energy: -266.607751 where: bonds (distance) C4'-P energy: -47.316 bonds (distance) P-C4' energy: -50.693 flat angles C4'-P-C4' energy: -57.734 flat angles P-C4'-P energy: -38.693 tors. eta vs tors. theta energy: -72.171 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: 3 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -763.249341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.249341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.249341 (E_RNA) where: Base-Base interactions energy: -525.064 where: short stacking energy: -220.183 Base-Backbone interact. energy: -1.179 local terms energy: -237.006207 where: bonds (distance) C4'-P energy: -44.738 bonds (distance) P-C4' energy: -50.915 flat angles C4'-P-C4' energy: -45.816 flat angles P-C4'-P energy: -33.711 tors. eta vs tors. theta energy: -61.826 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: 4 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -661.617421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.617421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.617421 (E_RNA) where: Base-Base interactions energy: -442.318 where: short stacking energy: -201.366 Base-Backbone interact. energy: -0.836 local terms energy: -218.463986 where: bonds (distance) C4'-P energy: -50.600 bonds (distance) P-C4' energy: -43.029 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -36.005 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: 5, replica: 8 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -618.955131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.955131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.955131 (E_RNA) where: Base-Base interactions energy: -392.873 where: short stacking energy: -194.516 Base-Backbone interact. energy: -0.400 local terms energy: -225.681997 where: bonds (distance) C4'-P energy: -48.030 bonds (distance) P-C4' energy: -46.593 flat angles C4'-P-C4' energy: -41.805 flat angles P-C4'-P energy: -29.923 tors. eta vs tors. theta energy: -59.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -513.184854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.184854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.184854 (E_RNA) where: Base-Base interactions energy: -316.439 where: short stacking energy: -149.208 Base-Backbone interact. energy: -0.501 local terms energy: -196.243962 where: bonds (distance) C4'-P energy: -50.414 bonds (distance) P-C4' energy: -34.980 flat angles C4'-P-C4' energy: -41.639 flat angles P-C4'-P energy: -38.984 tors. eta vs tors. theta energy: -30.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -461.921340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.921340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.921340 (E_RNA) where: Base-Base interactions energy: -293.131 where: short stacking energy: -162.988 Base-Backbone interact. energy: 2.404 local terms energy: -171.193977 where: bonds (distance) C4'-P energy: -45.817 bonds (distance) P-C4' energy: -42.218 flat angles C4'-P-C4' energy: -38.640 flat angles P-C4'-P energy: -10.633 tors. eta vs tors. theta energy: -33.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -385.055786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.055786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.055786 (E_RNA) where: Base-Base interactions energy: -225.082 where: short stacking energy: -119.127 Base-Backbone interact. energy: -0.845 local terms energy: -159.128521 where: bonds (distance) C4'-P energy: -41.654 bonds (distance) P-C4' energy: -36.467 flat angles C4'-P-C4' energy: -44.225 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -15.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -289.924963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.924963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.924963 (E_RNA) where: Base-Base interactions energy: -126.563 where: short stacking energy: -81.815 Base-Backbone interact. energy: -1.298 local terms energy: -162.063937 where: bonds (distance) C4'-P energy: -48.716 bonds (distance) P-C4' energy: -47.637 flat angles C4'-P-C4' energy: -34.490 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -7.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -217.139221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.139221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.139221 (E_RNA) where: Base-Base interactions energy: -69.270 where: short stacking energy: -56.680 Base-Backbone interact. energy: -0.279 local terms energy: -147.590555 where: bonds (distance) C4'-P energy: -36.118 bonds (distance) P-C4' energy: -47.085 flat angles C4'-P-C4' energy: -42.067 flat angles P-C4'-P energy: -25.003 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: 10 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -785.522775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.522775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.522775 (E_RNA) where: Base-Base interactions energy: -514.552 where: short stacking energy: -259.056 Base-Backbone interact. energy: -0.509 local terms energy: -270.462239 where: bonds (distance) C4'-P energy: -52.838 bonds (distance) P-C4' energy: -53.019 flat angles C4'-P-C4' energy: -55.287 flat angles P-C4'-P energy: -39.093 tors. eta vs tors. theta energy: -70.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -786.101639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.101639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.101639 (E_RNA) where: Base-Base interactions energy: -547.375 where: short stacking energy: -235.278 Base-Backbone interact. energy: -2.368 local terms energy: -236.358808 where: bonds (distance) C4'-P energy: -46.878 bonds (distance) P-C4' energy: -47.705 flat angles C4'-P-C4' energy: -55.432 flat angles P-C4'-P energy: -29.887 tors. eta vs tors. theta energy: -56.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -738.004129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.004129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.004129 (E_RNA) where: Base-Base interactions energy: -473.427 where: short stacking energy: -209.359 Base-Backbone interact. energy: -0.639 local terms energy: -263.937829 where: bonds (distance) C4'-P energy: -49.842 bonds (distance) P-C4' energy: -53.414 flat angles C4'-P-C4' energy: -53.958 flat angles P-C4'-P energy: -33.805 tors. eta vs tors. theta energy: -72.919 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: 4 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -640.799557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.799557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.799557 (E_RNA) where: Base-Base interactions energy: -420.238 where: short stacking energy: -192.111 Base-Backbone interact. energy: -0.124 local terms energy: -220.438042 where: bonds (distance) C4'-P energy: -39.420 bonds (distance) P-C4' energy: -46.034 flat angles C4'-P-C4' energy: -42.302 flat angles P-C4'-P energy: -38.727 tors. eta vs tors. theta energy: -53.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -645.420258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.420258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.420258 (E_RNA) where: Base-Base interactions energy: -413.157 where: short stacking energy: -196.217 Base-Backbone interact. energy: -0.304 local terms energy: -231.959003 where: bonds (distance) C4'-P energy: -39.724 bonds (distance) P-C4' energy: -50.075 flat angles C4'-P-C4' energy: -44.746 flat angles P-C4'-P energy: -37.246 tors. eta vs tors. theta energy: -60.168 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: 255 Temperature: 1.150000 Total energy: -522.060665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.060665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.060665 (E_RNA) where: Base-Base interactions energy: -327.114 where: short stacking energy: -159.961 Base-Backbone interact. energy: -1.099 local terms energy: -193.846994 where: bonds (distance) C4'-P energy: -37.359 bonds (distance) P-C4' energy: -41.894 flat angles C4'-P-C4' energy: -44.734 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -42.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -428.005385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.005385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.005385 (E_RNA) where: Base-Base interactions energy: -253.108 where: short stacking energy: -133.810 Base-Backbone interact. energy: 2.274 local terms energy: -177.170679 where: bonds (distance) C4'-P energy: -39.041 bonds (distance) P-C4' energy: -34.673 flat angles C4'-P-C4' energy: -39.658 flat angles P-C4'-P energy: -37.771 tors. eta vs tors. theta energy: -26.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -348.749334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.749334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.749334 (E_RNA) where: Base-Base interactions energy: -188.231 where: short stacking energy: -95.095 Base-Backbone interact. energy: -1.038 local terms energy: -159.479802 where: bonds (distance) C4'-P energy: -39.241 bonds (distance) P-C4' energy: -46.959 flat angles C4'-P-C4' energy: -40.127 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -8.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -273.022663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.022663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.022663 (E_RNA) where: Base-Base interactions energy: -138.549 where: short stacking energy: -90.931 Base-Backbone interact. energy: 1.980 local terms energy: -136.453740 where: bonds (distance) C4'-P energy: -33.833 bonds (distance) P-C4' energy: -48.851 flat angles C4'-P-C4' energy: -42.914 flat angles P-C4'-P energy: -7.507 tors. eta vs tors. theta energy: -3.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -238.181591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.181591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.181591 (E_RNA) where: Base-Base interactions energy: -85.425 where: short stacking energy: -68.012 Base-Backbone interact. energy: -0.957 local terms energy: -151.799037 where: bonds (distance) C4'-P energy: -32.598 bonds (distance) P-C4' energy: -46.516 flat angles C4'-P-C4' energy: -41.949 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -3.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -790.813006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.813006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.813006 (E_RNA) where: Base-Base interactions energy: -516.858 where: short stacking energy: -244.262 Base-Backbone interact. energy: -0.144 local terms energy: -273.810087 where: bonds (distance) C4'-P energy: -54.853 bonds (distance) P-C4' energy: -48.005 flat angles C4'-P-C4' energy: -57.044 flat angles P-C4'-P energy: -39.994 tors. eta vs tors. theta energy: -73.914 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: 2, replica: 3 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -783.993546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.993546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.993546 (E_RNA) where: Base-Base interactions energy: -537.970 where: short stacking energy: -228.381 Base-Backbone interact. energy: -2.154 local terms energy: -243.868964 where: bonds (distance) C4'-P energy: -51.077 bonds (distance) P-C4' energy: -49.417 flat angles C4'-P-C4' energy: -53.612 flat angles P-C4'-P energy: -29.576 tors. eta vs tors. theta energy: -60.186 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: 3, replica: 7 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -752.875001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.875001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.875001 (E_RNA) where: Base-Base interactions energy: -510.925 where: short stacking energy: -227.907 Base-Backbone interact. energy: 4.110 local terms energy: -246.060407 where: bonds (distance) C4'-P energy: -41.386 bonds (distance) P-C4' energy: -47.838 flat angles C4'-P-C4' energy: -56.314 flat angles P-C4'-P energy: -36.107 tors. eta vs tors. theta energy: -64.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -662.036240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.036240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.036240 (E_RNA) where: Base-Base interactions energy: -445.390 where: short stacking energy: -196.877 Base-Backbone interact. energy: -2.401 local terms energy: -214.244865 where: bonds (distance) C4'-P energy: -33.446 bonds (distance) P-C4' energy: -50.328 flat angles C4'-P-C4' energy: -48.103 flat angles P-C4'-P energy: -30.297 tors. eta vs tors. theta energy: -52.072 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: 8 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -660.103688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.103688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.103688 (E_RNA) where: Base-Base interactions energy: -428.930 where: short stacking energy: -197.729 Base-Backbone interact. energy: -0.492 local terms energy: -230.682235 where: bonds (distance) C4'-P energy: -36.883 bonds (distance) P-C4' energy: -52.272 flat angles C4'-P-C4' energy: -45.424 flat angles P-C4'-P energy: -32.218 tors. eta vs tors. theta energy: -63.886 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: 6, replica: 1 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -522.862536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.862536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.862536 (E_RNA) where: Base-Base interactions energy: -327.420 where: short stacking energy: -168.467 Base-Backbone interact. energy: -1.341 local terms energy: -194.101858 where: bonds (distance) C4'-P energy: -39.396 bonds (distance) P-C4' energy: -38.927 flat angles C4'-P-C4' energy: -43.302 flat angles P-C4'-P energy: -32.115 tors. eta vs tors. theta energy: -40.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -418.110955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.110955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.110955 (E_RNA) where: Base-Base interactions energy: -252.317 where: short stacking energy: -143.962 Base-Backbone interact. energy: -1.480 local terms energy: -164.313807 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -40.738 flat angles C4'-P-C4' energy: -46.847 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -19.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -309.621604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.621604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.621604 (E_RNA) where: Base-Base interactions energy: -152.607 where: short stacking energy: -92.109 Base-Backbone interact. energy: -0.660 local terms energy: -156.353776 where: bonds (distance) C4'-P energy: -44.316 bonds (distance) P-C4' energy: -40.906 flat angles C4'-P-C4' energy: -41.287 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -6.572 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: 256 Temperature: 1.300000 Total energy: -217.845769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.845769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.845769 (E_RNA) where: Base-Base interactions energy: -78.649 where: short stacking energy: -68.278 Base-Backbone interact. energy: 3.535 local terms energy: -142.732042 where: bonds (distance) C4'-P energy: -40.634 bonds (distance) P-C4' energy: -35.604 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -28.687 tors. eta vs tors. theta energy: -4.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -275.221061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.221061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.221061 (E_RNA) where: Base-Base interactions energy: -120.732 where: short stacking energy: -87.594 Base-Backbone interact. energy: -0.200 local terms energy: -154.288871 where: bonds (distance) C4'-P energy: -44.538 bonds (distance) P-C4' energy: -40.773 flat angles C4'-P-C4' energy: -35.556 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -7.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -804.288203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.288203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.288203 (E_RNA) where: Base-Base interactions energy: -537.020 where: short stacking energy: -260.046 Base-Backbone interact. energy: -0.636 local terms energy: -266.631494 where: bonds (distance) C4'-P energy: -48.601 bonds (distance) P-C4' energy: -47.003 flat angles C4'-P-C4' energy: -54.172 flat angles P-C4'-P energy: -41.590 tors. eta vs tors. theta energy: -75.264 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: 3 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -747.415264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.415264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.415264 (E_RNA) where: Base-Base interactions energy: -520.897 where: short stacking energy: -202.696 Base-Backbone interact. energy: -1.682 local terms energy: -224.835825 where: bonds (distance) C4'-P energy: -44.375 bonds (distance) P-C4' energy: -49.606 flat angles C4'-P-C4' energy: -47.543 flat angles P-C4'-P energy: -28.948 tors. eta vs tors. theta energy: -54.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -742.366972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.366972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.366972 (E_RNA) where: Base-Base interactions energy: -486.490 where: short stacking energy: -238.378 Base-Backbone interact. energy: -0.725 local terms energy: -255.151763 where: bonds (distance) C4'-P energy: -45.544 bonds (distance) P-C4' energy: -51.152 flat angles C4'-P-C4' energy: -55.079 flat angles P-C4'-P energy: -31.712 tors. eta vs tors. theta energy: -71.665 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: 4 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -713.445880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.445880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.445880 (E_RNA) where: Base-Base interactions energy: -490.882 where: short stacking energy: -215.208 Base-Backbone interact. energy: -1.325 local terms energy: -221.239135 where: bonds (distance) C4'-P energy: -40.636 bonds (distance) P-C4' energy: -51.838 flat angles C4'-P-C4' energy: -44.709 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -58.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -631.395581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.395581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.395581 (E_RNA) where: Base-Base interactions energy: -398.351 where: short stacking energy: -214.055 Base-Backbone interact. energy: -0.292 local terms energy: -232.752380 where: bonds (distance) C4'-P energy: -50.299 bonds (distance) P-C4' energy: -39.600 flat angles C4'-P-C4' energy: -43.361 flat angles P-C4'-P energy: -38.317 tors. eta vs tors. theta energy: -61.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -533.215327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.215327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.215327 (E_RNA) where: Base-Base interactions energy: -338.103 where: short stacking energy: -174.057 Base-Backbone interact. energy: 0.222 local terms energy: -195.333709 where: bonds (distance) C4'-P energy: -40.052 bonds (distance) P-C4' energy: -45.856 flat angles C4'-P-C4' energy: -41.802 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -41.377 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: 7, replica: 6 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -415.171945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.171945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.171945 (E_RNA) where: Base-Base interactions energy: -231.536 where: short stacking energy: -129.302 Base-Backbone interact. energy: -0.744 local terms energy: -182.891824 where: bonds (distance) C4'-P energy: -36.169 bonds (distance) P-C4' energy: -50.310 flat angles C4'-P-C4' energy: -46.567 flat angles P-C4'-P energy: -30.870 tors. eta vs tors. theta energy: -18.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -356.052839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.052839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.052839 (E_RNA) where: Base-Base interactions energy: -177.978 where: short stacking energy: -114.274 Base-Backbone interact. energy: -1.243 local terms energy: -176.831767 where: bonds (distance) C4'-P energy: -46.325 bonds (distance) P-C4' energy: -50.542 flat angles C4'-P-C4' energy: -44.749 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -8.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -251.630830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.630830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.630830 (E_RNA) where: Base-Base interactions energy: -100.094 where: short stacking energy: -86.676 Base-Backbone interact. energy: 0.688 local terms energy: -152.224435 where: bonds (distance) C4'-P energy: -43.932 bonds (distance) P-C4' energy: -40.425 flat angles C4'-P-C4' energy: -38.783 flat angles P-C4'-P energy: -28.765 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: 10, replica: 9 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -261.232189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.232189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.232189 (E_RNA) where: Base-Base interactions energy: -129.393 where: short stacking energy: -77.942 Base-Backbone interact. energy: 0.839 local terms energy: -132.678635 where: bonds (distance) C4'-P energy: -35.045 bonds (distance) P-C4' energy: -42.043 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -29.332 tors. eta vs tors. theta energy: 6.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -809.603218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.603218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.603218 (E_RNA) where: Base-Base interactions energy: -541.948 where: short stacking energy: -254.204 Base-Backbone interact. energy: -0.961 local terms energy: -266.694020 where: bonds (distance) C4'-P energy: -41.485 bonds (distance) P-C4' energy: -55.432 flat angles C4'-P-C4' energy: -58.650 flat angles P-C4'-P energy: -39.855 tors. eta vs tors. theta energy: -71.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -766.078771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.078771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.078771 (E_RNA) where: Base-Base interactions energy: -522.052 where: short stacking energy: -211.411 Base-Backbone interact. energy: -2.740 local terms energy: -241.286658 where: bonds (distance) C4'-P energy: -46.331 bonds (distance) P-C4' energy: -51.071 flat angles C4'-P-C4' energy: -52.221 flat angles P-C4'-P energy: -31.298 tors. eta vs tors. theta energy: -60.366 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: 7 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -759.574220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.574220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.574220 (E_RNA) where: Base-Base interactions energy: -509.572 where: short stacking energy: -246.849 Base-Backbone interact. energy: 0.753 local terms energy: -250.754473 where: bonds (distance) C4'-P energy: -38.450 bonds (distance) P-C4' energy: -47.271 flat angles C4'-P-C4' energy: -54.792 flat angles P-C4'-P energy: -38.078 tors. eta vs tors. theta energy: -72.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -689.950296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.950296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.950296 (E_RNA) where: Base-Base interactions energy: -462.198 where: short stacking energy: -200.455 Base-Backbone interact. energy: -1.895 local terms energy: -225.857010 where: bonds (distance) C4'-P energy: -44.767 bonds (distance) P-C4' energy: -51.765 flat angles C4'-P-C4' energy: -45.478 flat angles P-C4'-P energy: -33.716 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: 8 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -641.485141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.485141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.485141 (E_RNA) where: Base-Base interactions energy: -400.481 where: short stacking energy: -192.590 Base-Backbone interact. energy: 2.551 local terms energy: -243.554701 where: bonds (distance) C4'-P energy: -49.930 bonds (distance) P-C4' energy: -45.609 flat angles C4'-P-C4' energy: -52.111 flat angles P-C4'-P energy: -30.377 tors. eta vs tors. theta energy: -65.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -515.052760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.052760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.052760 (E_RNA) where: Base-Base interactions energy: -312.251 where: short stacking energy: -163.127 Base-Backbone interact. energy: -0.842 local terms energy: -201.959341 where: bonds (distance) C4'-P energy: -41.786 bonds (distance) P-C4' energy: -37.665 flat angles C4'-P-C4' energy: -43.527 flat angles P-C4'-P energy: -35.738 tors. eta vs tors. theta energy: -43.243 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: 7, replica: 6 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -395.036797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.036797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.036797 (E_RNA) where: Base-Base interactions energy: -212.029 where: short stacking energy: -111.978 Base-Backbone interact. energy: -0.192 local terms energy: -182.815829 where: bonds (distance) C4'-P energy: -53.112 bonds (distance) P-C4' energy: -40.317 flat angles C4'-P-C4' energy: -45.986 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -17.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -297.043830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.043830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.043830 (E_RNA) where: Base-Base interactions energy: -136.098 where: short stacking energy: -91.965 Base-Backbone interact. energy: 0.113 local terms energy: -161.058926 where: bonds (distance) C4'-P energy: -41.596 bonds (distance) P-C4' energy: -43.031 flat angles C4'-P-C4' energy: -40.862 flat angles P-C4'-P energy: -33.787 tors. eta vs tors. theta energy: -1.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -286.621404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.621404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.621404 (E_RNA) where: Base-Base interactions energy: -130.065 where: short stacking energy: -78.100 Base-Backbone interact. energy: -0.564 local terms energy: -155.992678 where: bonds (distance) C4'-P energy: -46.804 bonds (distance) P-C4' energy: -45.465 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -4.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -241.331206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.331206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.331206 (E_RNA) where: Base-Base interactions energy: -98.599 where: short stacking energy: -88.416 Base-Backbone interact. energy: -0.532 local terms energy: -142.201056 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -42.798 flat angles C4'-P-C4' energy: -36.975 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -5.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -796.140668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.140668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.140668 (E_RNA) where: Base-Base interactions energy: -536.071 where: short stacking energy: -245.346 Base-Backbone interact. energy: -0.334 local terms energy: -259.735923 where: bonds (distance) C4'-P energy: -49.103 bonds (distance) P-C4' energy: -46.109 flat angles C4'-P-C4' energy: -55.864 flat angles P-C4'-P energy: -33.426 tors. eta vs tors. theta energy: -75.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -765.899917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.899917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.899917 (E_RNA) where: Base-Base interactions energy: -522.658 where: short stacking energy: -215.426 Base-Backbone interact. energy: -2.134 local terms energy: -241.108441 where: bonds (distance) C4'-P energy: -40.919 bonds (distance) P-C4' energy: -52.404 flat angles C4'-P-C4' energy: -58.625 flat angles P-C4'-P energy: -34.420 tors. eta vs tors. theta energy: -54.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -710.890053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.890053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.890053 (E_RNA) where: Base-Base interactions energy: -484.457 where: short stacking energy: -211.095 Base-Backbone interact. energy: -0.610 local terms energy: -225.823852 where: bonds (distance) C4'-P energy: -40.984 bonds (distance) P-C4' energy: -44.013 flat angles C4'-P-C4' energy: -48.360 flat angles P-C4'-P energy: -33.372 tors. eta vs tors. theta energy: -59.096 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: 4, replica: 4 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -700.409371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.409371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.409371 (E_RNA) where: Base-Base interactions energy: -465.036 where: short stacking energy: -203.213 Base-Backbone interact. energy: -1.254 local terms energy: -234.119822 where: bonds (distance) C4'-P energy: -37.903 bonds (distance) P-C4' energy: -49.188 flat angles C4'-P-C4' energy: -55.977 flat angles P-C4'-P energy: -38.084 tors. eta vs tors. theta energy: -52.969 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: 8 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -634.364840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.364840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.364840 (E_RNA) where: Base-Base interactions energy: -388.312 where: short stacking energy: -197.785 Base-Backbone interact. energy: -0.609 local terms energy: -245.443929 where: bonds (distance) C4'-P energy: -49.068 bonds (distance) P-C4' energy: -47.066 flat angles C4'-P-C4' energy: -53.285 flat angles P-C4'-P energy: -39.146 tors. eta vs tors. theta energy: -56.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -505.978618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.978618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.978618 (E_RNA) where: Base-Base interactions energy: -314.242 where: short stacking energy: -149.150 Base-Backbone interact. energy: 0.507 local terms energy: -192.243559 where: bonds (distance) C4'-P energy: -37.597 bonds (distance) P-C4' energy: -50.871 flat angles C4'-P-C4' energy: -47.320 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -35.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -412.217615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.217615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.217615 (E_RNA) where: Base-Base interactions energy: -241.257 where: short stacking energy: -138.483 Base-Backbone interact. energy: -1.091 local terms energy: -169.869206 where: bonds (distance) C4'-P energy: -32.131 bonds (distance) P-C4' energy: -32.038 flat angles C4'-P-C4' energy: -45.488 flat angles P-C4'-P energy: -36.633 tors. eta vs tors. theta energy: -23.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -307.945662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.945662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.945662 (E_RNA) where: Base-Base interactions energy: -131.151 where: short stacking energy: -83.721 Base-Backbone interact. energy: -0.511 local terms energy: -176.283641 where: bonds (distance) C4'-P energy: -45.660 bonds (distance) P-C4' energy: -42.233 flat angles C4'-P-C4' energy: -44.461 flat angles P-C4'-P energy: -23.211 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: 9, replica: 5 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -314.554216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.554216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.554216 (E_RNA) where: Base-Base interactions energy: -156.283 where: short stacking energy: -93.040 Base-Backbone interact. energy: -2.276 local terms energy: -155.995150 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -49.420 flat angles C4'-P-C4' energy: -43.201 flat angles P-C4'-P energy: -9.410 tors. eta vs tors. theta energy: -14.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -211.643503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.643503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.643503 (E_RNA) where: Base-Base interactions energy: -66.650 where: short stacking energy: -55.957 Base-Backbone interact. energy: -1.349 local terms energy: -143.645403 where: bonds (distance) C4'-P energy: -39.084 bonds (distance) P-C4' energy: -43.662 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -31.167 tors. eta vs tors. theta energy: 4.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -801.880478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.880478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.880478 (E_RNA) where: Base-Base interactions energy: -531.873 where: short stacking energy: -246.878 Base-Backbone interact. energy: -1.129 local terms energy: -268.878269 where: bonds (distance) C4'-P energy: -46.004 bonds (distance) P-C4' energy: -46.088 flat angles C4'-P-C4' energy: -56.450 flat angles P-C4'-P energy: -42.941 tors. eta vs tors. theta energy: -77.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -770.316940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.316940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.316940 (E_RNA) where: Base-Base interactions energy: -538.562 where: short stacking energy: -209.987 Base-Backbone interact. energy: -1.885 local terms energy: -229.869919 where: bonds (distance) C4'-P energy: -40.807 bonds (distance) P-C4' energy: -48.412 flat angles C4'-P-C4' energy: -54.747 flat angles P-C4'-P energy: -35.987 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -717.597533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.597533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.597533 (E_RNA) where: Base-Base interactions energy: -484.776 where: short stacking energy: -194.648 Base-Backbone interact. energy: -0.040 local terms energy: -232.780717 where: bonds (distance) C4'-P energy: -46.145 bonds (distance) P-C4' energy: -51.653 flat angles C4'-P-C4' energy: -48.983 flat angles P-C4'-P energy: -40.832 tors. eta vs tors. theta energy: -45.168 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: 7 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -686.826127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.826127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.826127 (E_RNA) where: Base-Base interactions energy: -456.807 where: short stacking energy: -221.410 Base-Backbone interact. energy: -0.597 local terms energy: -229.422608 where: bonds (distance) C4'-P energy: -44.146 bonds (distance) P-C4' energy: -45.895 flat angles C4'-P-C4' energy: -50.048 flat angles P-C4'-P energy: -28.810 tors. eta vs tors. theta energy: -60.524 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: 260 Temperature: 1.100000 Total energy: -652.826231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.826231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.826231 (E_RNA) where: Base-Base interactions energy: -429.432 where: short stacking energy: -209.376 Base-Backbone interact. energy: -0.709 local terms energy: -222.685223 where: bonds (distance) C4'-P energy: -42.469 bonds (distance) P-C4' energy: -40.390 flat angles C4'-P-C4' energy: -48.182 flat angles P-C4'-P energy: -34.166 tors. eta vs tors. theta energy: -57.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -506.492389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.492389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.492389 (E_RNA) where: Base-Base interactions energy: -305.660 where: short stacking energy: -147.676 Base-Backbone interact. energy: -2.201 local terms energy: -198.631412 where: bonds (distance) C4'-P energy: -47.825 bonds (distance) P-C4' energy: -45.694 flat angles C4'-P-C4' energy: -53.015 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -35.045 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: 260 Temperature: 1.200000 Total energy: -412.583173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.583173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.583173 (E_RNA) where: Base-Base interactions energy: -247.626 where: short stacking energy: -130.683 Base-Backbone interact. energy: -0.333 local terms energy: -164.624152 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -36.685 flat angles C4'-P-C4' energy: -48.208 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -22.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -303.983002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.983002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.983002 (E_RNA) where: Base-Base interactions energy: -124.490 where: short stacking energy: -72.861 Base-Backbone interact. energy: 1.094 local terms energy: -180.587319 where: bonds (distance) C4'-P energy: -41.500 bonds (distance) P-C4' energy: -50.456 flat angles C4'-P-C4' energy: -41.141 flat angles P-C4'-P energy: -27.486 tors. eta vs tors. theta energy: -20.004 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: 9, replica: 5 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -292.368718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.368718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.368718 (E_RNA) where: Base-Base interactions energy: -147.099 where: short stacking energy: -96.652 Base-Backbone interact. energy: -0.063 local terms energy: -145.207041 where: bonds (distance) C4'-P energy: -41.031 bonds (distance) P-C4' energy: -37.925 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -15.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -207.546689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.546689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.546689 (E_RNA) where: Base-Base interactions energy: -60.307 where: short stacking energy: -56.770 Base-Backbone interact. energy: -1.150 local terms energy: -146.090084 where: bonds (distance) C4'-P energy: -48.618 bonds (distance) P-C4' energy: -48.638 flat angles C4'-P-C4' energy: -36.679 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: 8.788 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: 10 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -810.809606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.809606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.809606 (E_RNA) where: Base-Base interactions energy: -530.071 where: short stacking energy: -263.633 Base-Backbone interact. energy: -0.878 local terms energy: -279.861292 where: bonds (distance) C4'-P energy: -50.704 bonds (distance) P-C4' energy: -50.117 flat angles C4'-P-C4' energy: -57.086 flat angles P-C4'-P energy: -43.776 tors. eta vs tors. theta energy: -78.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -777.424111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.424111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.424111 (E_RNA) where: Base-Base interactions energy: -548.862 where: short stacking energy: -218.939 Base-Backbone interact. energy: 3.153 local terms energy: -231.715925 where: bonds (distance) C4'-P energy: -37.329 bonds (distance) P-C4' energy: -48.539 flat angles C4'-P-C4' energy: -54.026 flat angles P-C4'-P energy: -36.043 tors. eta vs tors. theta energy: -55.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -709.521434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.521434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.521434 (E_RNA) where: Base-Base interactions energy: -485.443 where: short stacking energy: -197.369 Base-Backbone interact. energy: -1.062 local terms energy: -223.016742 where: bonds (distance) C4'-P energy: -52.695 bonds (distance) P-C4' energy: -45.670 flat angles C4'-P-C4' energy: -49.873 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -49.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -652.669559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.669559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.669559 (E_RNA) where: Base-Base interactions energy: -421.197 where: short stacking energy: -193.827 Base-Backbone interact. energy: 0.017 local terms energy: -231.488981 where: bonds (distance) C4'-P energy: -44.803 bonds (distance) P-C4' energy: -47.951 flat angles C4'-P-C4' energy: -47.277 flat angles P-C4'-P energy: -31.600 tors. eta vs tors. theta energy: -59.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -654.521186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.521186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.521186 (E_RNA) where: Base-Base interactions energy: -436.263 where: short stacking energy: -195.211 Base-Backbone interact. energy: -0.649 local terms energy: -217.610106 where: bonds (distance) C4'-P energy: -48.662 bonds (distance) P-C4' energy: -47.366 flat angles C4'-P-C4' energy: -45.385 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -57.370 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: 1 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -504.977304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.977304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.977304 (E_RNA) where: Base-Base interactions energy: -297.735 where: short stacking energy: -158.029 Base-Backbone interact. energy: -0.403 local terms energy: -206.839523 where: bonds (distance) C4'-P energy: -50.770 bonds (distance) P-C4' energy: -47.957 flat angles C4'-P-C4' energy: -41.059 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -41.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -408.735245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.735245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.735245 (E_RNA) where: Base-Base interactions energy: -225.616 where: short stacking energy: -121.745 Base-Backbone interact. energy: 0.276 local terms energy: -183.395399 where: bonds (distance) C4'-P energy: -45.801 bonds (distance) P-C4' energy: -50.805 flat angles C4'-P-C4' energy: -44.923 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -15.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -325.299658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.299658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.299658 (E_RNA) where: Base-Base interactions energy: -148.396 where: short stacking energy: -107.510 Base-Backbone interact. energy: 0.366 local terms energy: -177.270129 where: bonds (distance) C4'-P energy: -44.282 bonds (distance) P-C4' energy: -46.941 flat angles C4'-P-C4' energy: -40.557 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -19.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -297.644210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.644210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.644210 (E_RNA) where: Base-Base interactions energy: -131.452 where: short stacking energy: -84.577 Base-Backbone interact. energy: -0.516 local terms energy: -165.676737 where: bonds (distance) C4'-P energy: -45.394 bonds (distance) P-C4' energy: -45.931 flat angles C4'-P-C4' energy: -36.753 flat angles P-C4'-P energy: -29.682 tors. eta vs tors. theta energy: -7.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -204.068411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.068411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.068411 (E_RNA) where: Base-Base interactions energy: -65.526 where: short stacking energy: -46.020 Base-Backbone interact. energy: -1.484 local terms energy: -137.058217 where: bonds (distance) C4'-P energy: -41.517 bonds (distance) P-C4' energy: -45.131 flat angles C4'-P-C4' energy: -40.021 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: 16.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -816.290025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.290025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.290025 (E_RNA) where: Base-Base interactions energy: -541.424 where: short stacking energy: -265.817 Base-Backbone interact. energy: -0.184 local terms energy: -274.681914 where: bonds (distance) C4'-P energy: -52.231 bonds (distance) P-C4' energy: -43.781 flat angles C4'-P-C4' energy: -60.386 flat angles P-C4'-P energy: -42.926 tors. eta vs tors. theta energy: -75.359 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: 3 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -787.007647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.007647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.007647 (E_RNA) where: Base-Base interactions energy: -555.186 where: short stacking energy: -209.705 Base-Backbone interact. energy: 0.786 local terms energy: -232.607262 where: bonds (distance) C4'-P energy: -41.987 bonds (distance) P-C4' energy: -50.364 flat angles C4'-P-C4' energy: -49.634 flat angles P-C4'-P energy: -37.074 tors. eta vs tors. theta energy: -53.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -698.149726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.149726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.149726 (E_RNA) where: Base-Base interactions energy: -461.348 where: short stacking energy: -210.847 Base-Backbone interact. energy: -0.987 local terms energy: -235.815256 where: bonds (distance) C4'-P energy: -42.242 bonds (distance) P-C4' energy: -37.793 flat angles C4'-P-C4' energy: -51.873 flat angles P-C4'-P energy: -45.274 tors. eta vs tors. theta energy: -58.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -716.134877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.134877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.134877 (E_RNA) where: Base-Base interactions energy: -479.802 where: short stacking energy: -205.544 Base-Backbone interact. energy: -0.422 local terms energy: -235.910540 where: bonds (distance) C4'-P energy: -51.102 bonds (distance) P-C4' energy: -50.204 flat angles C4'-P-C4' energy: -49.059 flat angles P-C4'-P energy: -36.574 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -615.353681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.353681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.353681 (E_RNA) where: Base-Base interactions energy: -389.774 where: short stacking energy: -196.620 Base-Backbone interact. energy: -0.450 local terms energy: -225.129165 where: bonds (distance) C4'-P energy: -46.040 bonds (distance) P-C4' energy: -44.730 flat angles C4'-P-C4' energy: -51.146 flat angles P-C4'-P energy: -32.118 tors. eta vs tors. theta energy: -51.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -502.035018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.035018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.035018 (E_RNA) where: Base-Base interactions energy: -319.193 where: short stacking energy: -163.255 Base-Backbone interact. energy: -0.793 local terms energy: -182.049598 where: bonds (distance) C4'-P energy: -37.469 bonds (distance) P-C4' energy: -39.784 flat angles C4'-P-C4' energy: -47.807 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -31.656 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: 7, replica: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -410.831714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.831714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.831714 (E_RNA) where: Base-Base interactions energy: -244.457 where: short stacking energy: -127.298 Base-Backbone interact. energy: -0.724 local terms energy: -165.651106 where: bonds (distance) C4'-P energy: -43.626 bonds (distance) P-C4' energy: -39.503 flat angles C4'-P-C4' energy: -40.298 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -20.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -312.935324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.935324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.935324 (E_RNA) where: Base-Base interactions energy: -138.015 where: short stacking energy: -87.425 Base-Backbone interact. energy: -0.031 local terms energy: -174.889611 where: bonds (distance) C4'-P energy: -48.034 bonds (distance) P-C4' energy: -45.222 flat angles C4'-P-C4' energy: -48.445 flat angles P-C4'-P energy: -27.646 tors. eta vs tors. theta energy: -5.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -260.383704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.383704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.383704 (E_RNA) where: Base-Base interactions energy: -130.501 where: short stacking energy: -70.042 Base-Backbone interact. energy: 0.403 local terms energy: -130.285796 where: bonds (distance) C4'-P energy: -43.895 bonds (distance) P-C4' energy: -37.109 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: 4.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -201.107530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.107530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.107530 (E_RNA) where: Base-Base interactions energy: -65.937 where: short stacking energy: -60.955 Base-Backbone interact. energy: 0.197 local terms energy: -135.367926 where: bonds (distance) C4'-P energy: -35.779 bonds (distance) P-C4' energy: -44.627 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -24.134 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: 10 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -803.082292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.082292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.082292 (E_RNA) where: Base-Base interactions energy: -544.360 where: short stacking energy: -254.012 Base-Backbone interact. energy: 0.463 local terms energy: -259.185262 where: bonds (distance) C4'-P energy: -47.399 bonds (distance) P-C4' energy: -41.901 flat angles C4'-P-C4' energy: -57.246 flat angles P-C4'-P energy: -34.376 tors. eta vs tors. theta energy: -78.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -766.624277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.624277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.624277 (E_RNA) where: Base-Base interactions energy: -541.312 where: short stacking energy: -202.244 Base-Backbone interact. energy: -1.417 local terms energy: -223.895035 where: bonds (distance) C4'-P energy: -42.290 bonds (distance) P-C4' energy: -48.103 flat angles C4'-P-C4' energy: -46.751 flat angles P-C4'-P energy: -36.516 tors. eta vs tors. theta energy: -50.234 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: 263 Temperature: 1.000000 Total energy: -697.199556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.199556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.199556 (E_RNA) where: Base-Base interactions energy: -457.500 where: short stacking energy: -230.421 Base-Backbone interact. energy: -1.251 local terms energy: -238.449049 where: bonds (distance) C4'-P energy: -41.673 bonds (distance) P-C4' energy: -47.595 flat angles C4'-P-C4' energy: -54.628 flat angles P-C4'-P energy: -34.571 tors. eta vs tors. theta energy: -59.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -696.129247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.129247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.129247 (E_RNA) where: Base-Base interactions energy: -482.819 where: short stacking energy: -192.979 Base-Backbone interact. energy: -0.956 local terms energy: -212.354157 where: bonds (distance) C4'-P energy: -50.142 bonds (distance) P-C4' energy: -40.470 flat angles C4'-P-C4' energy: -48.933 flat angles P-C4'-P energy: -31.188 tors. eta vs tors. theta energy: -41.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -627.307272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.307272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.307272 (E_RNA) where: Base-Base interactions energy: -396.289 where: short stacking energy: -201.357 Base-Backbone interact. energy: -1.349 local terms energy: -229.669138 where: bonds (distance) C4'-P energy: -44.702 bonds (distance) P-C4' energy: -43.976 flat angles C4'-P-C4' energy: -45.204 flat angles P-C4'-P energy: -32.318 tors. eta vs tors. theta energy: -63.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -515.726221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.726221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.726221 (E_RNA) where: Base-Base interactions energy: -330.722 where: short stacking energy: -140.111 Base-Backbone interact. energy: 0.104 local terms energy: -185.107886 where: bonds (distance) C4'-P energy: -42.792 bonds (distance) P-C4' energy: -44.743 flat angles C4'-P-C4' energy: -36.062 flat angles P-C4'-P energy: -33.204 tors. eta vs tors. theta energy: -28.308 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: 7, replica: 6 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -383.769982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.769982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.769982 (E_RNA) where: Base-Base interactions energy: -208.705 where: short stacking energy: -109.712 Base-Backbone interact. energy: -1.267 local terms energy: -173.797646 where: bonds (distance) C4'-P energy: -50.986 bonds (distance) P-C4' energy: -48.510 flat angles C4'-P-C4' energy: -49.001 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -10.733 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: 5 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -298.556376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.556376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.556376 (E_RNA) where: Base-Base interactions energy: -135.683 where: short stacking energy: -91.361 Base-Backbone interact. energy: -1.133 local terms energy: -161.739981 where: bonds (distance) C4'-P energy: -41.747 bonds (distance) P-C4' energy: -44.084 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -16.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -288.329195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.329195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.329195 (E_RNA) where: Base-Base interactions energy: -140.445 where: short stacking energy: -81.401 Base-Backbone interact. energy: 2.085 local terms energy: -149.968962 where: bonds (distance) C4'-P energy: -35.837 bonds (distance) P-C4' energy: -38.548 flat angles C4'-P-C4' energy: -45.933 flat angles P-C4'-P energy: -26.803 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: 10, replica: 2 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -208.770897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.770897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.770897 (E_RNA) where: Base-Base interactions energy: -78.264 where: short stacking energy: -72.741 Base-Backbone interact. energy: 0.957 local terms energy: -131.463978 where: bonds (distance) C4'-P energy: -35.849 bonds (distance) P-C4' energy: -48.806 flat angles C4'-P-C4' energy: -42.284 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: 8.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -789.902903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.902903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.902903 (E_RNA) where: Base-Base interactions energy: -515.782 where: short stacking energy: -257.101 Base-Backbone interact. energy: -0.191 local terms energy: -273.930642 where: bonds (distance) C4'-P energy: -48.717 bonds (distance) P-C4' energy: -52.926 flat angles C4'-P-C4' energy: -58.693 flat angles P-C4'-P energy: -38.377 tors. eta vs tors. theta energy: -75.218 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: 3 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -783.810348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.810348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.810348 (E_RNA) where: Base-Base interactions energy: -541.246 where: short stacking energy: -215.547 Base-Backbone interact. energy: -3.114 local terms energy: -239.450032 where: bonds (distance) C4'-P energy: -50.856 bonds (distance) P-C4' energy: -50.817 flat angles C4'-P-C4' energy: -58.356 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -54.144 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: 4 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -696.275229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.275229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.275229 (E_RNA) where: Base-Base interactions energy: -461.873 where: short stacking energy: -219.279 Base-Backbone interact. energy: -0.310 local terms energy: -234.092037 where: bonds (distance) C4'-P energy: -50.971 bonds (distance) P-C4' energy: -45.774 flat angles C4'-P-C4' energy: -52.692 flat angles P-C4'-P energy: -29.339 tors. eta vs tors. theta energy: -55.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -701.305164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.305164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.305164 (E_RNA) where: Base-Base interactions energy: -452.961 where: short stacking energy: -224.584 Base-Backbone interact. energy: 0.304 local terms energy: -248.647770 where: bonds (distance) C4'-P energy: -38.989 bonds (distance) P-C4' energy: -50.484 flat angles C4'-P-C4' energy: -57.512 flat angles P-C4'-P energy: -35.513 tors. eta vs tors. theta energy: -66.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -625.795317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.795317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.795317 (E_RNA) where: Base-Base interactions energy: -394.967 where: short stacking energy: -188.740 Base-Backbone interact. energy: 0.094 local terms energy: -230.922314 where: bonds (distance) C4'-P energy: -47.911 bonds (distance) P-C4' energy: -47.397 flat angles C4'-P-C4' energy: -46.503 flat angles P-C4'-P energy: -36.438 tors. eta vs tors. theta energy: -52.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -509.948737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.948737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.948737 (E_RNA) where: Base-Base interactions energy: -315.561 where: short stacking energy: -154.808 Base-Backbone interact. energy: -0.874 local terms energy: -193.513590 where: bonds (distance) C4'-P energy: -38.573 bonds (distance) P-C4' energy: -50.679 flat angles C4'-P-C4' energy: -45.311 flat angles P-C4'-P energy: -28.522 tors. eta vs tors. theta energy: -30.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -427.686335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.686335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.686335 (E_RNA) where: Base-Base interactions energy: -254.424 where: short stacking energy: -129.756 Base-Backbone interact. energy: -0.571 local terms energy: -172.691082 where: bonds (distance) C4'-P energy: -37.760 bonds (distance) P-C4' energy: -44.573 flat angles C4'-P-C4' energy: -41.940 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -27.332 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: 5 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -310.148995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.148995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.148995 (E_RNA) where: Base-Base interactions energy: -137.846 where: short stacking energy: -88.346 Base-Backbone interact. energy: -0.818 local terms energy: -171.485518 where: bonds (distance) C4'-P energy: -47.249 bonds (distance) P-C4' energy: -48.317 flat angles C4'-P-C4' energy: -38.547 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -19.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -234.163789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.163789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.163789 (E_RNA) where: Base-Base interactions energy: -109.954 where: short stacking energy: -76.334 Base-Backbone interact. energy: 2.554 local terms energy: -126.764368 where: bonds (distance) C4'-P energy: -30.839 bonds (distance) P-C4' energy: -46.611 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: 1.962 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: 10, replica: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -291.529621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.529621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.529621 (E_RNA) where: Base-Base interactions energy: -151.087 where: short stacking energy: -86.806 Base-Backbone interact. energy: 0.291 local terms energy: -140.733544 where: bonds (distance) C4'-P energy: -36.412 bonds (distance) P-C4' energy: -43.389 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -4.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -802.541531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.541531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.541531 (E_RNA) where: Base-Base interactions energy: -543.233 where: short stacking energy: -251.839 Base-Backbone interact. energy: -0.657 local terms energy: -258.651540 where: bonds (distance) C4'-P energy: -53.233 bonds (distance) P-C4' energy: -54.603 flat angles C4'-P-C4' energy: -47.687 flat angles P-C4'-P energy: -31.836 tors. eta vs tors. theta energy: -71.293 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: 4 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -721.474284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.474284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.474284 (E_RNA) where: Base-Base interactions energy: -492.540 where: short stacking energy: -214.310 Base-Backbone interact. energy: 1.311 local terms energy: -230.245491 where: bonds (distance) C4'-P energy: -44.946 bonds (distance) P-C4' energy: -54.350 flat angles C4'-P-C4' energy: -46.895 flat angles P-C4'-P energy: -34.002 tors. eta vs tors. theta energy: -50.053 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: 3, replica: 3 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -758.592025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.592025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.592025 (E_RNA) where: Base-Base interactions energy: -525.512 where: short stacking energy: -213.473 Base-Backbone interact. energy: -0.480 local terms energy: -232.599977 where: bonds (distance) C4'-P energy: -50.747 bonds (distance) P-C4' energy: -41.832 flat angles C4'-P-C4' energy: -48.511 flat angles P-C4'-P energy: -38.489 tors. eta vs tors. theta energy: -53.021 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: 8 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -676.339436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.339436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.339436 (E_RNA) where: Base-Base interactions energy: -419.681 where: short stacking energy: -189.807 Base-Backbone interact. energy: -1.138 local terms energy: -255.520236 where: bonds (distance) C4'-P energy: -53.160 bonds (distance) P-C4' energy: -49.947 flat angles C4'-P-C4' energy: -51.279 flat angles P-C4'-P energy: -36.208 tors. eta vs tors. theta energy: -64.927 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: 5, replica: 7 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -636.482257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.482257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.482257 (E_RNA) where: Base-Base interactions energy: -407.246 where: short stacking energy: -192.692 Base-Backbone interact. energy: 0.069 local terms energy: -229.305657 where: bonds (distance) C4'-P energy: -38.397 bonds (distance) P-C4' energy: -44.891 flat angles C4'-P-C4' energy: -52.772 flat angles P-C4'-P energy: -31.011 tors. eta vs tors. theta energy: -62.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -515.569586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.569586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.569586 (E_RNA) where: Base-Base interactions energy: -305.702 where: short stacking energy: -159.375 Base-Backbone interact. energy: -0.861 local terms energy: -209.005966 where: bonds (distance) C4'-P energy: -47.983 bonds (distance) P-C4' energy: -42.913 flat angles C4'-P-C4' energy: -49.012 flat angles P-C4'-P energy: -27.729 tors. eta vs tors. theta energy: -41.369 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: 6 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -420.958911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.958911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.958911 (E_RNA) where: Base-Base interactions energy: -243.203 where: short stacking energy: -121.905 Base-Backbone interact. energy: -0.558 local terms energy: -177.197794 where: bonds (distance) C4'-P energy: -45.638 bonds (distance) P-C4' energy: -46.148 flat angles C4'-P-C4' energy: -35.749 flat angles P-C4'-P energy: -29.174 tors. eta vs tors. theta energy: -20.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -316.750030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.750030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.750030 (E_RNA) where: Base-Base interactions energy: -156.275 where: short stacking energy: -102.843 Base-Backbone interact. energy: 2.519 local terms energy: -162.993891 where: bonds (distance) C4'-P energy: -33.692 bonds (distance) P-C4' energy: -42.098 flat angles C4'-P-C4' energy: -43.880 flat angles P-C4'-P energy: -25.653 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: 9, replica: 2 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -243.591042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.591042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.591042 (E_RNA) where: Base-Base interactions energy: -100.486 where: short stacking energy: -73.635 Base-Backbone interact. energy: -1.016 local terms energy: -142.088306 where: bonds (distance) C4'-P energy: -36.750 bonds (distance) P-C4' energy: -46.092 flat angles C4'-P-C4' energy: -39.196 flat angles P-C4'-P energy: -20.601 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: 10, replica: 9 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -277.117355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.117355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.117355 (E_RNA) where: Base-Base interactions energy: -149.895 where: short stacking energy: -90.143 Base-Backbone interact. energy: -0.471 local terms energy: -126.751254 where: bonds (distance) C4'-P energy: -34.037 bonds (distance) P-C4' energy: -35.003 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -5.655 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: 1, replica: 10 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -798.191898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.191898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.191898 (E_RNA) where: Base-Base interactions energy: -523.408 where: short stacking energy: -242.861 Base-Backbone interact. energy: -1.358 local terms energy: -273.425665 where: bonds (distance) C4'-P energy: -46.939 bonds (distance) P-C4' energy: -53.932 flat angles C4'-P-C4' energy: -56.405 flat angles P-C4'-P energy: -41.265 tors. eta vs tors. theta energy: -74.884 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: 266 Temperature: 0.950000 Total energy: -726.251207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.251207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.251207 (E_RNA) where: Base-Base interactions energy: -493.429 where: short stacking energy: -211.560 Base-Backbone interact. energy: -1.445 local terms energy: -231.377812 where: bonds (distance) C4'-P energy: -44.834 bonds (distance) P-C4' energy: -49.292 flat angles C4'-P-C4' energy: -51.232 flat angles P-C4'-P energy: -36.433 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -726.854052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.854052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.854052 (E_RNA) where: Base-Base interactions energy: -487.215 where: short stacking energy: -196.533 Base-Backbone interact. energy: -1.366 local terms energy: -238.272988 where: bonds (distance) C4'-P energy: -35.714 bonds (distance) P-C4' energy: -48.411 flat angles C4'-P-C4' energy: -58.036 flat angles P-C4'-P energy: -41.614 tors. eta vs tors. theta energy: -54.499 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: 8 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -673.722441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.722441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.722441 (E_RNA) where: Base-Base interactions energy: -423.260 where: short stacking energy: -196.333 Base-Backbone interact. energy: -0.705 local terms energy: -249.757208 where: bonds (distance) C4'-P energy: -50.475 bonds (distance) P-C4' energy: -56.100 flat angles C4'-P-C4' energy: -50.543 flat angles P-C4'-P energy: -36.807 tors. eta vs tors. theta energy: -55.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -616.830699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.830699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.830699 (E_RNA) where: Base-Base interactions energy: -395.260 where: short stacking energy: -184.634 Base-Backbone interact. energy: -0.106 local terms energy: -221.465055 where: bonds (distance) C4'-P energy: -41.166 bonds (distance) P-C4' energy: -47.651 flat angles C4'-P-C4' energy: -47.837 flat angles P-C4'-P energy: -41.807 tors. eta vs tors. theta energy: -43.004 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: 1 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -515.419456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.419456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.419456 (E_RNA) where: Base-Base interactions energy: -317.535 where: short stacking energy: -143.628 Base-Backbone interact. energy: -0.473 local terms energy: -197.411065 where: bonds (distance) C4'-P energy: -40.323 bonds (distance) P-C4' energy: -42.965 flat angles C4'-P-C4' energy: -47.535 flat angles P-C4'-P energy: -27.115 tors. eta vs tors. theta energy: -39.474 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: 7, replica: 6 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -420.164786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.164786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.164786 (E_RNA) where: Base-Base interactions energy: -239.508 where: short stacking energy: -141.367 Base-Backbone interact. energy: -0.510 local terms energy: -180.146811 where: bonds (distance) C4'-P energy: -37.898 bonds (distance) P-C4' energy: -32.793 flat angles C4'-P-C4' energy: -44.782 flat angles P-C4'-P energy: -31.669 tors. eta vs tors. theta energy: -33.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -305.466989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.466989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.466989 (E_RNA) where: Base-Base interactions energy: -164.954 where: short stacking energy: -110.449 Base-Backbone interact. energy: 1.000 local terms energy: -141.513472 where: bonds (distance) C4'-P energy: -37.218 bonds (distance) P-C4' energy: -37.726 flat angles C4'-P-C4' energy: -41.178 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -8.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -314.448019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.448019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.448019 (E_RNA) where: Base-Base interactions energy: -155.656 where: short stacking energy: -98.056 Base-Backbone interact. energy: 0.801 local terms energy: -159.592897 where: bonds (distance) C4'-P energy: -37.276 bonds (distance) P-C4' energy: -44.277 flat angles C4'-P-C4' energy: -41.511 flat angles P-C4'-P energy: -27.990 tors. eta vs tors. theta energy: -8.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -240.323688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.323688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.323688 (E_RNA) where: Base-Base interactions energy: -112.764 where: short stacking energy: -55.502 Base-Backbone interact. energy: 0.901 local terms energy: -128.460854 where: bonds (distance) C4'-P energy: -40.241 bonds (distance) P-C4' energy: -34.818 flat angles C4'-P-C4' energy: -42.276 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: 7.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -797.626701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.626701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.626701 (E_RNA) where: Base-Base interactions energy: -533.341 where: short stacking energy: -258.890 Base-Backbone interact. energy: -0.826 local terms energy: -263.460130 where: bonds (distance) C4'-P energy: -48.573 bonds (distance) P-C4' energy: -44.031 flat angles C4'-P-C4' energy: -56.131 flat angles P-C4'-P energy: -36.191 tors. eta vs tors. theta energy: -78.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -733.866692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.866692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.866692 (E_RNA) where: Base-Base interactions energy: -490.581 where: short stacking energy: -206.210 Base-Backbone interact. energy: -1.317 local terms energy: -241.969113 where: bonds (distance) C4'-P energy: -49.770 bonds (distance) P-C4' energy: -47.185 flat angles C4'-P-C4' energy: -57.213 flat angles P-C4'-P energy: -37.601 tors. eta vs tors. theta energy: -50.199 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: 3, replica: 4 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -711.809089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.809089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.809089 (E_RNA) where: Base-Base interactions energy: -482.823 where: short stacking energy: -209.554 Base-Backbone interact. energy: -1.041 local terms energy: -227.945561 where: bonds (distance) C4'-P energy: -46.163 bonds (distance) P-C4' energy: -42.553 flat angles C4'-P-C4' energy: -51.737 flat angles P-C4'-P energy: -34.989 tors. eta vs tors. theta energy: -52.503 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: 267 Temperature: 1.050000 Total energy: -671.141740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.141740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.141740 (E_RNA) where: Base-Base interactions energy: -442.255 where: short stacking energy: -208.799 Base-Backbone interact. energy: -1.467 local terms energy: -227.419700 where: bonds (distance) C4'-P energy: -45.952 bonds (distance) P-C4' energy: -43.651 flat angles C4'-P-C4' energy: -45.785 flat angles P-C4'-P energy: -30.930 tors. eta vs tors. theta energy: -61.102 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: 7 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -632.691502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.691502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.691502 (E_RNA) where: Base-Base interactions energy: -409.994 where: short stacking energy: -180.282 Base-Backbone interact. energy: -0.323 local terms energy: -222.374339 where: bonds (distance) C4'-P energy: -45.538 bonds (distance) P-C4' energy: -47.900 flat angles C4'-P-C4' energy: -48.750 flat angles P-C4'-P energy: -29.412 tors. eta vs tors. theta energy: -50.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -502.452862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.452862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.452862 (E_RNA) where: Base-Base interactions energy: -298.969 where: short stacking energy: -145.868 Base-Backbone interact. energy: -1.532 local terms energy: -201.952204 where: bonds (distance) C4'-P energy: -49.190 bonds (distance) P-C4' energy: -45.059 flat angles C4'-P-C4' energy: -43.990 flat angles P-C4'-P energy: -30.333 tors. eta vs tors. theta energy: -33.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -409.114187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.114187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.114187 (E_RNA) where: Base-Base interactions energy: -235.976 where: short stacking energy: -129.354 Base-Backbone interact. energy: -0.785 local terms energy: -172.352825 where: bonds (distance) C4'-P energy: -38.593 bonds (distance) P-C4' energy: -37.562 flat angles C4'-P-C4' energy: -41.426 flat angles P-C4'-P energy: -33.059 tors. eta vs tors. theta energy: -21.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -319.464195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.464195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.464195 (E_RNA) where: Base-Base interactions energy: -153.285 where: short stacking energy: -96.618 Base-Backbone interact. energy: 0.120 local terms energy: -166.299804 where: bonds (distance) C4'-P energy: -39.190 bonds (distance) P-C4' energy: -48.406 flat angles C4'-P-C4' energy: -48.097 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -10.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -281.266066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.266066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.266066 (E_RNA) where: Base-Base interactions energy: -124.349 where: short stacking energy: -61.604 Base-Backbone interact. energy: -0.677 local terms energy: -156.240384 where: bonds (distance) C4'-P energy: -46.305 bonds (distance) P-C4' energy: -42.941 flat angles C4'-P-C4' energy: -41.094 flat angles P-C4'-P energy: -26.917 tors. eta vs tors. theta energy: 1.018 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: 2 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -235.530630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.530630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.530630 (E_RNA) where: Base-Base interactions energy: -89.009 where: short stacking energy: -56.758 Base-Backbone interact. energy: -0.214 local terms energy: -146.307803 where: bonds (distance) C4'-P energy: -53.294 bonds (distance) P-C4' energy: -44.711 flat angles C4'-P-C4' energy: -39.829 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: 5.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -778.509634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.509634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.509634 (E_RNA) where: Base-Base interactions energy: -521.192 where: short stacking energy: -227.796 Base-Backbone interact. energy: -1.209 local terms energy: -256.109077 where: bonds (distance) C4'-P energy: -53.224 bonds (distance) P-C4' energy: -56.631 flat angles C4'-P-C4' energy: -51.417 flat angles P-C4'-P energy: -38.420 tors. eta vs tors. theta energy: -56.418 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: 10 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -778.600808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.600808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.600808 (E_RNA) where: Base-Base interactions energy: -529.884 where: short stacking energy: -264.867 Base-Backbone interact. energy: -0.355 local terms energy: -248.361638 where: bonds (distance) C4'-P energy: -46.724 bonds (distance) P-C4' energy: -39.534 flat angles C4'-P-C4' energy: -54.525 flat angles P-C4'-P energy: -30.477 tors. eta vs tors. theta energy: -77.102 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: 8 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -716.361692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.361692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.361692 (E_RNA) where: Base-Base interactions energy: -465.075 where: short stacking energy: -240.817 Base-Backbone interact. energy: -0.319 local terms energy: -250.967490 where: bonds (distance) C4'-P energy: -46.809 bonds (distance) P-C4' energy: -48.476 flat angles C4'-P-C4' energy: -47.116 flat angles P-C4'-P energy: -42.185 tors. eta vs tors. theta energy: -66.381 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: 4 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -709.486509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.486509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.486509 (E_RNA) where: Base-Base interactions energy: -483.877 where: short stacking energy: -194.960 Base-Backbone interact. energy: -1.451 local terms energy: -224.158204 where: bonds (distance) C4'-P energy: -38.508 bonds (distance) P-C4' energy: -42.129 flat angles C4'-P-C4' energy: -53.891 flat angles P-C4'-P energy: -36.482 tors. eta vs tors. theta energy: -53.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -666.766680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.766680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.766680 (E_RNA) where: Base-Base interactions energy: -445.930 where: short stacking energy: -202.258 Base-Backbone interact. energy: -0.544 local terms energy: -220.292855 where: bonds (distance) C4'-P energy: -37.108 bonds (distance) P-C4' energy: -40.010 flat angles C4'-P-C4' energy: -53.078 flat angles P-C4'-P energy: -28.372 tors. eta vs tors. theta energy: -61.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -500.572021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.572021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.572021 (E_RNA) where: Base-Base interactions energy: -308.261 where: short stacking energy: -165.179 Base-Backbone interact. energy: -1.495 local terms energy: -190.816411 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -52.509 flat angles C4'-P-C4' energy: -41.394 flat angles P-C4'-P energy: -37.250 tors. eta vs tors. theta energy: -30.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -420.514799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.514799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.514799 (E_RNA) where: Base-Base interactions energy: -236.110 where: short stacking energy: -125.858 Base-Backbone interact. energy: -0.465 local terms energy: -183.939068 where: bonds (distance) C4'-P energy: -46.692 bonds (distance) P-C4' energy: -46.210 flat angles C4'-P-C4' energy: -37.019 flat angles P-C4'-P energy: -28.166 tors. eta vs tors. theta energy: -25.852 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: 9 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -326.780166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.780166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.780166 (E_RNA) where: Base-Base interactions energy: -181.358 where: short stacking energy: -103.483 Base-Backbone interact. energy: -1.302 local terms energy: -144.120002 where: bonds (distance) C4'-P energy: -33.423 bonds (distance) P-C4' energy: -48.082 flat angles C4'-P-C4' energy: -38.044 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: -12.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -294.518736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.518736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.518736 (E_RNA) where: Base-Base interactions energy: -149.855 where: short stacking energy: -101.258 Base-Backbone interact. energy: -0.340 local terms energy: -144.323679 where: bonds (distance) C4'-P energy: -38.507 bonds (distance) P-C4' energy: -48.302 flat angles C4'-P-C4' energy: -45.940 flat angles P-C4'-P energy: -7.027 tors. eta vs tors. theta energy: -4.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -277.481677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.481677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.481677 (E_RNA) where: Base-Base interactions energy: -129.923 where: short stacking energy: -76.634 Base-Backbone interact. energy: -0.116 local terms energy: -147.442251 where: bonds (distance) C4'-P energy: -42.742 bonds (distance) P-C4' energy: -46.730 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -3.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -777.554251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.554251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.554251 (E_RNA) where: Base-Base interactions energy: -534.920 where: short stacking energy: -219.904 Base-Backbone interact. energy: -1.724 local terms energy: -240.910538 where: bonds (distance) C4'-P energy: -48.164 bonds (distance) P-C4' energy: -46.374 flat angles C4'-P-C4' energy: -53.897 flat angles P-C4'-P energy: -34.902 tors. eta vs tors. theta energy: -57.574 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: 10 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -743.413021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.413021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.413021 (E_RNA) where: Base-Base interactions energy: -487.002 where: short stacking energy: -234.688 Base-Backbone interact. energy: 3.054 local terms energy: -259.464755 where: bonds (distance) C4'-P energy: -41.039 bonds (distance) P-C4' energy: -56.810 flat angles C4'-P-C4' energy: -59.239 flat angles P-C4'-P energy: -33.967 tors. eta vs tors. theta energy: -68.411 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: 8 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -738.997767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.997767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.997767 (E_RNA) where: Base-Base interactions energy: -479.830 where: short stacking energy: -235.139 Base-Backbone interact. energy: -0.131 local terms energy: -259.036538 where: bonds (distance) C4'-P energy: -43.791 bonds (distance) P-C4' energy: -47.577 flat angles C4'-P-C4' energy: -57.644 flat angles P-C4'-P energy: -39.750 tors. eta vs tors. theta energy: -70.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -694.295149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.295149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.295149 (E_RNA) where: Base-Base interactions energy: -460.382 where: short stacking energy: -195.787 Base-Backbone interact. energy: -1.270 local terms energy: -232.642587 where: bonds (distance) C4'-P energy: -45.925 bonds (distance) P-C4' energy: -43.769 flat angles C4'-P-C4' energy: -52.192 flat angles P-C4'-P energy: -38.412 tors. eta vs tors. theta energy: -52.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -621.014671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.014671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.014671 (E_RNA) where: Base-Base interactions energy: -394.805 where: short stacking energy: -191.286 Base-Backbone interact. energy: -0.460 local terms energy: -225.750214 where: bonds (distance) C4'-P energy: -50.899 bonds (distance) P-C4' energy: -45.305 flat angles C4'-P-C4' energy: -41.736 flat angles P-C4'-P energy: -35.843 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: 6, replica: 1 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -517.985481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.985481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.985481 (E_RNA) where: Base-Base interactions energy: -309.971 where: short stacking energy: -159.631 Base-Backbone interact. energy: -1.091 local terms energy: -206.923971 where: bonds (distance) C4'-P energy: -47.636 bonds (distance) P-C4' energy: -42.757 flat angles C4'-P-C4' energy: -44.396 flat angles P-C4'-P energy: -30.224 tors. eta vs tors. theta energy: -41.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -414.733575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.733575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.733575 (E_RNA) where: Base-Base interactions energy: -240.739 where: short stacking energy: -134.785 Base-Backbone interact. energy: -0.631 local terms energy: -173.362733 where: bonds (distance) C4'-P energy: -44.698 bonds (distance) P-C4' energy: -35.499 flat angles C4'-P-C4' energy: -41.025 flat angles P-C4'-P energy: -29.201 tors. eta vs tors. theta energy: -22.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -324.750058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.750058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.750058 (E_RNA) where: Base-Base interactions energy: -168.907 where: short stacking energy: -97.388 Base-Backbone interact. energy: -0.609 local terms energy: -155.234504 where: bonds (distance) C4'-P energy: -38.977 bonds (distance) P-C4' energy: -47.679 flat angles C4'-P-C4' energy: -40.816 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -8.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -286.737339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.737339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.737339 (E_RNA) where: Base-Base interactions energy: -143.029 where: short stacking energy: -88.877 Base-Backbone interact. energy: 1.255 local terms energy: -144.962673 where: bonds (distance) C4'-P energy: -36.282 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -39.788 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -11.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -283.549576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.549576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.549576 (E_RNA) where: Base-Base interactions energy: -125.661 where: short stacking energy: -69.791 Base-Backbone interact. energy: 0.340 local terms energy: -158.228588 where: bonds (distance) C4'-P energy: -44.457 bonds (distance) P-C4' energy: -40.041 flat angles C4'-P-C4' energy: -44.046 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -6.012 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: 1, replica: 10 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -801.090288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.090288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.090288 (E_RNA) where: Base-Base interactions energy: -547.653 where: short stacking energy: -264.049 Base-Backbone interact. energy: -0.350 local terms energy: -253.087106 where: bonds (distance) C4'-P energy: -51.376 bonds (distance) P-C4' energy: -43.718 flat angles C4'-P-C4' energy: -55.220 flat angles P-C4'-P energy: -29.085 tors. eta vs tors. theta energy: -73.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -756.612574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.612574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.612574 (E_RNA) where: Base-Base interactions energy: -523.075 where: short stacking energy: -210.433 Base-Backbone interact. energy: -1.180 local terms energy: -232.357628 where: bonds (distance) C4'-P energy: -57.174 bonds (distance) P-C4' energy: -46.545 flat angles C4'-P-C4' energy: -46.517 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -54.629 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: 270 Temperature: 1.000000 Total energy: -731.151782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.151782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.151782 (E_RNA) where: Base-Base interactions energy: -471.689 where: short stacking energy: -235.182 Base-Backbone interact. energy: -0.327 local terms energy: -259.135496 where: bonds (distance) C4'-P energy: -45.808 bonds (distance) P-C4' energy: -49.120 flat angles C4'-P-C4' energy: -55.273 flat angles P-C4'-P energy: -38.993 tors. eta vs tors. theta energy: -69.941 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: 4 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -687.123030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.123030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.123030 (E_RNA) where: Base-Base interactions energy: -467.107 where: short stacking energy: -190.997 Base-Backbone interact. energy: 0.566 local terms energy: -220.582389 where: bonds (distance) C4'-P energy: -45.650 bonds (distance) P-C4' energy: -47.733 flat angles C4'-P-C4' energy: -50.963 flat angles P-C4'-P energy: -36.337 tors. eta vs tors. theta energy: -39.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -591.416793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.416793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.416793 (E_RNA) where: Base-Base interactions energy: -383.240 where: short stacking energy: -177.687 Base-Backbone interact. energy: 2.945 local terms energy: -211.122348 where: bonds (distance) C4'-P energy: -51.400 bonds (distance) P-C4' energy: -31.903 flat angles C4'-P-C4' energy: -52.236 flat angles P-C4'-P energy: -30.622 tors. eta vs tors. theta energy: -44.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -497.869415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.869415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.869415 (E_RNA) where: Base-Base interactions energy: -295.194 where: short stacking energy: -144.805 Base-Backbone interact. energy: 0.099 local terms energy: -202.774226 where: bonds (distance) C4'-P energy: -42.966 bonds (distance) P-C4' energy: -47.377 flat angles C4'-P-C4' energy: -42.259 flat angles P-C4'-P energy: -36.206 tors. eta vs tors. theta energy: -33.966 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: 7, replica: 9 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -374.361930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.361930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.361930 (E_RNA) where: Base-Base interactions energy: -215.996 where: short stacking energy: -147.716 Base-Backbone interact. energy: -0.729 local terms energy: -157.636720 where: bonds (distance) C4'-P energy: -31.399 bonds (distance) P-C4' energy: -32.260 flat angles C4'-P-C4' energy: -42.865 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -32.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -378.602444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.602444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.602444 (E_RNA) where: Base-Base interactions energy: -205.143 where: short stacking energy: -111.305 Base-Backbone interact. energy: -0.623 local terms energy: -172.835894 where: bonds (distance) C4'-P energy: -33.617 bonds (distance) P-C4' energy: -46.583 flat angles C4'-P-C4' energy: -45.192 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -24.286 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: 2 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -308.129627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.129627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.129627 (E_RNA) where: Base-Base interactions energy: -142.747 where: short stacking energy: -89.329 Base-Backbone interact. energy: -0.221 local terms energy: -165.161373 where: bonds (distance) C4'-P energy: -40.541 bonds (distance) P-C4' energy: -50.216 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -34.436 tors. eta vs tors. theta energy: -5.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -268.270522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.270522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.270522 (E_RNA) where: Base-Base interactions energy: -137.058 where: short stacking energy: -76.787 Base-Backbone interact. energy: 1.432 local terms energy: -132.644362 where: bonds (distance) C4'-P energy: -39.447 bonds (distance) P-C4' energy: -41.707 flat angles C4'-P-C4' energy: -40.020 flat angles P-C4'-P energy: -10.796 tors. eta vs tors. theta energy: -0.674 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: 10 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -807.106592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.106592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.106592 (E_RNA) where: Base-Base interactions energy: -540.131 where: short stacking energy: -266.212 Base-Backbone interact. energy: -1.792 local terms energy: -265.183998 where: bonds (distance) C4'-P energy: -50.434 bonds (distance) P-C4' energy: -52.524 flat angles C4'-P-C4' energy: -55.104 flat angles P-C4'-P energy: -29.737 tors. eta vs tors. theta energy: -77.385 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: 2, replica: 3 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -764.969192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.969192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.969192 (E_RNA) where: Base-Base interactions energy: -535.195 where: short stacking energy: -221.693 Base-Backbone interact. energy: 1.458 local terms energy: -231.231618 where: bonds (distance) C4'-P energy: -43.444 bonds (distance) P-C4' energy: -46.313 flat angles C4'-P-C4' energy: -57.917 flat angles P-C4'-P energy: -29.128 tors. eta vs tors. theta energy: -54.428 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: 8 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -727.650208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.650208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.650208 (E_RNA) where: Base-Base interactions energy: -477.546 where: short stacking energy: -237.472 Base-Backbone interact. energy: -0.357 local terms energy: -249.747403 where: bonds (distance) C4'-P energy: -35.720 bonds (distance) P-C4' energy: -51.463 flat angles C4'-P-C4' energy: -51.194 flat angles P-C4'-P energy: -40.995 tors. eta vs tors. theta energy: -70.376 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: 4 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -689.287070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.287070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.287070 (E_RNA) where: Base-Base interactions energy: -457.211 where: short stacking energy: -207.006 Base-Backbone interact. energy: 0.128 local terms energy: -232.203902 where: bonds (distance) C4'-P energy: -43.418 bonds (distance) P-C4' energy: -48.510 flat angles C4'-P-C4' energy: -47.637 flat angles P-C4'-P energy: -34.358 tors. eta vs tors. theta energy: -58.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -607.563007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.563007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.563007 (E_RNA) where: Base-Base interactions energy: -395.107 where: short stacking energy: -202.112 Base-Backbone interact. energy: -0.374 local terms energy: -212.081903 where: bonds (distance) C4'-P energy: -39.456 bonds (distance) P-C4' energy: -49.673 flat angles C4'-P-C4' energy: -41.611 flat angles P-C4'-P energy: -31.049 tors. eta vs tors. theta energy: -50.293 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: 1 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -543.555923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.555923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.555923 (E_RNA) where: Base-Base interactions energy: -339.448 where: short stacking energy: -176.516 Base-Backbone interact. energy: -0.753 local terms energy: -203.354872 where: bonds (distance) C4'-P energy: -36.983 bonds (distance) P-C4' energy: -46.256 flat angles C4'-P-C4' energy: -50.948 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -44.446 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: 9 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -353.497568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.497568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.497568 (E_RNA) where: Base-Base interactions energy: -184.486 where: short stacking energy: -104.421 Base-Backbone interact. energy: -1.091 local terms energy: -167.921097 where: bonds (distance) C4'-P energy: -45.103 bonds (distance) P-C4' energy: -45.683 flat angles C4'-P-C4' energy: -35.425 flat angles P-C4'-P energy: -33.015 tors. eta vs tors. theta energy: -8.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -387.531526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.531526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.531526 (E_RNA) where: Base-Base interactions energy: -199.143 where: short stacking energy: -113.271 Base-Backbone interact. energy: 0.287 local terms energy: -188.675654 where: bonds (distance) C4'-P energy: -47.710 bonds (distance) P-C4' energy: -47.036 flat angles C4'-P-C4' energy: -50.649 flat angles P-C4'-P energy: -23.548 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: 9, replica: 2 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -305.947349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.947349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.947349 (E_RNA) where: Base-Base interactions energy: -163.102 where: short stacking energy: -99.079 Base-Backbone interact. energy: -1.372 local terms energy: -141.473742 where: bonds (distance) C4'-P energy: -32.726 bonds (distance) P-C4' energy: -47.920 flat angles C4'-P-C4' energy: -40.327 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -1.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -270.031089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.031089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.031089 (E_RNA) where: Base-Base interactions energy: -142.687 where: short stacking energy: -77.981 Base-Backbone interact. energy: 0.400 local terms energy: -127.744795 where: bonds (distance) C4'-P energy: -38.204 bonds (distance) P-C4' energy: -41.773 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: 4.249 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: 1, replica: 3 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -776.640169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.640169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.640169 (E_RNA) where: Base-Base interactions energy: -534.352 where: short stacking energy: -226.112 Base-Backbone interact. energy: 0.263 local terms energy: -242.550986 where: bonds (distance) C4'-P energy: -47.565 bonds (distance) P-C4' energy: -54.396 flat angles C4'-P-C4' energy: -61.802 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -55.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -793.884473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.884473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.884473 (E_RNA) where: Base-Base interactions energy: -531.900 where: short stacking energy: -253.147 Base-Backbone interact. energy: -0.891 local terms energy: -261.093354 where: bonds (distance) C4'-P energy: -45.604 bonds (distance) P-C4' energy: -45.313 flat angles C4'-P-C4' energy: -54.566 flat angles P-C4'-P energy: -33.948 tors. eta vs tors. theta energy: -81.662 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: 272 Temperature: 1.000000 Total energy: -715.539266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.539266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.539266 (E_RNA) where: Base-Base interactions energy: -456.077 where: short stacking energy: -237.694 Base-Backbone interact. energy: -2.380 local terms energy: -257.081870 where: bonds (distance) C4'-P energy: -53.097 bonds (distance) P-C4' energy: -48.938 flat angles C4'-P-C4' energy: -50.150 flat angles P-C4'-P energy: -36.265 tors. eta vs tors. theta energy: -68.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -694.697225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.697225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.697225 (E_RNA) where: Base-Base interactions energy: -456.113 where: short stacking energy: -207.276 Base-Backbone interact. energy: -0.547 local terms energy: -238.037966 where: bonds (distance) C4'-P energy: -52.094 bonds (distance) P-C4' energy: -45.942 flat angles C4'-P-C4' energy: -49.508 flat angles P-C4'-P energy: -30.155 tors. eta vs tors. theta energy: -60.339 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: 5, replica: 7 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -590.177157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.177157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.177157 (E_RNA) where: Base-Base interactions energy: -368.642 where: short stacking energy: -175.418 Base-Backbone interact. energy: -1.576 local terms energy: -219.959218 where: bonds (distance) C4'-P energy: -38.852 bonds (distance) P-C4' energy: -48.771 flat angles C4'-P-C4' energy: -50.143 flat angles P-C4'-P energy: -33.423 tors. eta vs tors. theta energy: -48.770 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: 6, replica: 1 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -519.530316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.530316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.530316 (E_RNA) where: Base-Base interactions energy: -326.474 where: short stacking energy: -159.802 Base-Backbone interact. energy: 0.414 local terms energy: -193.470154 where: bonds (distance) C4'-P energy: -36.772 bonds (distance) P-C4' energy: -47.185 flat angles C4'-P-C4' energy: -36.992 flat angles P-C4'-P energy: -30.459 tors. eta vs tors. theta energy: -42.062 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: 6 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -401.637964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.637964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.637964 (E_RNA) where: Base-Base interactions energy: -214.929 where: short stacking energy: -124.741 Base-Backbone interact. energy: -2.280 local terms energy: -184.428622 where: bonds (distance) C4'-P energy: -43.591 bonds (distance) P-C4' energy: -53.779 flat angles C4'-P-C4' energy: -44.748 flat angles P-C4'-P energy: -29.864 tors. eta vs tors. theta energy: -12.446 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: 9 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -325.471124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.471124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.471124 (E_RNA) where: Base-Base interactions energy: -153.627 where: short stacking energy: -90.126 Base-Backbone interact. energy: -0.736 local terms energy: -171.109032 where: bonds (distance) C4'-P energy: -43.659 bonds (distance) P-C4' energy: -48.858 flat angles C4'-P-C4' energy: -35.556 flat angles P-C4'-P energy: -32.626 tors. eta vs tors. theta energy: -10.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -314.678524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.678524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.678524 (E_RNA) where: Base-Base interactions energy: -147.848 where: short stacking energy: -74.872 Base-Backbone interact. energy: -0.822 local terms energy: -166.008541 where: bonds (distance) C4'-P energy: -46.994 bonds (distance) P-C4' energy: -56.383 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -14.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -273.242005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.242005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.242005 (E_RNA) where: Base-Base interactions energy: -130.814 where: short stacking energy: -74.163 Base-Backbone interact. energy: 0.119 local terms energy: -142.547650 where: bonds (distance) C4'-P energy: -46.197 bonds (distance) P-C4' energy: -46.525 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: 6.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -768.558760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.558760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.558760 (E_RNA) where: Base-Base interactions energy: -528.087 where: short stacking energy: -232.271 Base-Backbone interact. energy: 0.224 local terms energy: -240.695819 where: bonds (distance) C4'-P energy: -45.912 bonds (distance) P-C4' energy: -49.386 flat angles C4'-P-C4' energy: -56.988 flat angles P-C4'-P energy: -30.414 tors. eta vs tors. theta energy: -57.995 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: 2, replica: 10 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -795.488731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.488731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.488731 (E_RNA) where: Base-Base interactions energy: -528.829 where: short stacking energy: -263.001 Base-Backbone interact. energy: 0.276 local terms energy: -266.936101 where: bonds (distance) C4'-P energy: -53.073 bonds (distance) P-C4' energy: -38.906 flat angles C4'-P-C4' energy: -55.837 flat angles P-C4'-P energy: -41.077 tors. eta vs tors. theta energy: -78.042 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: 8 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -699.692848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.692848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.692848 (E_RNA) where: Base-Base interactions energy: -447.528 where: short stacking energy: -216.969 Base-Backbone interact. energy: -0.176 local terms energy: -251.989324 where: bonds (distance) C4'-P energy: -41.850 bonds (distance) P-C4' energy: -47.208 flat angles C4'-P-C4' energy: -58.328 flat angles P-C4'-P energy: -41.789 tors. eta vs tors. theta energy: -62.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -670.890742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.890742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.890742 (E_RNA) where: Base-Base interactions energy: -450.817 where: short stacking energy: -207.727 Base-Backbone interact. energy: -0.656 local terms energy: -219.418072 where: bonds (distance) C4'-P energy: -35.253 bonds (distance) P-C4' energy: -53.142 flat angles C4'-P-C4' energy: -52.906 flat angles P-C4'-P energy: -27.251 tors. eta vs tors. theta energy: -50.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -576.335699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.335699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.335699 (E_RNA) where: Base-Base interactions energy: -354.144 where: short stacking energy: -176.990 Base-Backbone interact. energy: -1.905 local terms energy: -220.287112 where: bonds (distance) C4'-P energy: -48.592 bonds (distance) P-C4' energy: -44.723 flat angles C4'-P-C4' energy: -47.300 flat angles P-C4'-P energy: -33.707 tors. eta vs tors. theta energy: -45.965 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: 1 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -522.504303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.504303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.504303 (E_RNA) where: Base-Base interactions energy: -327.361 where: short stacking energy: -165.148 Base-Backbone interact. energy: -1.064 local terms energy: -194.079474 where: bonds (distance) C4'-P energy: -44.619 bonds (distance) P-C4' energy: -50.106 flat angles C4'-P-C4' energy: -41.921 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -37.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -379.732750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.732750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.732750 (E_RNA) where: Base-Base interactions energy: -200.200 where: short stacking energy: -97.852 Base-Backbone interact. energy: -1.126 local terms energy: -178.407058 where: bonds (distance) C4'-P energy: -43.137 bonds (distance) P-C4' energy: -46.617 flat angles C4'-P-C4' energy: -46.811 flat angles P-C4'-P energy: -27.306 tors. eta vs tors. theta energy: -14.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -291.453642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.453642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.453642 (E_RNA) where: Base-Base interactions energy: -155.432 where: short stacking energy: -78.559 Base-Backbone interact. energy: 3.254 local terms energy: -139.276054 where: bonds (distance) C4'-P energy: -46.104 bonds (distance) P-C4' energy: -47.938 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: 8.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -313.753286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.753286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.753286 (E_RNA) where: Base-Base interactions energy: -153.407 where: short stacking energy: -105.909 Base-Backbone interact. energy: -0.078 local terms energy: -160.268771 where: bonds (distance) C4'-P energy: -40.984 bonds (distance) P-C4' energy: -38.161 flat angles C4'-P-C4' energy: -39.312 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -20.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -285.662686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.662686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.662686 (E_RNA) where: Base-Base interactions energy: -132.699 where: short stacking energy: -82.453 Base-Backbone interact. energy: -1.998 local terms energy: -150.965615 where: bonds (distance) C4'-P energy: -40.788 bonds (distance) P-C4' energy: -42.823 flat angles C4'-P-C4' energy: -36.213 flat angles P-C4'-P energy: -27.985 tors. eta vs tors. theta energy: -3.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -836.733256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.733256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.733256 (E_RNA) where: Base-Base interactions energy: -553.010 where: short stacking energy: -258.964 Base-Backbone interact. energy: -0.971 local terms energy: -282.752660 where: bonds (distance) C4'-P energy: -60.512 bonds (distance) P-C4' energy: -44.917 flat angles C4'-P-C4' energy: -59.965 flat angles P-C4'-P energy: -39.331 tors. eta vs tors. theta energy: -78.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -744.957802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.957802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.957802 (E_RNA) where: Base-Base interactions energy: -505.293 where: short stacking energy: -215.873 Base-Backbone interact. energy: -0.995 local terms energy: -238.670101 where: bonds (distance) C4'-P energy: -48.451 bonds (distance) P-C4' energy: -56.859 flat angles C4'-P-C4' energy: -46.901 flat angles P-C4'-P energy: -28.930 tors. eta vs tors. theta energy: -57.528 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: 3, replica: 4 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -680.431018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.431018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.431018 (E_RNA) where: Base-Base interactions energy: -454.664 where: short stacking energy: -203.759 Base-Backbone interact. energy: -0.231 local terms energy: -225.536439 where: bonds (distance) C4'-P energy: -45.734 bonds (distance) P-C4' energy: -50.147 flat angles C4'-P-C4' energy: -44.963 flat angles P-C4'-P energy: -30.566 tors. eta vs tors. theta energy: -54.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -682.356156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.356156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.356156 (E_RNA) where: Base-Base interactions energy: -424.435 where: short stacking energy: -218.245 Base-Backbone interact. energy: -0.460 local terms energy: -257.461348 where: bonds (distance) C4'-P energy: -53.112 bonds (distance) P-C4' energy: -48.699 flat angles C4'-P-C4' energy: -53.050 flat angles P-C4'-P energy: -38.548 tors. eta vs tors. theta energy: -64.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -545.874227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.874227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.874227 (E_RNA) where: Base-Base interactions energy: -339.274 where: short stacking energy: -171.335 Base-Backbone interact. energy: 7.529 local terms energy: -214.129343 where: bonds (distance) C4'-P energy: -47.056 bonds (distance) P-C4' energy: -57.280 flat angles C4'-P-C4' energy: -42.626 flat angles P-C4'-P energy: -30.109 tors. eta vs tors. theta energy: -37.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -511.146123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.146123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.146123 (E_RNA) where: Base-Base interactions energy: -321.920 where: short stacking energy: -168.414 Base-Backbone interact. energy: 1.404 local terms energy: -190.630150 where: bonds (distance) C4'-P energy: -42.159 bonds (distance) P-C4' energy: -35.323 flat angles C4'-P-C4' energy: -41.198 flat angles P-C4'-P energy: -28.019 tors. eta vs tors. theta energy: -43.931 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: 6 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -398.670729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.670729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.670729 (E_RNA) where: Base-Base interactions energy: -229.873 where: short stacking energy: -124.407 Base-Backbone interact. energy: 1.561 local terms energy: -170.358709 where: bonds (distance) C4'-P energy: -29.702 bonds (distance) P-C4' energy: -49.776 flat angles C4'-P-C4' energy: -38.517 flat angles P-C4'-P energy: -29.871 tors. eta vs tors. theta energy: -22.493 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: 8, replica: 9 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -321.459752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.459752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.459752 (E_RNA) where: Base-Base interactions energy: -165.101 where: short stacking energy: -111.888 Base-Backbone interact. energy: 0.990 local terms energy: -157.348497 where: bonds (distance) C4'-P energy: -40.739 bonds (distance) P-C4' energy: -42.026 flat angles C4'-P-C4' energy: -36.350 flat angles P-C4'-P energy: -28.399 tors. eta vs tors. theta energy: -9.835 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: 9, replica: 2 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -312.797093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.797093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.797093 (E_RNA) where: Base-Base interactions energy: -156.955 where: short stacking energy: -104.620 Base-Backbone interact. energy: 2.967 local terms energy: -158.808433 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -43.117 flat angles C4'-P-C4' energy: -41.591 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -15.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -266.614259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.614259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.614259 (E_RNA) where: Base-Base interactions energy: -132.488 where: short stacking energy: -74.089 Base-Backbone interact. energy: -1.079 local terms energy: -133.047266 where: bonds (distance) C4'-P energy: -36.089 bonds (distance) P-C4' energy: -42.378 flat angles C4'-P-C4' energy: -35.279 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -6.798 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: 1, replica: 10 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -822.528362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.528362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.528362 (E_RNA) where: Base-Base interactions energy: -531.128 where: short stacking energy: -255.660 Base-Backbone interact. energy: -0.784 local terms energy: -290.616376 where: bonds (distance) C4'-P energy: -51.650 bonds (distance) P-C4' energy: -50.034 flat angles C4'-P-C4' energy: -59.300 flat angles P-C4'-P energy: -44.756 tors. eta vs tors. theta energy: -84.877 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: 3 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -791.337684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.337684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.337684 (E_RNA) where: Base-Base interactions energy: -554.946 where: short stacking energy: -225.023 Base-Backbone interact. energy: -1.329 local terms energy: -235.062579 where: bonds (distance) C4'-P energy: -49.014 bonds (distance) P-C4' energy: -49.650 flat angles C4'-P-C4' energy: -54.230 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -57.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -689.820211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.820211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.820211 (E_RNA) where: Base-Base interactions energy: -458.543 where: short stacking energy: -199.944 Base-Backbone interact. energy: -0.723 local terms energy: -230.553642 where: bonds (distance) C4'-P energy: -51.235 bonds (distance) P-C4' energy: -48.849 flat angles C4'-P-C4' energy: -47.426 flat angles P-C4'-P energy: -30.279 tors. eta vs tors. theta energy: -52.764 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: 8 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -666.341538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.341538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.341538 (E_RNA) where: Base-Base interactions energy: -419.805 where: short stacking energy: -214.233 Base-Backbone interact. energy: -0.331 local terms energy: -246.205241 where: bonds (distance) C4'-P energy: -34.725 bonds (distance) P-C4' energy: -53.366 flat angles C4'-P-C4' energy: -50.197 flat angles P-C4'-P energy: -38.170 tors. eta vs tors. theta energy: -69.748 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: 7 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -562.573183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.573183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.573183 (E_RNA) where: Base-Base interactions energy: -340.748 where: short stacking energy: -175.954 Base-Backbone interact. energy: 2.183 local terms energy: -224.008930 where: bonds (distance) C4'-P energy: -45.161 bonds (distance) P-C4' energy: -50.175 flat angles C4'-P-C4' energy: -51.863 flat angles P-C4'-P energy: -33.841 tors. eta vs tors. theta energy: -42.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -489.378230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.378230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.378230 (E_RNA) where: Base-Base interactions energy: -301.270 where: short stacking energy: -141.043 Base-Backbone interact. energy: 0.896 local terms energy: -189.003920 where: bonds (distance) C4'-P energy: -49.382 bonds (distance) P-C4' energy: -43.232 flat angles C4'-P-C4' energy: -44.761 flat angles P-C4'-P energy: -29.935 tors. eta vs tors. theta energy: -21.693 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: 6 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -405.104568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.104568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.104568 (E_RNA) where: Base-Base interactions energy: -215.568 where: short stacking energy: -121.610 Base-Backbone interact. energy: -3.052 local terms energy: -186.484034 where: bonds (distance) C4'-P energy: -33.933 bonds (distance) P-C4' energy: -49.012 flat angles C4'-P-C4' energy: -44.306 flat angles P-C4'-P energy: -29.454 tors. eta vs tors. theta energy: -29.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -314.483428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.483428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.483428 (E_RNA) where: Base-Base interactions energy: -164.621 where: short stacking energy: -105.170 Base-Backbone interact. energy: -0.941 local terms energy: -148.921546 where: bonds (distance) C4'-P energy: -33.852 bonds (distance) P-C4' energy: -41.176 flat angles C4'-P-C4' energy: -45.613 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -5.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -305.447955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.447955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.447955 (E_RNA) where: Base-Base interactions energy: -146.805 where: short stacking energy: -101.199 Base-Backbone interact. energy: -0.841 local terms energy: -157.802421 where: bonds (distance) C4'-P energy: -34.594 bonds (distance) P-C4' energy: -55.441 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -14.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -262.219334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.219334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.219334 (E_RNA) where: Base-Base interactions energy: -127.965 where: short stacking energy: -79.996 Base-Backbone interact. energy: -1.158 local terms energy: -133.096057 where: bonds (distance) C4'-P energy: -43.314 bonds (distance) P-C4' energy: -39.332 flat angles C4'-P-C4' energy: -38.977 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: 2.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -800.856589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.856589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.856589 (E_RNA) where: Base-Base interactions energy: -552.501 where: short stacking energy: -237.505 Base-Backbone interact. energy: -0.976 local terms energy: -247.379276 where: bonds (distance) C4'-P energy: -49.847 bonds (distance) P-C4' energy: -49.546 flat angles C4'-P-C4' energy: -50.158 flat angles P-C4'-P energy: -38.347 tors. eta vs tors. theta energy: -59.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -809.460052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.460052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.460052 (E_RNA) where: Base-Base interactions energy: -538.309 where: short stacking energy: -258.482 Base-Backbone interact. energy: -0.467 local terms energy: -270.684678 where: bonds (distance) C4'-P energy: -50.113 bonds (distance) P-C4' energy: -46.351 flat angles C4'-P-C4' energy: -54.002 flat angles P-C4'-P energy: -38.494 tors. eta vs tors. theta energy: -81.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -698.257229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.257229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.257229 (E_RNA) where: Base-Base interactions energy: -444.302 where: short stacking energy: -232.787 Base-Backbone interact. energy: -0.318 local terms energy: -253.638087 where: bonds (distance) C4'-P energy: -39.016 bonds (distance) P-C4' energy: -51.177 flat angles C4'-P-C4' energy: -56.080 flat angles P-C4'-P energy: -38.372 tors. eta vs tors. theta energy: -68.993 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: 4 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -713.008139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.008139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.008139 (E_RNA) where: Base-Base interactions energy: -491.971 where: short stacking energy: -220.882 Base-Backbone interact. energy: 0.797 local terms energy: -221.833721 where: bonds (distance) C4'-P energy: -49.372 bonds (distance) P-C4' energy: -45.692 flat angles C4'-P-C4' energy: -42.472 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -57.345 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: 5, replica: 7 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -572.536381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.536381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.536381 (E_RNA) where: Base-Base interactions energy: -353.769 where: short stacking energy: -166.446 Base-Backbone interact. energy: -1.005 local terms energy: -217.762252 where: bonds (distance) C4'-P energy: -45.934 bonds (distance) P-C4' energy: -53.001 flat angles C4'-P-C4' energy: -48.925 flat angles P-C4'-P energy: -27.606 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: 6, replica: 1 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -498.598141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.598141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.598141 (E_RNA) where: Base-Base interactions energy: -303.577 where: short stacking energy: -149.590 Base-Backbone interact. energy: -0.122 local terms energy: -194.899393 where: bonds (distance) C4'-P energy: -41.810 bonds (distance) P-C4' energy: -47.114 flat angles C4'-P-C4' energy: -39.106 flat angles P-C4'-P energy: -34.261 tors. eta vs tors. theta energy: -32.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -430.508008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.508008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.508008 (E_RNA) where: Base-Base interactions energy: -226.600 where: short stacking energy: -125.402 Base-Backbone interact. energy: -0.708 local terms energy: -203.199934 where: bonds (distance) C4'-P energy: -50.303 bonds (distance) P-C4' energy: -52.885 flat angles C4'-P-C4' energy: -39.310 flat angles P-C4'-P energy: -33.674 tors. eta vs tors. theta energy: -27.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -302.843232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.843232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.843232 (E_RNA) where: Base-Base interactions energy: -156.767 where: short stacking energy: -102.450 Base-Backbone interact. energy: -1.051 local terms energy: -145.025305 where: bonds (distance) C4'-P energy: -36.535 bonds (distance) P-C4' energy: -35.526 flat angles C4'-P-C4' energy: -40.691 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -8.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -282.936267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.936267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.936267 (E_RNA) where: Base-Base interactions energy: -140.430 where: short stacking energy: -73.288 Base-Backbone interact. energy: -1.112 local terms energy: -141.394520 where: bonds (distance) C4'-P energy: -36.781 bonds (distance) P-C4' energy: -39.529 flat angles C4'-P-C4' energy: -35.486 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -3.806 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: 10, replica: 9 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -303.457953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.457953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.457953 (E_RNA) where: Base-Base interactions energy: -158.823 where: short stacking energy: -82.781 Base-Backbone interact. energy: -2.084 local terms energy: -142.551352 where: bonds (distance) C4'-P energy: -34.263 bonds (distance) P-C4' energy: -41.061 flat angles C4'-P-C4' energy: -38.495 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -4.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -806.443029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.443029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.443029 (E_RNA) where: Base-Base interactions energy: -551.605 where: short stacking energy: -245.183 Base-Backbone interact. energy: 1.874 local terms energy: -256.711849 where: bonds (distance) C4'-P energy: -52.526 bonds (distance) P-C4' energy: -44.438 flat angles C4'-P-C4' energy: -59.225 flat angles P-C4'-P energy: -32.246 tors. eta vs tors. theta energy: -68.278 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: 10 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -789.394965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.394965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.394965 (E_RNA) where: Base-Base interactions energy: -536.609 where: short stacking energy: -239.585 Base-Backbone interact. energy: 2.629 local terms energy: -255.414904 where: bonds (distance) C4'-P energy: -44.266 bonds (distance) P-C4' energy: -51.311 flat angles C4'-P-C4' energy: -51.356 flat angles P-C4'-P energy: -34.326 tors. eta vs tors. theta energy: -74.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -676.441001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.441001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.441001 (E_RNA) where: Base-Base interactions energy: -436.818 where: short stacking energy: -230.459 Base-Backbone interact. energy: -0.124 local terms energy: -239.498871 where: bonds (distance) C4'-P energy: -47.105 bonds (distance) P-C4' energy: -44.986 flat angles C4'-P-C4' energy: -48.227 flat angles P-C4'-P energy: -31.730 tors. eta vs tors. theta energy: -67.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -709.357446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.357446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.357446 (E_RNA) where: Base-Base interactions energy: -486.296 where: short stacking energy: -210.021 Base-Backbone interact. energy: -0.060 local terms energy: -223.001149 where: bonds (distance) C4'-P energy: -38.382 bonds (distance) P-C4' energy: -46.552 flat angles C4'-P-C4' energy: -51.152 flat angles P-C4'-P energy: -34.200 tors. eta vs tors. theta energy: -52.716 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: 277 Temperature: 1.100000 Total energy: -554.863815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.863815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.863815 (E_RNA) where: Base-Base interactions energy: -339.743 where: short stacking energy: -177.040 Base-Backbone interact. energy: 1.314 local terms energy: -216.434665 where: bonds (distance) C4'-P energy: -45.512 bonds (distance) P-C4' energy: -42.739 flat angles C4'-P-C4' energy: -48.091 flat angles P-C4'-P energy: -30.357 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -430.412955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.412955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.412955 (E_RNA) where: Base-Base interactions energy: -239.655 where: short stacking energy: -119.734 Base-Backbone interact. energy: 0.905 local terms energy: -191.662362 where: bonds (distance) C4'-P energy: -43.534 bonds (distance) P-C4' energy: -49.666 flat angles C4'-P-C4' energy: -41.409 flat angles P-C4'-P energy: -33.817 tors. eta vs tors. theta energy: -23.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -490.920751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.920751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.920751 (E_RNA) where: Base-Base interactions energy: -299.375 where: short stacking energy: -135.150 Base-Backbone interact. energy: -1.063 local terms energy: -190.483135 where: bonds (distance) C4'-P energy: -46.004 bonds (distance) P-C4' energy: -40.366 flat angles C4'-P-C4' energy: -50.483 flat angles P-C4'-P energy: -32.831 tors. eta vs tors. theta energy: -20.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -296.959457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.959457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.959457 (E_RNA) where: Base-Base interactions energy: -154.935 where: short stacking energy: -87.043 Base-Backbone interact. energy: -1.878 local terms energy: -140.146582 where: bonds (distance) C4'-P energy: -40.747 bonds (distance) P-C4' energy: -41.845 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -5.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -296.019190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.019190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.019190 (E_RNA) where: Base-Base interactions energy: -128.348 where: short stacking energy: -80.177 Base-Backbone interact. energy: -0.341 local terms energy: -167.330391 where: bonds (distance) C4'-P energy: -46.225 bonds (distance) P-C4' energy: -49.285 flat angles C4'-P-C4' energy: -40.709 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -8.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -327.233145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.233145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.233145 (E_RNA) where: Base-Base interactions energy: -156.546 where: short stacking energy: -83.580 Base-Backbone interact. energy: 0.841 local terms energy: -171.527988 where: bonds (distance) C4'-P energy: -46.163 bonds (distance) P-C4' energy: -48.087 flat angles C4'-P-C4' energy: -51.425 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -2.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -808.575140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.575140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.575140 (E_RNA) where: Base-Base interactions energy: -539.540 where: short stacking energy: -254.998 Base-Backbone interact. energy: -0.471 local terms energy: -268.563525 where: bonds (distance) C4'-P energy: -50.571 bonds (distance) P-C4' energy: -54.467 flat angles C4'-P-C4' energy: -47.024 flat angles P-C4'-P energy: -37.862 tors. eta vs tors. theta energy: -78.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -772.591655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.591655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.591655 (E_RNA) where: Base-Base interactions energy: -522.512 where: short stacking energy: -234.671 Base-Backbone interact. energy: 0.071 local terms energy: -250.151459 where: bonds (distance) C4'-P energy: -47.761 bonds (distance) P-C4' energy: -57.070 flat angles C4'-P-C4' energy: -53.177 flat angles P-C4'-P energy: -28.386 tors. eta vs tors. theta energy: -63.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -708.735601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.735601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.735601 (E_RNA) where: Base-Base interactions energy: -483.542 where: short stacking energy: -197.334 Base-Backbone interact. energy: 1.400 local terms energy: -226.593782 where: bonds (distance) C4'-P energy: -40.510 bonds (distance) P-C4' energy: -48.979 flat angles C4'-P-C4' energy: -48.770 flat angles P-C4'-P energy: -37.325 tors. eta vs tors. theta energy: -51.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -659.793569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.793569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.793569 (E_RNA) where: Base-Base interactions energy: -432.147 where: short stacking energy: -210.493 Base-Backbone interact. energy: -0.096 local terms energy: -227.549822 where: bonds (distance) C4'-P energy: -40.568 bonds (distance) P-C4' energy: -46.134 flat angles C4'-P-C4' energy: -50.545 flat angles P-C4'-P energy: -30.924 tors. eta vs tors. theta energy: -59.379 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: 7 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -566.239724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.239724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.239724 (E_RNA) where: Base-Base interactions energy: -356.199 where: short stacking energy: -168.844 Base-Backbone interact. energy: -0.312 local terms energy: -209.728677 where: bonds (distance) C4'-P energy: -51.385 bonds (distance) P-C4' energy: -52.203 flat angles C4'-P-C4' energy: -39.996 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -41.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -427.011504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.011504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.011504 (E_RNA) where: Base-Base interactions energy: -254.891 where: short stacking energy: -124.314 Base-Backbone interact. energy: 1.062 local terms energy: -173.182441 where: bonds (distance) C4'-P energy: -34.921 bonds (distance) P-C4' energy: -38.400 flat angles C4'-P-C4' energy: -42.881 flat angles P-C4'-P energy: -30.385 tors. eta vs tors. theta energy: -26.596 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: 7, replica: 1 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -516.881624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.881624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.881624 (E_RNA) where: Base-Base interactions energy: -310.658 where: short stacking energy: -143.286 Base-Backbone interact. energy: 3.725 local terms energy: -209.948028 where: bonds (distance) C4'-P energy: -38.223 bonds (distance) P-C4' energy: -50.328 flat angles C4'-P-C4' energy: -52.002 flat angles P-C4'-P energy: -35.477 tors. eta vs tors. theta energy: -33.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -306.221807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.221807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.221807 (E_RNA) where: Base-Base interactions energy: -136.558 where: short stacking energy: -75.970 Base-Backbone interact. energy: -1.737 local terms energy: -167.926502 where: bonds (distance) C4'-P energy: -44.943 bonds (distance) P-C4' energy: -52.423 flat angles C4'-P-C4' energy: -38.550 flat angles P-C4'-P energy: -29.132 tors. eta vs tors. theta energy: -2.879 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: 9 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -291.632056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.632056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.632056 (E_RNA) where: Base-Base interactions energy: -145.009 where: short stacking energy: -94.209 Base-Backbone interact. energy: 1.147 local terms energy: -147.769998 where: bonds (distance) C4'-P energy: -41.502 bonds (distance) P-C4' energy: -41.094 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -13.968 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: 10, replica: 2 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -266.051913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.051913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.051913 (E_RNA) where: Base-Base interactions energy: -120.286 where: short stacking energy: -69.292 Base-Backbone interact. energy: -0.100 local terms energy: -145.665703 where: bonds (distance) C4'-P energy: -48.435 bonds (distance) P-C4' energy: -44.897 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -3.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -815.568795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.568795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.568795 (E_RNA) where: Base-Base interactions energy: -552.014 where: short stacking energy: -261.974 Base-Backbone interact. energy: -0.467 local terms energy: -263.088514 where: bonds (distance) C4'-P energy: -44.916 bonds (distance) P-C4' energy: -49.912 flat angles C4'-P-C4' energy: -49.954 flat angles P-C4'-P energy: -36.775 tors. eta vs tors. theta energy: -81.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -759.268200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.268200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.268200 (E_RNA) where: Base-Base interactions energy: -507.835 where: short stacking energy: -218.647 Base-Backbone interact. energy: 1.698 local terms energy: -253.130682 where: bonds (distance) C4'-P energy: -51.055 bonds (distance) P-C4' energy: -50.587 flat angles C4'-P-C4' energy: -53.161 flat angles P-C4'-P energy: -33.326 tors. eta vs tors. theta energy: -65.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -715.358482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.358482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.358482 (E_RNA) where: Base-Base interactions energy: -476.022 where: short stacking energy: -206.483 Base-Backbone interact. energy: -1.023 local terms energy: -238.312751 where: bonds (distance) C4'-P energy: -44.367 bonds (distance) P-C4' energy: -44.833 flat angles C4'-P-C4' energy: -59.607 flat angles P-C4'-P energy: -31.062 tors. eta vs tors. theta energy: -58.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -675.916169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.916169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.916169 (E_RNA) where: Base-Base interactions energy: -443.822 where: short stacking energy: -204.386 Base-Backbone interact. energy: 0.800 local terms energy: -232.893795 where: bonds (distance) C4'-P energy: -40.377 bonds (distance) P-C4' energy: -50.912 flat angles C4'-P-C4' energy: -45.471 flat angles P-C4'-P energy: -39.382 tors. eta vs tors. theta energy: -56.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -547.807848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.807848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.807848 (E_RNA) where: Base-Base interactions energy: -331.734 where: short stacking energy: -155.791 Base-Backbone interact. energy: -0.378 local terms energy: -215.696408 where: bonds (distance) C4'-P energy: -51.893 bonds (distance) P-C4' energy: -45.271 flat angles C4'-P-C4' energy: -51.161 flat angles P-C4'-P energy: -30.551 tors. eta vs tors. theta energy: -36.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -549.868736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.868736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.868736 (E_RNA) where: Base-Base interactions energy: -358.182 where: short stacking energy: -157.400 Base-Backbone interact. energy: -2.205 local terms energy: -189.481579 where: bonds (distance) C4'-P energy: -43.658 bonds (distance) P-C4' energy: -37.798 flat angles C4'-P-C4' energy: -40.956 flat angles P-C4'-P energy: -34.658 tors. eta vs tors. theta energy: -32.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -389.299440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.299440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.299440 (E_RNA) where: Base-Base interactions energy: -223.660 where: short stacking energy: -121.243 Base-Backbone interact. energy: 0.993 local terms energy: -166.632941 where: bonds (distance) C4'-P energy: -42.789 bonds (distance) P-C4' energy: -44.864 flat angles C4'-P-C4' energy: -38.982 flat angles P-C4'-P energy: -29.022 tors. eta vs tors. theta energy: -10.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -312.757859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.757859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.757859 (E_RNA) where: Base-Base interactions energy: -146.280 where: short stacking energy: -100.182 Base-Backbone interact. energy: -0.403 local terms energy: -166.075037 where: bonds (distance) C4'-P energy: -45.342 bonds (distance) P-C4' energy: -45.921 flat angles C4'-P-C4' energy: -36.195 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -19.880 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: 5 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -306.042224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.042224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.042224 (E_RNA) where: Base-Base interactions energy: -159.717 where: short stacking energy: -94.667 Base-Backbone interact. energy: -0.407 local terms energy: -145.917758 where: bonds (distance) C4'-P energy: -38.801 bonds (distance) P-C4' energy: -40.070 flat angles C4'-P-C4' energy: -36.874 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -6.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -269.745484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.745484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.745484 (E_RNA) where: Base-Base interactions energy: -131.788 where: short stacking energy: -69.423 Base-Backbone interact. energy: -1.363 local terms energy: -136.594727 where: bonds (distance) C4'-P energy: -38.078 bonds (distance) P-C4' energy: -37.119 flat angles C4'-P-C4' energy: -42.347 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -2.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -802.983498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.983498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.983498 (E_RNA) where: Base-Base interactions energy: -536.631 where: short stacking energy: -263.313 Base-Backbone interact. energy: -0.860 local terms energy: -265.492729 where: bonds (distance) C4'-P energy: -51.677 bonds (distance) P-C4' energy: -44.644 flat angles C4'-P-C4' energy: -52.081 flat angles P-C4'-P energy: -39.829 tors. eta vs tors. theta energy: -77.261 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: 3 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -744.832542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.832542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.832542 (E_RNA) where: Base-Base interactions energy: -491.458 where: short stacking energy: -232.851 Base-Backbone interact. energy: -1.483 local terms energy: -251.891181 where: bonds (distance) C4'-P energy: -51.154 bonds (distance) P-C4' energy: -47.159 flat angles C4'-P-C4' energy: -52.493 flat angles P-C4'-P energy: -35.038 tors. eta vs tors. theta energy: -66.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -664.494088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.494088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.494088 (E_RNA) where: Base-Base interactions energy: -418.182 where: short stacking energy: -195.784 Base-Backbone interact. energy: -1.683 local terms energy: -244.629233 where: bonds (distance) C4'-P energy: -48.901 bonds (distance) P-C4' energy: -47.599 flat angles C4'-P-C4' energy: -52.824 flat angles P-C4'-P energy: -33.039 tors. eta vs tors. theta energy: -62.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -705.628318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.628318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.628318 (E_RNA) where: Base-Base interactions energy: -478.846 where: short stacking energy: -200.085 Base-Backbone interact. energy: -0.853 local terms energy: -225.929353 where: bonds (distance) C4'-P energy: -45.171 bonds (distance) P-C4' energy: -52.755 flat angles C4'-P-C4' energy: -45.985 flat angles P-C4'-P energy: -32.993 tors. eta vs tors. theta energy: -49.026 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: 1 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -538.540810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.540810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.540810 (E_RNA) where: Base-Base interactions energy: -338.061 where: short stacking energy: -161.112 Base-Backbone interact. energy: -1.330 local terms energy: -199.149361 where: bonds (distance) C4'-P energy: -45.253 bonds (distance) P-C4' energy: -37.002 flat angles C4'-P-C4' energy: -49.836 flat angles P-C4'-P energy: -33.032 tors. eta vs tors. theta energy: -34.026 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: 7 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -515.698632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.698632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.698632 (E_RNA) where: Base-Base interactions energy: -322.618 where: short stacking energy: -161.933 Base-Backbone interact. energy: -0.480 local terms energy: -192.600925 where: bonds (distance) C4'-P energy: -40.528 bonds (distance) P-C4' energy: -46.358 flat angles C4'-P-C4' energy: -47.902 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -33.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -390.571258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.571258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.571258 (E_RNA) where: Base-Base interactions energy: -224.732 where: short stacking energy: -108.682 Base-Backbone interact. energy: 0.391 local terms energy: -166.230210 where: bonds (distance) C4'-P energy: -32.951 bonds (distance) P-C4' energy: -48.964 flat angles C4'-P-C4' energy: -40.969 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -18.425 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: 8, replica: 9 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -338.892683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.892683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.892683 (E_RNA) where: Base-Base interactions energy: -171.626 where: short stacking energy: -99.783 Base-Backbone interact. energy: -0.477 local terms energy: -166.788867 where: bonds (distance) C4'-P energy: -45.783 bonds (distance) P-C4' energy: -45.451 flat angles C4'-P-C4' energy: -46.539 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -13.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -300.569435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.569435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.569435 (E_RNA) where: Base-Base interactions energy: -141.483 where: short stacking energy: -91.253 Base-Backbone interact. energy: -1.665 local terms energy: -157.421185 where: bonds (distance) C4'-P energy: -41.327 bonds (distance) P-C4' energy: -48.460 flat angles C4'-P-C4' energy: -37.684 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -9.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -268.210154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.210154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.210154 (E_RNA) where: Base-Base interactions energy: -132.730 where: short stacking energy: -75.060 Base-Backbone interact. energy: -1.958 local terms energy: -133.522865 where: bonds (distance) C4'-P energy: -40.587 bonds (distance) P-C4' energy: -40.599 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: 0.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -825.549582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.549582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.549582 (E_RNA) where: Base-Base interactions energy: -550.039 where: short stacking energy: -259.684 Base-Backbone interact. energy: -0.930 local terms energy: -274.580206 where: bonds (distance) C4'-P energy: -53.833 bonds (distance) P-C4' energy: -55.895 flat angles C4'-P-C4' energy: -52.586 flat angles P-C4'-P energy: -36.595 tors. eta vs tors. theta energy: -75.671 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: 2, replica: 8 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -696.636410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.636410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.636410 (E_RNA) where: Base-Base interactions energy: -474.164 where: short stacking energy: -234.305 Base-Backbone interact. energy: -1.087 local terms energy: -221.385499 where: bonds (distance) C4'-P energy: -42.130 bonds (distance) P-C4' energy: -42.647 flat angles C4'-P-C4' energy: -48.311 flat angles P-C4'-P energy: -32.347 tors. eta vs tors. theta energy: -55.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -712.404440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.404440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.404440 (E_RNA) where: Base-Base interactions energy: -474.572 where: short stacking energy: -209.323 Base-Backbone interact. energy: -0.415 local terms energy: -237.416687 where: bonds (distance) C4'-P energy: -49.483 bonds (distance) P-C4' energy: -52.435 flat angles C4'-P-C4' energy: -56.864 flat angles P-C4'-P energy: -28.010 tors. eta vs tors. theta energy: -50.624 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: 281 Temperature: 1.050000 Total energy: -632.286171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.286171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.286171 (E_RNA) where: Base-Base interactions energy: -422.472 where: short stacking energy: -204.177 Base-Backbone interact. energy: 0.487 local terms energy: -210.301793 where: bonds (distance) C4'-P energy: -54.342 bonds (distance) P-C4' energy: -38.980 flat angles C4'-P-C4' energy: -42.815 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -567.434481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.434481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.434481 (E_RNA) where: Base-Base interactions energy: -356.627 where: short stacking energy: -181.097 Base-Backbone interact. energy: -0.989 local terms energy: -209.819386 where: bonds (distance) C4'-P energy: -40.183 bonds (distance) P-C4' energy: -42.994 flat angles C4'-P-C4' energy: -47.806 flat angles P-C4'-P energy: -36.808 tors. eta vs tors. theta energy: -42.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -550.982867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.982867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.982867 (E_RNA) where: Base-Base interactions energy: -350.900 where: short stacking energy: -179.722 Base-Backbone interact. energy: -1.186 local terms energy: -198.897479 where: bonds (distance) C4'-P energy: -39.197 bonds (distance) P-C4' energy: -42.236 flat angles C4'-P-C4' energy: -35.859 flat angles P-C4'-P energy: -36.300 tors. eta vs tors. theta energy: -45.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -330.637818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.637818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.637818 (E_RNA) where: Base-Base interactions energy: -158.640 where: short stacking energy: -94.162 Base-Backbone interact. energy: -1.248 local terms energy: -170.750017 where: bonds (distance) C4'-P energy: -47.067 bonds (distance) P-C4' energy: -50.707 flat angles C4'-P-C4' energy: -39.344 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -10.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -308.975263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.975263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.975263 (E_RNA) where: Base-Base interactions energy: -134.503 where: short stacking energy: -85.706 Base-Backbone interact. energy: 1.828 local terms energy: -176.300743 where: bonds (distance) C4'-P energy: -51.184 bonds (distance) P-C4' energy: -43.560 flat angles C4'-P-C4' energy: -35.772 flat angles P-C4'-P energy: -28.429 tors. eta vs tors. theta energy: -17.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -305.948454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.948454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.948454 (E_RNA) where: Base-Base interactions energy: -160.291 where: short stacking energy: -95.150 Base-Backbone interact. energy: -0.521 local terms energy: -145.136248 where: bonds (distance) C4'-P energy: -39.682 bonds (distance) P-C4' energy: -48.768 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -8.560 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: 10, replica: 2 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -263.873502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.873502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.873502 (E_RNA) where: Base-Base interactions energy: -114.078 where: short stacking energy: -58.123 Base-Backbone interact. energy: -0.866 local terms energy: -148.929424 where: bonds (distance) C4'-P energy: -40.765 bonds (distance) P-C4' energy: -45.653 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -29.088 tors. eta vs tors. theta energy: -0.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -798.926377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.926377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.926377 (E_RNA) where: Base-Base interactions energy: -517.993 where: short stacking energy: -260.048 Base-Backbone interact. energy: -0.011 local terms energy: -280.923045 where: bonds (distance) C4'-P energy: -53.088 bonds (distance) P-C4' energy: -52.340 flat angles C4'-P-C4' energy: -59.987 flat angles P-C4'-P energy: -36.820 tors. eta vs tors. theta energy: -78.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -687.555016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.555016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.555016 (E_RNA) where: Base-Base interactions energy: -456.507 where: short stacking energy: -220.622 Base-Backbone interact. energy: 0.068 local terms energy: -231.115456 where: bonds (distance) C4'-P energy: -48.749 bonds (distance) P-C4' energy: -43.836 flat angles C4'-P-C4' energy: -51.828 flat angles P-C4'-P energy: -29.082 tors. eta vs tors. theta energy: -57.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -708.362657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.362657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.362657 (E_RNA) where: Base-Base interactions energy: -473.198 where: short stacking energy: -201.933 Base-Backbone interact. energy: 1.085 local terms energy: -236.249779 where: bonds (distance) C4'-P energy: -49.681 bonds (distance) P-C4' energy: -49.316 flat angles C4'-P-C4' energy: -56.896 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -54.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -663.826505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.826505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.826505 (E_RNA) where: Base-Base interactions energy: -449.529 where: short stacking energy: -200.306 Base-Backbone interact. energy: 1.992 local terms energy: -216.289697 where: bonds (distance) C4'-P energy: -35.943 bonds (distance) P-C4' energy: -45.212 flat angles C4'-P-C4' energy: -45.873 flat angles P-C4'-P energy: -38.048 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: 5, replica: 7 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -573.014088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.014088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.014088 (E_RNA) where: Base-Base interactions energy: -366.592 where: short stacking energy: -174.693 Base-Backbone interact. energy: -0.396 local terms energy: -206.025645 where: bonds (distance) C4'-P energy: -39.464 bonds (distance) P-C4' energy: -49.375 flat angles C4'-P-C4' energy: -46.725 flat angles P-C4'-P energy: -30.552 tors. eta vs tors. theta energy: -39.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -525.949207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.949207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.949207 (E_RNA) where: Base-Base interactions energy: -325.259 where: short stacking energy: -146.730 Base-Backbone interact. energy: -1.910 local terms energy: -198.780352 where: bonds (distance) C4'-P energy: -41.665 bonds (distance) P-C4' energy: -49.126 flat angles C4'-P-C4' energy: -48.776 flat angles P-C4'-P energy: -34.875 tors. eta vs tors. theta energy: -24.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -330.734306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.734306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.734306 (E_RNA) where: Base-Base interactions energy: -164.864 where: short stacking energy: -108.778 Base-Backbone interact. energy: -0.656 local terms energy: -165.213835 where: bonds (distance) C4'-P energy: -39.098 bonds (distance) P-C4' energy: -42.145 flat angles C4'-P-C4' energy: -41.772 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -21.069 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: 8, replica: 9 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -310.455201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.455201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.455201 (E_RNA) where: Base-Base interactions energy: -145.548 where: short stacking energy: -79.368 Base-Backbone interact. energy: -1.004 local terms energy: -163.903664 where: bonds (distance) C4'-P energy: -41.307 bonds (distance) P-C4' energy: -39.731 flat angles C4'-P-C4' energy: -44.154 flat angles P-C4'-P energy: -29.824 tors. eta vs tors. theta energy: -8.887 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: 9, replica: 2 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -303.763695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.763695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.763695 (E_RNA) where: Base-Base interactions energy: -173.703 where: short stacking energy: -76.261 Base-Backbone interact. energy: 2.289 local terms energy: -132.349478 where: bonds (distance) C4'-P energy: -30.973 bonds (distance) P-C4' energy: -40.762 flat angles C4'-P-C4' energy: -42.925 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: 2.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -283.388981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.388981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.388981 (E_RNA) where: Base-Base interactions energy: -139.435 where: short stacking energy: -84.121 Base-Backbone interact. energy: -2.602 local terms energy: -141.352127 where: bonds (distance) C4'-P energy: -32.712 bonds (distance) P-C4' energy: -52.612 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -6.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -822.128667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.128667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.128667 (E_RNA) where: Base-Base interactions energy: -532.526 where: short stacking energy: -276.502 Base-Backbone interact. energy: -0.657 local terms energy: -288.946506 where: bonds (distance) C4'-P energy: -49.361 bonds (distance) P-C4' energy: -50.550 flat angles C4'-P-C4' energy: -59.300 flat angles P-C4'-P energy: -39.806 tors. eta vs tors. theta energy: -89.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -702.447104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.447104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.447104 (E_RNA) where: Base-Base interactions energy: -486.507 where: short stacking energy: -210.341 Base-Backbone interact. energy: 1.140 local terms energy: -217.080412 where: bonds (distance) C4'-P energy: -43.090 bonds (distance) P-C4' energy: -47.788 flat angles C4'-P-C4' energy: -50.689 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -52.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -683.004256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.004256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.004256 (E_RNA) where: Base-Base interactions energy: -434.416 where: short stacking energy: -212.704 Base-Backbone interact. energy: -1.303 local terms energy: -247.285276 where: bonds (distance) C4'-P energy: -48.604 bonds (distance) P-C4' energy: -45.587 flat angles C4'-P-C4' energy: -54.878 flat angles P-C4'-P energy: -33.525 tors. eta vs tors. theta energy: -64.691 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: 4 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -682.774763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.774763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.774763 (E_RNA) where: Base-Base interactions energy: -456.842 where: short stacking energy: -199.664 Base-Backbone interact. energy: -0.885 local terms energy: -225.047985 where: bonds (distance) C4'-P energy: -47.774 bonds (distance) P-C4' energy: -49.503 flat angles C4'-P-C4' energy: -45.887 flat angles P-C4'-P energy: -35.566 tors. eta vs tors. theta energy: -46.319 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: 5, replica: 7 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -564.465628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.465628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.465628 (E_RNA) where: Base-Base interactions energy: -349.575 where: short stacking energy: -162.283 Base-Backbone interact. energy: -0.342 local terms energy: -214.548145 where: bonds (distance) C4'-P energy: -47.512 bonds (distance) P-C4' energy: -48.212 flat angles C4'-P-C4' energy: -42.378 flat angles P-C4'-P energy: -37.344 tors. eta vs tors. theta energy: -39.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -538.266686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.266686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.266686 (E_RNA) where: Base-Base interactions energy: -334.776 where: short stacking energy: -151.427 Base-Backbone interact. energy: -0.671 local terms energy: -202.819793 where: bonds (distance) C4'-P energy: -37.660 bonds (distance) P-C4' energy: -48.882 flat angles C4'-P-C4' energy: -46.135 flat angles P-C4'-P energy: -32.180 tors. eta vs tors. theta energy: -37.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -355.236075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.236075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.236075 (E_RNA) where: Base-Base interactions energy: -189.371 where: short stacking energy: -119.095 Base-Backbone interact. energy: -0.104 local terms energy: -165.760972 where: bonds (distance) C4'-P energy: -50.257 bonds (distance) P-C4' energy: -47.805 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -11.782 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: 2 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -351.516691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.516691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.516691 (E_RNA) where: Base-Base interactions energy: -204.254 where: short stacking energy: -91.401 Base-Backbone interact. energy: -0.753 local terms energy: -146.510516 where: bonds (distance) C4'-P energy: -42.782 bonds (distance) P-C4' energy: -40.331 flat angles C4'-P-C4' energy: -42.449 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -1.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -277.861997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.861997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.861997 (E_RNA) where: Base-Base interactions energy: -123.793 where: short stacking energy: -63.426 Base-Backbone interact. energy: -0.679 local terms energy: -153.390031 where: bonds (distance) C4'-P energy: -38.096 bonds (distance) P-C4' energy: -46.957 flat angles C4'-P-C4' energy: -38.084 flat angles P-C4'-P energy: -36.621 tors. eta vs tors. theta energy: 6.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -271.158880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.158880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.158880 (E_RNA) where: Base-Base interactions energy: -113.455 where: short stacking energy: -58.226 Base-Backbone interact. energy: -0.649 local terms energy: -157.054477 where: bonds (distance) C4'-P energy: -37.385 bonds (distance) P-C4' energy: -49.044 flat angles C4'-P-C4' energy: -45.430 flat angles P-C4'-P energy: -31.823 tors. eta vs tors. theta energy: 6.628 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: 10 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -825.167850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.167850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.167850 (E_RNA) where: Base-Base interactions energy: -546.117 where: short stacking energy: -269.919 Base-Backbone interact. energy: -0.253 local terms energy: -278.797421 where: bonds (distance) C4'-P energy: -44.772 bonds (distance) P-C4' energy: -52.184 flat angles C4'-P-C4' energy: -57.410 flat angles P-C4'-P energy: -40.040 tors. eta vs tors. theta energy: -84.392 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: 3 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -742.503618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.503618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.503618 (E_RNA) where: Base-Base interactions energy: -499.998 where: short stacking energy: -212.653 Base-Backbone interact. energy: -0.937 local terms energy: -241.568918 where: bonds (distance) C4'-P energy: -42.891 bonds (distance) P-C4' energy: -49.100 flat angles C4'-P-C4' energy: -55.763 flat angles P-C4'-P energy: -37.569 tors. eta vs tors. theta energy: -56.245 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: 4 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -687.829693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.829693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.829693 (E_RNA) where: Base-Base interactions energy: -458.991 where: short stacking energy: -194.547 Base-Backbone interact. energy: -0.797 local terms energy: -228.042483 where: bonds (distance) C4'-P energy: -45.620 bonds (distance) P-C4' energy: -44.672 flat angles C4'-P-C4' energy: -52.992 flat angles P-C4'-P energy: -39.093 tors. eta vs tors. theta energy: -45.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -659.619691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.619691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.619691 (E_RNA) where: Base-Base interactions energy: -428.195 where: short stacking energy: -212.484 Base-Backbone interact. energy: -1.028 local terms energy: -230.396447 where: bonds (distance) C4'-P energy: -41.708 bonds (distance) P-C4' energy: -44.306 flat angles C4'-P-C4' energy: -45.975 flat angles P-C4'-P energy: -36.662 tors. eta vs tors. theta energy: -61.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -589.638864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.638864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.638864 (E_RNA) where: Base-Base interactions energy: -375.240 where: short stacking energy: -170.970 Base-Backbone interact. energy: -1.499 local terms energy: -212.900512 where: bonds (distance) C4'-P energy: -43.041 bonds (distance) P-C4' energy: -51.544 flat angles C4'-P-C4' energy: -49.431 flat angles P-C4'-P energy: -28.079 tors. eta vs tors. theta energy: -40.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -538.621974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.621974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.621974 (E_RNA) where: Base-Base interactions energy: -343.043 where: short stacking energy: -162.566 Base-Backbone interact. energy: 0.035 local terms energy: -195.614408 where: bonds (distance) C4'-P energy: -48.565 bonds (distance) P-C4' energy: -35.940 flat angles C4'-P-C4' energy: -41.809 flat angles P-C4'-P energy: -31.232 tors. eta vs tors. theta energy: -38.067 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: 2 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -354.478519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.478519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.478519 (E_RNA) where: Base-Base interactions energy: -179.790 where: short stacking energy: -106.671 Base-Backbone interact. energy: 1.211 local terms energy: -175.899819 where: bonds (distance) C4'-P energy: -36.395 bonds (distance) P-C4' energy: -55.778 flat angles C4'-P-C4' energy: -43.132 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -17.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -303.524111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.524111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.524111 (E_RNA) where: Base-Base interactions energy: -155.163 where: short stacking energy: -105.146 Base-Backbone interact. energy: -0.815 local terms energy: -147.545705 where: bonds (distance) C4'-P energy: -35.174 bonds (distance) P-C4' energy: -43.295 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -10.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -287.902328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.902328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.902328 (E_RNA) where: Base-Base interactions energy: -137.811 where: short stacking energy: -88.699 Base-Backbone interact. energy: 4.363 local terms energy: -154.453895 where: bonds (distance) C4'-P energy: -37.581 bonds (distance) P-C4' energy: -44.655 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -14.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -272.772735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.772735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.772735 (E_RNA) where: Base-Base interactions energy: -149.586 where: short stacking energy: -71.799 Base-Backbone interact. energy: 0.434 local terms energy: -123.621427 where: bonds (distance) C4'-P energy: -38.694 bonds (distance) P-C4' energy: -39.535 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: 7.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -817.790921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.790921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.790921 (E_RNA) where: Base-Base interactions energy: -536.853 where: short stacking energy: -265.513 Base-Backbone interact. energy: 0.001 local terms energy: -280.938840 where: bonds (distance) C4'-P energy: -48.567 bonds (distance) P-C4' energy: -52.294 flat angles C4'-P-C4' energy: -56.921 flat angles P-C4'-P energy: -37.199 tors. eta vs tors. theta energy: -85.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -745.480512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.480512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.480512 (E_RNA) where: Base-Base interactions energy: -496.669 where: short stacking energy: -223.642 Base-Backbone interact. energy: -0.285 local terms energy: -248.526175 where: bonds (distance) C4'-P energy: -48.520 bonds (distance) P-C4' energy: -53.758 flat angles C4'-P-C4' energy: -57.547 flat angles P-C4'-P energy: -30.601 tors. eta vs tors. theta energy: -58.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -720.911290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.911290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.911290 (E_RNA) where: Base-Base interactions energy: -489.147 where: short stacking energy: -189.327 Base-Backbone interact. energy: -0.972 local terms energy: -230.792659 where: bonds (distance) C4'-P energy: -52.534 bonds (distance) P-C4' energy: -46.884 flat angles C4'-P-C4' energy: -49.952 flat angles P-C4'-P energy: -27.891 tors. eta vs tors. theta energy: -53.532 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: 4, replica: 8 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -658.289103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.289103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.289103 (E_RNA) where: Base-Base interactions energy: -425.792 where: short stacking energy: -221.290 Base-Backbone interact. energy: -0.312 local terms energy: -232.184439 where: bonds (distance) C4'-P energy: -44.927 bonds (distance) P-C4' energy: -44.138 flat angles C4'-P-C4' energy: -58.627 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -60.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -583.769510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.769510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.769510 (E_RNA) where: Base-Base interactions energy: -381.514 where: short stacking energy: -178.150 Base-Backbone interact. energy: -1.194 local terms energy: -201.062040 where: bonds (distance) C4'-P energy: -37.441 bonds (distance) P-C4' energy: -39.342 flat angles C4'-P-C4' energy: -40.235 flat angles P-C4'-P energy: -38.787 tors. eta vs tors. theta energy: -45.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -546.851893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.851893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.851893 (E_RNA) where: Base-Base interactions energy: -351.864 where: short stacking energy: -166.702 Base-Backbone interact. energy: -1.104 local terms energy: -193.884257 where: bonds (distance) C4'-P energy: -43.948 bonds (distance) P-C4' energy: -48.664 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -30.298 tors. eta vs tors. theta energy: -35.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -371.092207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.092207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.092207 (E_RNA) where: Base-Base interactions energy: -187.185 where: short stacking energy: -112.223 Base-Backbone interact. energy: -0.539 local terms energy: -183.368059 where: bonds (distance) C4'-P energy: -41.007 bonds (distance) P-C4' energy: -51.351 flat angles C4'-P-C4' energy: -34.851 flat angles P-C4'-P energy: -31.973 tors. eta vs tors. theta energy: -24.186 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: 9 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -291.082247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.082247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.082247 (E_RNA) where: Base-Base interactions energy: -128.082 where: short stacking energy: -77.918 Base-Backbone interact. energy: -1.154 local terms energy: -161.846252 where: bonds (distance) C4'-P energy: -44.935 bonds (distance) P-C4' energy: -41.822 flat angles C4'-P-C4' energy: -40.253 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -8.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -302.063296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.063296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.063296 (E_RNA) where: Base-Base interactions energy: -142.144 where: short stacking energy: -95.988 Base-Backbone interact. energy: 1.961 local terms energy: -161.880418 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -33.287 flat angles C4'-P-C4' energy: -46.394 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -27.040 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: 5 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -262.418443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.418443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.418443 (E_RNA) where: Base-Base interactions energy: -132.413 where: short stacking energy: -68.602 Base-Backbone interact. energy: -0.896 local terms energy: -129.110160 where: bonds (distance) C4'-P energy: -40.990 bonds (distance) P-C4' energy: -40.892 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: 2.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -815.974280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.974280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.974280 (E_RNA) where: Base-Base interactions energy: -534.839 where: short stacking energy: -272.715 Base-Backbone interact. energy: -0.583 local terms energy: -280.552774 where: bonds (distance) C4'-P energy: -50.715 bonds (distance) P-C4' energy: -51.167 flat angles C4'-P-C4' energy: -56.587 flat angles P-C4'-P energy: -40.355 tors. eta vs tors. theta energy: -81.729 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: 286 Temperature: 0.950000 Total energy: -725.869468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.869468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.869468 (E_RNA) where: Base-Base interactions energy: -470.009 where: short stacking energy: -215.265 Base-Backbone interact. energy: -0.979 local terms energy: -254.881041 where: bonds (distance) C4'-P energy: -58.247 bonds (distance) P-C4' energy: -45.471 flat angles C4'-P-C4' energy: -50.824 flat angles P-C4'-P energy: -35.098 tors. eta vs tors. theta energy: -65.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -685.434386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.434386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.434386 (E_RNA) where: Base-Base interactions energy: -441.300 where: short stacking energy: -226.136 Base-Backbone interact. energy: -0.280 local terms energy: -243.854853 where: bonds (distance) C4'-P energy: -42.248 bonds (distance) P-C4' energy: -43.737 flat angles C4'-P-C4' energy: -51.746 flat angles P-C4'-P energy: -41.831 tors. eta vs tors. theta energy: -64.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -692.908791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.908791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.908791 (E_RNA) where: Base-Base interactions energy: -476.196 where: short stacking energy: -193.505 Base-Backbone interact. energy: -0.723 local terms energy: -215.989531 where: bonds (distance) C4'-P energy: -45.002 bonds (distance) P-C4' energy: -45.804 flat angles C4'-P-C4' energy: -43.399 flat angles P-C4'-P energy: -29.951 tors. eta vs tors. theta energy: -51.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -570.816271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.816271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.816271 (E_RNA) where: Base-Base interactions energy: -348.013 where: short stacking energy: -181.199 Base-Backbone interact. energy: -0.494 local terms energy: -222.309237 where: bonds (distance) C4'-P energy: -41.198 bonds (distance) P-C4' energy: -47.692 flat angles C4'-P-C4' energy: -55.026 flat angles P-C4'-P energy: -31.951 tors. eta vs tors. theta energy: -46.443 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: 7 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -526.263103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.263103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.263103 (E_RNA) where: Base-Base interactions energy: -319.476 where: short stacking energy: -147.454 Base-Backbone interact. energy: 1.232 local terms energy: -208.019799 where: bonds (distance) C4'-P energy: -44.587 bonds (distance) P-C4' energy: -49.131 flat angles C4'-P-C4' energy: -45.362 flat angles P-C4'-P energy: -29.779 tors. eta vs tors. theta energy: -39.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -404.569873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.569873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.569873 (E_RNA) where: Base-Base interactions energy: -217.373 where: short stacking energy: -118.845 Base-Backbone interact. energy: -0.583 local terms energy: -186.613096 where: bonds (distance) C4'-P energy: -40.107 bonds (distance) P-C4' energy: -51.891 flat angles C4'-P-C4' energy: -43.842 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -24.850 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: 8, replica: 9 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -311.891327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.891327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.891327 (E_RNA) where: Base-Base interactions energy: -161.076 where: short stacking energy: -110.453 Base-Backbone interact. energy: 1.160 local terms energy: -151.975652 where: bonds (distance) C4'-P energy: -40.079 bonds (distance) P-C4' energy: -42.149 flat angles C4'-P-C4' energy: -40.130 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -8.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -302.658132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.658132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.658132 (E_RNA) where: Base-Base interactions energy: -136.211 where: short stacking energy: -97.563 Base-Backbone interact. energy: 0.329 local terms energy: -166.775769 where: bonds (distance) C4'-P energy: -46.041 bonds (distance) P-C4' energy: -45.555 flat angles C4'-P-C4' energy: -40.040 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -15.493 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: 6 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -280.549278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.549278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.549278 (E_RNA) where: Base-Base interactions energy: -136.053 where: short stacking energy: -85.030 Base-Backbone interact. energy: 3.135 local terms energy: -147.630937 where: bonds (distance) C4'-P energy: -36.653 bonds (distance) P-C4' energy: -48.827 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -30.829 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: 10 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -824.462048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.462048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.462048 (E_RNA) where: Base-Base interactions energy: -536.924 where: short stacking energy: -267.529 Base-Backbone interact. energy: -0.492 local terms energy: -287.046560 where: bonds (distance) C4'-P energy: -49.978 bonds (distance) P-C4' energy: -54.249 flat angles C4'-P-C4' energy: -57.525 flat angles P-C4'-P energy: -40.456 tors. eta vs tors. theta energy: -84.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -721.608921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.608921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.608921 (E_RNA) where: Base-Base interactions energy: -472.132 where: short stacking energy: -232.017 Base-Backbone interact. energy: -0.047 local terms energy: -249.429320 where: bonds (distance) C4'-P energy: -50.046 bonds (distance) P-C4' energy: -51.685 flat angles C4'-P-C4' energy: -47.563 flat angles P-C4'-P energy: -37.760 tors. eta vs tors. theta energy: -62.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -705.284006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.284006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.284006 (E_RNA) where: Base-Base interactions energy: -462.843 where: short stacking energy: -207.425 Base-Backbone interact. energy: -1.470 local terms energy: -240.971563 where: bonds (distance) C4'-P energy: -47.833 bonds (distance) P-C4' energy: -53.706 flat angles C4'-P-C4' energy: -45.480 flat angles P-C4'-P energy: -36.099 tors. eta vs tors. theta energy: -57.854 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: 3 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -698.939301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.939301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.939301 (E_RNA) where: Base-Base interactions energy: -478.658 where: short stacking energy: -194.624 Base-Backbone interact. energy: -1.424 local terms energy: -218.857549 where: bonds (distance) C4'-P energy: -43.492 bonds (distance) P-C4' energy: -42.424 flat angles C4'-P-C4' energy: -53.133 flat angles P-C4'-P energy: -32.471 tors. eta vs tors. theta energy: -47.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -562.272527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.272527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.272527 (E_RNA) where: Base-Base interactions energy: -356.895 where: short stacking energy: -175.284 Base-Backbone interact. energy: -0.177 local terms energy: -205.200907 where: bonds (distance) C4'-P energy: -43.121 bonds (distance) P-C4' energy: -52.375 flat angles C4'-P-C4' energy: -47.866 flat angles P-C4'-P energy: -28.317 tors. eta vs tors. theta energy: -33.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -538.054464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.054464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.054464 (E_RNA) where: Base-Base interactions energy: -360.015 where: short stacking energy: -159.832 Base-Backbone interact. energy: 0.240 local terms energy: -178.279459 where: bonds (distance) C4'-P energy: -44.510 bonds (distance) P-C4' energy: -34.110 flat angles C4'-P-C4' energy: -39.982 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -35.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -423.415013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.415013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.415013 (E_RNA) where: Base-Base interactions energy: -245.144 where: short stacking energy: -150.278 Base-Backbone interact. energy: 2.833 local terms energy: -181.103907 where: bonds (distance) C4'-P energy: -48.917 bonds (distance) P-C4' energy: -32.929 flat angles C4'-P-C4' energy: -45.163 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -34.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -318.753817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.753817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.753817 (E_RNA) where: Base-Base interactions energy: -163.548 where: short stacking energy: -99.296 Base-Backbone interact. energy: 0.806 local terms energy: -156.012102 where: bonds (distance) C4'-P energy: -44.073 bonds (distance) P-C4' energy: -42.166 flat angles C4'-P-C4' energy: -37.478 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -10.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -272.719526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.719526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.719526 (E_RNA) where: Base-Base interactions energy: -124.564 where: short stacking energy: -75.956 Base-Backbone interact. energy: -0.085 local terms energy: -148.069965 where: bonds (distance) C4'-P energy: -42.737 bonds (distance) P-C4' energy: -40.854 flat angles C4'-P-C4' energy: -36.755 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -4.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -275.536953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.536953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.536953 (E_RNA) where: Base-Base interactions energy: -123.105 where: short stacking energy: -74.513 Base-Backbone interact. energy: -0.282 local terms energy: -152.150062 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -48.585 flat angles C4'-P-C4' energy: -51.435 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -5.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -822.768196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.768196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.768196 (E_RNA) where: Base-Base interactions energy: -546.281 where: short stacking energy: -275.039 Base-Backbone interact. energy: -0.508 local terms energy: -275.978844 where: bonds (distance) C4'-P energy: -45.241 bonds (distance) P-C4' energy: -52.562 flat angles C4'-P-C4' energy: -50.999 flat angles P-C4'-P energy: -38.439 tors. eta vs tors. theta energy: -88.739 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: 2, replica: 8 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -731.422255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.422255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.422255 (E_RNA) where: Base-Base interactions energy: -469.148 where: short stacking energy: -235.088 Base-Backbone interact. energy: -0.036 local terms energy: -262.238535 where: bonds (distance) C4'-P energy: -50.163 bonds (distance) P-C4' energy: -56.754 flat angles C4'-P-C4' energy: -54.266 flat angles P-C4'-P energy: -36.655 tors. eta vs tors. theta energy: -64.401 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: 3 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -711.515483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.515483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.515483 (E_RNA) where: Base-Base interactions energy: -470.479 where: short stacking energy: -188.783 Base-Backbone interact. energy: -1.687 local terms energy: -239.349510 where: bonds (distance) C4'-P energy: -50.596 bonds (distance) P-C4' energy: -46.656 flat angles C4'-P-C4' energy: -55.832 flat angles P-C4'-P energy: -33.792 tors. eta vs tors. theta energy: -52.474 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: 4 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -656.255573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.255573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.255573 (E_RNA) where: Base-Base interactions energy: -445.804 where: short stacking energy: -210.965 Base-Backbone interact. energy: 3.177 local terms energy: -213.629174 where: bonds (distance) C4'-P energy: -38.359 bonds (distance) P-C4' energy: -43.487 flat angles C4'-P-C4' energy: -53.389 flat angles P-C4'-P energy: -32.787 tors. eta vs tors. theta energy: -45.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -593.281268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.281268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.281268 (E_RNA) where: Base-Base interactions energy: -382.898 where: short stacking energy: -163.489 Base-Backbone interact. energy: 1.876 local terms energy: -212.259576 where: bonds (distance) C4'-P energy: -48.637 bonds (distance) P-C4' energy: -46.317 flat angles C4'-P-C4' energy: -40.655 flat angles P-C4'-P energy: -34.803 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: 6, replica: 7 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -530.798792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.798792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.798792 (E_RNA) where: Base-Base interactions energy: -328.238 where: short stacking energy: -160.413 Base-Backbone interact. energy: 0.341 local terms energy: -202.902197 where: bonds (distance) C4'-P energy: -45.610 bonds (distance) P-C4' energy: -42.398 flat angles C4'-P-C4' energy: -45.252 flat angles P-C4'-P energy: -32.572 tors. eta vs tors. theta energy: -37.070 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: 7, replica: 2 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -392.634813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.634813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.634813 (E_RNA) where: Base-Base interactions energy: -229.075 where: short stacking energy: -125.157 Base-Backbone interact. energy: -0.914 local terms energy: -162.645794 where: bonds (distance) C4'-P energy: -43.941 bonds (distance) P-C4' energy: -42.899 flat angles C4'-P-C4' energy: -38.027 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -12.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -315.171767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.171767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.171767 (E_RNA) where: Base-Base interactions energy: -161.804 where: short stacking energy: -95.300 Base-Backbone interact. energy: -0.228 local terms energy: -153.139917 where: bonds (distance) C4'-P energy: -35.127 bonds (distance) P-C4' energy: -41.827 flat angles C4'-P-C4' energy: -48.717 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -7.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -308.664321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.664321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.664321 (E_RNA) where: Base-Base interactions energy: -151.461 where: short stacking energy: -100.891 Base-Backbone interact. energy: -0.553 local terms energy: -156.650793 where: bonds (distance) C4'-P energy: -36.781 bonds (distance) P-C4' energy: -38.060 flat angles C4'-P-C4' energy: -36.856 flat angles P-C4'-P energy: -30.048 tors. eta vs tors. theta energy: -14.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -266.699581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.699581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.699581 (E_RNA) where: Base-Base interactions energy: -121.141 where: short stacking energy: -78.489 Base-Backbone interact. energy: -0.585 local terms energy: -144.973483 where: bonds (distance) C4'-P energy: -39.428 bonds (distance) P-C4' energy: -38.901 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -29.520 tors. eta vs tors. theta energy: -2.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -835.690805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.690805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.690805 (E_RNA) where: Base-Base interactions energy: -550.616 where: short stacking energy: -271.957 Base-Backbone interact. energy: -0.868 local terms energy: -284.206593 where: bonds (distance) C4'-P energy: -53.080 bonds (distance) P-C4' energy: -44.350 flat angles C4'-P-C4' energy: -62.735 flat angles P-C4'-P energy: -44.214 tors. eta vs tors. theta energy: -79.829 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: 2, replica: 3 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -755.310677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.310677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.310677 (E_RNA) where: Base-Base interactions energy: -523.383 where: short stacking energy: -217.302 Base-Backbone interact. energy: -0.628 local terms energy: -231.300011 where: bonds (distance) C4'-P energy: -52.908 bonds (distance) P-C4' energy: -44.896 flat angles C4'-P-C4' energy: -49.333 flat angles P-C4'-P energy: -32.471 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: 3, replica: 8 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -697.330943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.330943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.330943 (E_RNA) where: Base-Base interactions energy: -439.848 where: short stacking energy: -219.612 Base-Backbone interact. energy: -0.382 local terms energy: -257.101464 where: bonds (distance) C4'-P energy: -46.412 bonds (distance) P-C4' energy: -48.249 flat angles C4'-P-C4' energy: -52.875 flat angles P-C4'-P energy: -40.267 tors. eta vs tors. theta energy: -69.298 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: 4 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -685.470009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.470009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.470009 (E_RNA) where: Base-Base interactions energy: -463.649 where: short stacking energy: -213.579 Base-Backbone interact. energy: 0.608 local terms energy: -222.428963 where: bonds (distance) C4'-P energy: -50.895 bonds (distance) P-C4' energy: -47.801 flat angles C4'-P-C4' energy: -50.212 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -51.735 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: 5, replica: 1 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -592.098756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.098756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.098756 (E_RNA) where: Base-Base interactions energy: -381.223 where: short stacking energy: -169.566 Base-Backbone interact. energy: -0.704 local terms energy: -210.171534 where: bonds (distance) C4'-P energy: -47.557 bonds (distance) P-C4' energy: -40.071 flat angles C4'-P-C4' energy: -45.795 flat angles P-C4'-P energy: -36.183 tors. eta vs tors. theta energy: -40.565 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: 6, replica: 7 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -545.529687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.529687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.529687 (E_RNA) where: Base-Base interactions energy: -344.525 where: short stacking energy: -150.255 Base-Backbone interact. energy: 0.816 local terms energy: -201.820547 where: bonds (distance) C4'-P energy: -50.376 bonds (distance) P-C4' energy: -44.684 flat angles C4'-P-C4' energy: -46.056 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -35.851 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: 2 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -397.355099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.355099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.355099 (E_RNA) where: Base-Base interactions energy: -224.293 where: short stacking energy: -117.136 Base-Backbone interact. energy: 1.868 local terms energy: -174.930109 where: bonds (distance) C4'-P energy: -45.925 bonds (distance) P-C4' energy: -48.524 flat angles C4'-P-C4' energy: -43.905 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -16.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -322.725920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.725920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.725920 (E_RNA) where: Base-Base interactions energy: -164.203 where: short stacking energy: -105.193 Base-Backbone interact. energy: -0.361 local terms energy: -158.162010 where: bonds (distance) C4'-P energy: -40.800 bonds (distance) P-C4' energy: -48.834 flat angles C4'-P-C4' energy: -36.093 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -11.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -295.769305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.769305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.769305 (E_RNA) where: Base-Base interactions energy: -148.339 where: short stacking energy: -99.647 Base-Backbone interact. energy: -0.731 local terms energy: -146.699551 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -38.345 flat angles C4'-P-C4' energy: -39.354 flat angles P-C4'-P energy: -29.971 tors. eta vs tors. theta energy: -11.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -276.826745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.826745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.826745 (E_RNA) where: Base-Base interactions energy: -129.231 where: short stacking energy: -70.485 Base-Backbone interact. energy: 2.872 local terms energy: -150.467416 where: bonds (distance) C4'-P energy: -42.608 bonds (distance) P-C4' energy: -49.911 flat angles C4'-P-C4' energy: -41.011 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: 5.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -830.761037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.761037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.761037 (E_RNA) where: Base-Base interactions energy: -565.735 where: short stacking energy: -266.680 Base-Backbone interact. energy: -0.527 local terms energy: -264.498713 where: bonds (distance) C4'-P energy: -47.764 bonds (distance) P-C4' energy: -50.020 flat angles C4'-P-C4' energy: -54.545 flat angles P-C4'-P energy: -33.844 tors. eta vs tors. theta energy: -78.326 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: 2, replica: 3 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -724.958516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.958516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.958516 (E_RNA) where: Base-Base interactions energy: -483.504 where: short stacking energy: -202.680 Base-Backbone interact. energy: -1.482 local terms energy: -239.973361 where: bonds (distance) C4'-P energy: -51.136 bonds (distance) P-C4' energy: -49.629 flat angles C4'-P-C4' energy: -49.322 flat angles P-C4'-P energy: -33.573 tors. eta vs tors. theta energy: -56.313 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: 3, replica: 8 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -716.311579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.311579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.311579 (E_RNA) where: Base-Base interactions energy: -471.046 where: short stacking energy: -241.748 Base-Backbone interact. energy: -0.389 local terms energy: -244.876735 where: bonds (distance) C4'-P energy: -40.619 bonds (distance) P-C4' energy: -50.990 flat angles C4'-P-C4' energy: -54.620 flat angles P-C4'-P energy: -36.515 tors. eta vs tors. theta energy: -62.132 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: 4 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -704.019746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.019746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.019746 (E_RNA) where: Base-Base interactions energy: -473.798 where: short stacking energy: -216.751 Base-Backbone interact. energy: -0.361 local terms energy: -229.861495 where: bonds (distance) C4'-P energy: -52.498 bonds (distance) P-C4' energy: -33.692 flat angles C4'-P-C4' energy: -58.575 flat angles P-C4'-P energy: -31.068 tors. eta vs tors. theta energy: -54.029 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: 7 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -596.476631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.476631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.476631 (E_RNA) where: Base-Base interactions energy: -385.175 where: short stacking energy: -197.932 Base-Backbone interact. energy: 2.202 local terms energy: -213.503070 where: bonds (distance) C4'-P energy: -41.347 bonds (distance) P-C4' energy: -36.594 flat angles C4'-P-C4' energy: -56.842 flat angles P-C4'-P energy: -27.686 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: 6, replica: 1 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -557.294147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.294147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.294147 (E_RNA) where: Base-Base interactions energy: -345.541 where: short stacking energy: -154.775 Base-Backbone interact. energy: -0.851 local terms energy: -210.902101 where: bonds (distance) C4'-P energy: -40.238 bonds (distance) P-C4' energy: -50.115 flat angles C4'-P-C4' energy: -55.471 flat angles P-C4'-P energy: -30.440 tors. eta vs tors. theta energy: -34.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -331.816404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.816404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.816404 (E_RNA) where: Base-Base interactions energy: -180.268 where: short stacking energy: -95.241 Base-Backbone interact. energy: -0.927 local terms energy: -150.621652 where: bonds (distance) C4'-P energy: -39.279 bonds (distance) P-C4' energy: -43.002 flat angles C4'-P-C4' energy: -35.119 flat angles P-C4'-P energy: -29.218 tors. eta vs tors. theta energy: -4.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -336.734774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.734774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.734774 (E_RNA) where: Base-Base interactions energy: -174.548 where: short stacking energy: -115.870 Base-Backbone interact. energy: -0.542 local terms energy: -161.645477 where: bonds (distance) C4'-P energy: -43.449 bonds (distance) P-C4' energy: -37.737 flat angles C4'-P-C4' energy: -41.038 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -21.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -295.795005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.795005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.795005 (E_RNA) where: Base-Base interactions energy: -144.029 where: short stacking energy: -90.514 Base-Backbone interact. energy: 0.631 local terms energy: -152.396821 where: bonds (distance) C4'-P energy: -43.367 bonds (distance) P-C4' energy: -43.460 flat angles C4'-P-C4' energy: -39.918 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -9.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -285.577928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.577928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.577928 (E_RNA) where: Base-Base interactions energy: -119.079 where: short stacking energy: -74.778 Base-Backbone interact. energy: 0.180 local terms energy: -166.679068 where: bonds (distance) C4'-P energy: -39.944 bonds (distance) P-C4' energy: -46.035 flat angles C4'-P-C4' energy: -43.282 flat angles P-C4'-P energy: -29.748 tors. eta vs tors. theta energy: -7.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -827.669627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.669627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.669627 (E_RNA) where: Base-Base interactions energy: -560.830 where: short stacking energy: -268.280 Base-Backbone interact. energy: -0.325 local terms energy: -266.514134 where: bonds (distance) C4'-P energy: -40.795 bonds (distance) P-C4' energy: -52.015 flat angles C4'-P-C4' energy: -56.448 flat angles P-C4'-P energy: -38.793 tors. eta vs tors. theta energy: -78.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -728.816971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.816971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.816971 (E_RNA) where: Base-Base interactions energy: -460.174 where: short stacking energy: -232.733 Base-Backbone interact. energy: 0.446 local terms energy: -269.088780 where: bonds (distance) C4'-P energy: -56.301 bonds (distance) P-C4' energy: -49.113 flat angles C4'-P-C4' energy: -55.931 flat angles P-C4'-P energy: -37.853 tors. eta vs tors. theta energy: -69.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -712.613722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.613722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.613722 (E_RNA) where: Base-Base interactions energy: -495.051 where: short stacking energy: -198.529 Base-Backbone interact. energy: 1.025 local terms energy: -218.587763 where: bonds (distance) C4'-P energy: -42.382 bonds (distance) P-C4' energy: -48.629 flat angles C4'-P-C4' energy: -48.339 flat angles P-C4'-P energy: -31.567 tors. eta vs tors. theta energy: -47.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -694.476268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.476268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.476268 (E_RNA) where: Base-Base interactions energy: -467.741 where: short stacking energy: -212.171 Base-Backbone interact. energy: -1.290 local terms energy: -225.445243 where: bonds (distance) C4'-P energy: -43.030 bonds (distance) P-C4' energy: -44.559 flat angles C4'-P-C4' energy: -55.064 flat angles P-C4'-P energy: -35.765 tors. eta vs tors. theta energy: -47.026 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: 7 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -642.287694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.287694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.287694 (E_RNA) where: Base-Base interactions energy: -404.200 where: short stacking energy: -184.318 Base-Backbone interact. energy: 1.173 local terms energy: -239.260371 where: bonds (distance) C4'-P energy: -48.524 bonds (distance) P-C4' energy: -44.021 flat angles C4'-P-C4' energy: -50.699 flat angles P-C4'-P energy: -38.347 tors. eta vs tors. theta energy: -57.670 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: 1 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -585.043843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.043843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.043843 (E_RNA) where: Base-Base interactions energy: -376.508 where: short stacking energy: -159.377 Base-Backbone interact. energy: -1.654 local terms energy: -206.881740 where: bonds (distance) C4'-P energy: -43.749 bonds (distance) P-C4' energy: -46.674 flat angles C4'-P-C4' energy: -46.066 flat angles P-C4'-P energy: -33.404 tors. eta vs tors. theta energy: -36.989 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: 7, replica: 2 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -316.737322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.737322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.737322 (E_RNA) where: Base-Base interactions energy: -149.038 where: short stacking energy: -111.350 Base-Backbone interact. energy: -0.548 local terms energy: -167.150847 where: bonds (distance) C4'-P energy: -29.743 bonds (distance) P-C4' energy: -47.209 flat angles C4'-P-C4' energy: -35.353 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -28.530 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: 9 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -302.372029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.372029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.372029 (E_RNA) where: Base-Base interactions energy: -136.649 where: short stacking energy: -97.694 Base-Backbone interact. energy: -1.679 local terms energy: -164.044384 where: bonds (distance) C4'-P energy: -43.956 bonds (distance) P-C4' energy: -48.985 flat angles C4'-P-C4' energy: -43.879 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -6.046 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: 5 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -296.108638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.108638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.108638 (E_RNA) where: Base-Base interactions energy: -147.158 where: short stacking energy: -84.925 Base-Backbone interact. energy: 1.452 local terms energy: -150.402512 where: bonds (distance) C4'-P energy: -46.986 bonds (distance) P-C4' energy: -46.370 flat angles C4'-P-C4' energy: -36.620 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -5.850 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: 6 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -276.564988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.564988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.564988 (E_RNA) where: Base-Base interactions energy: -121.753 where: short stacking energy: -64.985 Base-Backbone interact. energy: -1.100 local terms energy: -153.712804 where: bonds (distance) C4'-P energy: -50.065 bonds (distance) P-C4' energy: -39.466 flat angles C4'-P-C4' energy: -35.809 flat angles P-C4'-P energy: -29.947 tors. eta vs tors. theta energy: 1.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -821.751421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.751421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.751421 (E_RNA) where: Base-Base interactions energy: -539.037 where: short stacking energy: -265.579 Base-Backbone interact. energy: -0.189 local terms energy: -282.524611 where: bonds (distance) C4'-P energy: -50.223 bonds (distance) P-C4' energy: -52.296 flat angles C4'-P-C4' energy: -59.767 flat angles P-C4'-P energy: -35.897 tors. eta vs tors. theta energy: -84.341 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: 2, replica: 8 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -730.514111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.514111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.514111 (E_RNA) where: Base-Base interactions energy: -477.549 where: short stacking energy: -243.291 Base-Backbone interact. energy: -0.351 local terms energy: -252.614000 where: bonds (distance) C4'-P energy: -49.347 bonds (distance) P-C4' energy: -51.629 flat angles C4'-P-C4' energy: -51.378 flat angles P-C4'-P energy: -32.650 tors. eta vs tors. theta energy: -67.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -721.314313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.314313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.314313 (E_RNA) where: Base-Base interactions energy: -488.059 where: short stacking energy: -214.177 Base-Backbone interact. energy: -0.872 local terms energy: -232.383112 where: bonds (distance) C4'-P energy: -48.388 bonds (distance) P-C4' energy: -47.371 flat angles C4'-P-C4' energy: -55.151 flat angles P-C4'-P energy: -32.923 tors. eta vs tors. theta energy: -48.549 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: 4 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -701.962506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.962506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.962506 (E_RNA) where: Base-Base interactions energy: -474.272 where: short stacking energy: -203.389 Base-Backbone interact. energy: -0.333 local terms energy: -227.357753 where: bonds (distance) C4'-P energy: -50.269 bonds (distance) P-C4' energy: -44.936 flat angles C4'-P-C4' energy: -53.184 flat angles P-C4'-P energy: -28.902 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: 5, replica: 7 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -614.090459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.090459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.090459 (E_RNA) where: Base-Base interactions energy: -388.648 where: short stacking energy: -190.547 Base-Backbone interact. energy: 2.763 local terms energy: -228.205675 where: bonds (distance) C4'-P energy: -43.192 bonds (distance) P-C4' energy: -48.406 flat angles C4'-P-C4' energy: -45.599 flat angles P-C4'-P energy: -31.520 tors. eta vs tors. theta energy: -59.489 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: 1 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -603.203220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.203220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.203220 (E_RNA) where: Base-Base interactions energy: -397.051 where: short stacking energy: -165.148 Base-Backbone interact. energy: -1.090 local terms energy: -205.062250 where: bonds (distance) C4'-P energy: -45.190 bonds (distance) P-C4' energy: -48.940 flat angles C4'-P-C4' energy: -50.171 flat angles P-C4'-P energy: -31.131 tors. eta vs tors. theta energy: -29.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -317.035510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.035510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.035510 (E_RNA) where: Base-Base interactions energy: -142.589 where: short stacking energy: -98.789 Base-Backbone interact. energy: 1.324 local terms energy: -175.770289 where: bonds (distance) C4'-P energy: -37.554 bonds (distance) P-C4' energy: -46.734 flat angles C4'-P-C4' energy: -48.421 flat angles P-C4'-P energy: -30.224 tors. eta vs tors. theta energy: -12.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -297.530036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.530036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.530036 (E_RNA) where: Base-Base interactions energy: -145.446 where: short stacking energy: -88.365 Base-Backbone interact. energy: -0.976 local terms energy: -151.107934 where: bonds (distance) C4'-P energy: -41.914 bonds (distance) P-C4' energy: -49.235 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -3.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -294.760478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.760478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.760478 (E_RNA) where: Base-Base interactions energy: -157.342 where: short stacking energy: -94.802 Base-Backbone interact. energy: 2.264 local terms energy: -139.682505 where: bonds (distance) C4'-P energy: -41.699 bonds (distance) P-C4' energy: -48.130 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -2.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -277.763260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.763260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.763260 (E_RNA) where: Base-Base interactions energy: -133.436 where: short stacking energy: -86.346 Base-Backbone interact. energy: -0.562 local terms energy: -143.764869 where: bonds (distance) C4'-P energy: -42.667 bonds (distance) P-C4' energy: -39.043 flat angles C4'-P-C4' energy: -38.577 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -10.163 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: 10 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -815.162255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.162255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.162255 (E_RNA) where: Base-Base interactions energy: -534.312 where: short stacking energy: -274.677 Base-Backbone interact. energy: -0.049 local terms energy: -280.800655 where: bonds (distance) C4'-P energy: -38.014 bonds (distance) P-C4' energy: -55.850 flat angles C4'-P-C4' energy: -54.398 flat angles P-C4'-P energy: -46.051 tors. eta vs tors. theta energy: -86.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -738.631462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.631462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.631462 (E_RNA) where: Base-Base interactions energy: -516.713 where: short stacking energy: -221.764 Base-Backbone interact. energy: -0.795 local terms energy: -221.124024 where: bonds (distance) C4'-P energy: -39.053 bonds (distance) P-C4' energy: -52.476 flat angles C4'-P-C4' energy: -49.649 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -53.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -686.682649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.682649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.682649 (E_RNA) where: Base-Base interactions energy: -447.031 where: short stacking energy: -222.799 Base-Backbone interact. energy: -0.620 local terms energy: -239.030994 where: bonds (distance) C4'-P energy: -38.909 bonds (distance) P-C4' energy: -49.206 flat angles C4'-P-C4' energy: -49.433 flat angles P-C4'-P energy: -36.015 tors. eta vs tors. theta energy: -65.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -689.020287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.020287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.020287 (E_RNA) where: Base-Base interactions energy: -482.482 where: short stacking energy: -200.341 Base-Backbone interact. energy: -0.245 local terms energy: -206.293457 where: bonds (distance) C4'-P energy: -41.492 bonds (distance) P-C4' energy: -46.334 flat angles C4'-P-C4' energy: -42.301 flat angles P-C4'-P energy: -34.308 tors. eta vs tors. theta energy: -41.858 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: 5, replica: 7 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -659.639135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.639135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.639135 (E_RNA) where: Base-Base interactions energy: -419.501 where: short stacking energy: -199.011 Base-Backbone interact. energy: -0.648 local terms energy: -239.490039 where: bonds (distance) C4'-P energy: -43.495 bonds (distance) P-C4' energy: -47.821 flat angles C4'-P-C4' energy: -58.648 flat angles P-C4'-P energy: -32.722 tors. eta vs tors. theta energy: -56.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -556.907379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.907379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.907379 (E_RNA) where: Base-Base interactions energy: -362.530 where: short stacking energy: -166.689 Base-Backbone interact. energy: 0.014 local terms energy: -194.391946 where: bonds (distance) C4'-P energy: -43.086 bonds (distance) P-C4' energy: -44.039 flat angles C4'-P-C4' energy: -42.734 flat angles P-C4'-P energy: -33.412 tors. eta vs tors. theta energy: -31.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -319.717756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.717756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.717756 (E_RNA) where: Base-Base interactions energy: -163.668 where: short stacking energy: -98.517 Base-Backbone interact. energy: -1.194 local terms energy: -154.855631 where: bonds (distance) C4'-P energy: -39.606 bonds (distance) P-C4' energy: -42.819 flat angles C4'-P-C4' energy: -37.686 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -10.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -321.035014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.035014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.035014 (E_RNA) where: Base-Base interactions energy: -168.570 where: short stacking energy: -105.029 Base-Backbone interact. energy: -0.530 local terms energy: -151.935455 where: bonds (distance) C4'-P energy: -47.928 bonds (distance) P-C4' energy: -38.304 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -12.140 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: 2 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -290.886952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.886952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.886952 (E_RNA) where: Base-Base interactions energy: -155.091 where: short stacking energy: -85.175 Base-Backbone interact. energy: 5.831 local terms energy: -141.626705 where: bonds (distance) C4'-P energy: -47.929 bonds (distance) P-C4' energy: -33.952 flat angles C4'-P-C4' energy: -41.455 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -0.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -256.071519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.071519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.071519 (E_RNA) where: Base-Base interactions energy: -132.292 where: short stacking energy: -78.887 Base-Backbone interact. energy: 0.251 local terms energy: -124.030616 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -43.306 flat angles C4'-P-C4' energy: -39.004 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: 5.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -819.232167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.232167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.232167 (E_RNA) where: Base-Base interactions energy: -539.059 where: short stacking energy: -268.800 Base-Backbone interact. energy: -0.823 local terms energy: -279.349948 where: bonds (distance) C4'-P energy: -52.944 bonds (distance) P-C4' energy: -46.299 flat angles C4'-P-C4' energy: -57.176 flat angles P-C4'-P energy: -36.792 tors. eta vs tors. theta energy: -86.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -734.708366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.708366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.708366 (E_RNA) where: Base-Base interactions energy: -504.309 where: short stacking energy: -205.884 Base-Backbone interact. energy: -1.896 local terms energy: -228.503854 where: bonds (distance) C4'-P energy: -43.200 bonds (distance) P-C4' energy: -47.573 flat angles C4'-P-C4' energy: -57.928 flat angles P-C4'-P energy: -33.507 tors. eta vs tors. theta energy: -46.296 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: 4 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -692.263392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.263392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.263392 (E_RNA) where: Base-Base interactions energy: -461.514 where: short stacking energy: -200.811 Base-Backbone interact. energy: -0.766 local terms energy: -229.983598 where: bonds (distance) C4'-P energy: -47.454 bonds (distance) P-C4' energy: -42.163 flat angles C4'-P-C4' energy: -46.742 flat angles P-C4'-P energy: -44.027 tors. eta vs tors. theta energy: -49.598 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: 8 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -668.072751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.072751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.072751 (E_RNA) where: Base-Base interactions energy: -431.185 where: short stacking energy: -215.182 Base-Backbone interact. energy: -0.840 local terms energy: -236.047798 where: bonds (distance) C4'-P energy: -43.875 bonds (distance) P-C4' energy: -47.615 flat angles C4'-P-C4' energy: -52.633 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -66.074 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: 7 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -634.991559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.991559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.991559 (E_RNA) where: Base-Base interactions energy: -406.511 where: short stacking energy: -198.589 Base-Backbone interact. energy: -0.716 local terms energy: -227.763953 where: bonds (distance) C4'-P energy: -48.709 bonds (distance) P-C4' energy: -33.746 flat angles C4'-P-C4' energy: -54.212 flat angles P-C4'-P energy: -31.350 tors. eta vs tors. theta energy: -59.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -560.502724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.502724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.502724 (E_RNA) where: Base-Base interactions energy: -357.133 where: short stacking energy: -169.468 Base-Backbone interact. energy: -1.079 local terms energy: -202.291149 where: bonds (distance) C4'-P energy: -51.167 bonds (distance) P-C4' energy: -38.861 flat angles C4'-P-C4' energy: -40.480 flat angles P-C4'-P energy: -33.717 tors. eta vs tors. theta energy: -38.066 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: 9 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -312.337492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.337492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.337492 (E_RNA) where: Base-Base interactions energy: -153.618 where: short stacking energy: -100.976 Base-Backbone interact. energy: -0.807 local terms energy: -157.912474 where: bonds (distance) C4'-P energy: -41.928 bonds (distance) P-C4' energy: -53.243 flat angles C4'-P-C4' energy: -35.786 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -8.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -313.720984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.720984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.720984 (E_RNA) where: Base-Base interactions energy: -151.678 where: short stacking energy: -68.241 Base-Backbone interact. energy: -1.064 local terms energy: -160.979130 where: bonds (distance) C4'-P energy: -42.935 bonds (distance) P-C4' energy: -36.849 flat angles C4'-P-C4' energy: -46.403 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -7.756 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: 9, replica: 2 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -291.823241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.823241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.823241 (E_RNA) where: Base-Base interactions energy: -156.653 where: short stacking energy: -65.369 Base-Backbone interact. energy: -1.939 local terms energy: -133.231140 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -34.688 flat angles C4'-P-C4' energy: -51.241 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -0.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -294.729695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.729695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.729695 (E_RNA) where: Base-Base interactions energy: -147.061 where: short stacking energy: -87.780 Base-Backbone interact. energy: -1.367 local terms energy: -146.301251 where: bonds (distance) C4'-P energy: -43.953 bonds (distance) P-C4' energy: -38.182 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -12.805 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: 10 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -838.483828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.483828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.483828 (E_RNA) where: Base-Base interactions energy: -550.596 where: short stacking energy: -269.434 Base-Backbone interact. energy: -0.394 local terms energy: -287.493770 where: bonds (distance) C4'-P energy: -52.713 bonds (distance) P-C4' energy: -52.303 flat angles C4'-P-C4' energy: -57.564 flat angles P-C4'-P energy: -39.257 tors. eta vs tors. theta energy: -85.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -729.452388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.452388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.452388 (E_RNA) where: Base-Base interactions energy: -488.322 where: short stacking energy: -220.810 Base-Backbone interact. energy: -1.780 local terms energy: -239.349822 where: bonds (distance) C4'-P energy: -45.644 bonds (distance) P-C4' energy: -48.465 flat angles C4'-P-C4' energy: -50.814 flat angles P-C4'-P energy: -34.031 tors. eta vs tors. theta energy: -60.396 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: 4 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -717.813566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.813566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.813566 (E_RNA) where: Base-Base interactions energy: -485.990 where: short stacking energy: -207.236 Base-Backbone interact. energy: -0.998 local terms energy: -230.825617 where: bonds (distance) C4'-P energy: -48.945 bonds (distance) P-C4' energy: -50.457 flat angles C4'-P-C4' energy: -43.014 flat angles P-C4'-P energy: -33.995 tors. eta vs tors. theta energy: -54.416 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: 8 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -676.549828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.549828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.549828 (E_RNA) where: Base-Base interactions energy: -433.994 where: short stacking energy: -209.739 Base-Backbone interact. energy: -0.789 local terms energy: -241.767150 where: bonds (distance) C4'-P energy: -42.673 bonds (distance) P-C4' energy: -44.070 flat angles C4'-P-C4' energy: -56.673 flat angles P-C4'-P energy: -31.208 tors. eta vs tors. theta energy: -67.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -619.848566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.848566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.848566 (E_RNA) where: Base-Base interactions energy: -397.723 where: short stacking energy: -188.932 Base-Backbone interact. energy: -1.393 local terms energy: -220.732309 where: bonds (distance) C4'-P energy: -41.653 bonds (distance) P-C4' energy: -47.743 flat angles C4'-P-C4' energy: -49.846 flat angles P-C4'-P energy: -33.285 tors. eta vs tors. theta energy: -48.206 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: 1 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -544.463410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.463410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.463410 (E_RNA) where: Base-Base interactions energy: -344.301 where: short stacking energy: -163.912 Base-Backbone interact. energy: -0.241 local terms energy: -199.921613 where: bonds (distance) C4'-P energy: -38.720 bonds (distance) P-C4' energy: -44.592 flat angles C4'-P-C4' energy: -48.456 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -42.387 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: 9 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -299.198651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.198651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.198651 (E_RNA) where: Base-Base interactions energy: -132.757 where: short stacking energy: -89.544 Base-Backbone interact. energy: -1.196 local terms energy: -165.245375 where: bonds (distance) C4'-P energy: -39.702 bonds (distance) P-C4' energy: -46.144 flat angles C4'-P-C4' energy: -36.047 flat angles P-C4'-P energy: -28.351 tors. eta vs tors. theta energy: -15.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -315.761798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.761798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.761798 (E_RNA) where: Base-Base interactions energy: -146.367 where: short stacking energy: -87.442 Base-Backbone interact. energy: 4.217 local terms energy: -173.611762 where: bonds (distance) C4'-P energy: -51.448 bonds (distance) P-C4' energy: -43.193 flat angles C4'-P-C4' energy: -44.637 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -9.140 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: 5 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -315.096679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.096679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.096679 (E_RNA) where: Base-Base interactions energy: -152.860 where: short stacking energy: -92.274 Base-Backbone interact. energy: -3.596 local terms energy: -158.640759 where: bonds (distance) C4'-P energy: -40.039 bonds (distance) P-C4' energy: -46.848 flat angles C4'-P-C4' energy: -39.244 flat angles P-C4'-P energy: -31.393 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: 10, replica: 6 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -286.321518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.321518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.321518 (E_RNA) where: Base-Base interactions energy: -151.423 where: short stacking energy: -90.525 Base-Backbone interact. energy: 1.224 local terms energy: -136.122333 where: bonds (distance) C4'-P energy: -35.239 bonds (distance) P-C4' energy: -36.435 flat angles C4'-P-C4' energy: -47.404 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: 1.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -816.151028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.151028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.151028 (E_RNA) where: Base-Base interactions energy: -549.621 where: short stacking energy: -257.821 Base-Backbone interact. energy: -1.685 local terms energy: -264.845632 where: bonds (distance) C4'-P energy: -45.099 bonds (distance) P-C4' energy: -47.073 flat angles C4'-P-C4' energy: -51.234 flat angles P-C4'-P energy: -34.831 tors. eta vs tors. theta energy: -86.609 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: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -726.700390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.700390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.700390 (E_RNA) where: Base-Base interactions energy: -487.972 where: short stacking energy: -210.547 Base-Backbone interact. energy: -1.342 local terms energy: -237.386436 where: bonds (distance) C4'-P energy: -47.731 bonds (distance) P-C4' energy: -54.269 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -29.202 tors. eta vs tors. theta energy: -54.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -683.040349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.040349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.040349 (E_RNA) where: Base-Base interactions energy: -435.782 where: short stacking energy: -209.773 Base-Backbone interact. energy: -1.572 local terms energy: -245.686441 where: bonds (distance) C4'-P energy: -52.165 bonds (distance) P-C4' energy: -47.826 flat angles C4'-P-C4' energy: -49.207 flat angles P-C4'-P energy: -31.888 tors. eta vs tors. theta energy: -64.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -703.497164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.497164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.497164 (E_RNA) where: Base-Base interactions energy: -465.534 where: short stacking energy: -209.819 Base-Backbone interact. energy: 2.569 local terms energy: -240.532058 where: bonds (distance) C4'-P energy: -46.471 bonds (distance) P-C4' energy: -39.018 flat angles C4'-P-C4' energy: -52.140 flat angles P-C4'-P energy: -38.723 tors. eta vs tors. theta energy: -64.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -621.097440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.097440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.097440 (E_RNA) where: Base-Base interactions energy: -378.835 where: short stacking energy: -191.586 Base-Backbone interact. energy: -1.191 local terms energy: -241.071777 where: bonds (distance) C4'-P energy: -45.813 bonds (distance) P-C4' energy: -44.437 flat angles C4'-P-C4' energy: -52.397 flat angles P-C4'-P energy: -34.781 tors. eta vs tors. theta energy: -63.644 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: 6, replica: 1 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -585.280474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.280474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.280474 (E_RNA) where: Base-Base interactions energy: -371.011 where: short stacking energy: -171.003 Base-Backbone interact. energy: -0.388 local terms energy: -213.882238 where: bonds (distance) C4'-P energy: -38.425 bonds (distance) P-C4' energy: -51.533 flat angles C4'-P-C4' energy: -46.554 flat angles P-C4'-P energy: -29.155 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: 7, replica: 9 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -319.743618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.743618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.743618 (E_RNA) where: Base-Base interactions energy: -155.835 where: short stacking energy: -95.086 Base-Backbone interact. energy: 0.021 local terms energy: -163.929559 where: bonds (distance) C4'-P energy: -44.893 bonds (distance) P-C4' energy: -48.706 flat angles C4'-P-C4' energy: -40.577 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -6.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -321.303225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.303225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.303225 (E_RNA) where: Base-Base interactions energy: -159.341 where: short stacking energy: -98.047 Base-Backbone interact. energy: 0.032 local terms energy: -161.994120 where: bonds (distance) C4'-P energy: -37.135 bonds (distance) P-C4' energy: -42.925 flat angles C4'-P-C4' energy: -44.543 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -13.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -278.180538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.180538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.180538 (E_RNA) where: Base-Base interactions energy: -131.994 where: short stacking energy: -82.921 Base-Backbone interact. energy: -0.228 local terms energy: -145.958055 where: bonds (distance) C4'-P energy: -40.853 bonds (distance) P-C4' energy: -46.002 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -1.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -258.976690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.976690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.976690 (E_RNA) where: Base-Base interactions energy: -126.107 where: short stacking energy: -65.507 Base-Backbone interact. energy: 1.293 local terms energy: -134.162443 where: bonds (distance) C4'-P energy: -37.745 bonds (distance) P-C4' energy: -40.157 flat angles C4'-P-C4' energy: -35.159 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: 2.128 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: 10 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -821.856495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.856495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.856495 (E_RNA) where: Base-Base interactions energy: -541.844 where: short stacking energy: -276.514 Base-Backbone interact. energy: -0.096 local terms energy: -279.916558 where: bonds (distance) C4'-P energy: -53.572 bonds (distance) P-C4' energy: -49.075 flat angles C4'-P-C4' energy: -54.907 flat angles P-C4'-P energy: -38.999 tors. eta vs tors. theta energy: -83.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -723.848771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.848771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.848771 (E_RNA) where: Base-Base interactions energy: -495.930 where: short stacking energy: -206.337 Base-Backbone interact. energy: 1.108 local terms energy: -229.027227 where: bonds (distance) C4'-P energy: -52.861 bonds (distance) P-C4' energy: -39.242 flat angles C4'-P-C4' energy: -53.057 flat angles P-C4'-P energy: -29.239 tors. eta vs tors. theta energy: -54.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -708.061500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.061500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.061500 (E_RNA) where: Base-Base interactions energy: -454.322 where: short stacking energy: -213.483 Base-Backbone interact. energy: -0.864 local terms energy: -252.875128 where: bonds (distance) C4'-P energy: -51.538 bonds (distance) P-C4' energy: -50.242 flat angles C4'-P-C4' energy: -53.514 flat angles P-C4'-P energy: -28.483 tors. eta vs tors. theta energy: -69.099 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: 4 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -677.477426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.477426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.477426 (E_RNA) where: Base-Base interactions energy: -447.330 where: short stacking energy: -204.289 Base-Backbone interact. energy: 1.379 local terms energy: -231.525982 where: bonds (distance) C4'-P energy: -46.691 bonds (distance) P-C4' energy: -46.823 flat angles C4'-P-C4' energy: -52.261 flat angles P-C4'-P energy: -33.303 tors. eta vs tors. theta energy: -52.448 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: 7 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -601.937210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.937210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.937210 (E_RNA) where: Base-Base interactions energy: -386.345 where: short stacking energy: -192.504 Base-Backbone interact. energy: 2.658 local terms energy: -218.250405 where: bonds (distance) C4'-P energy: -52.633 bonds (distance) P-C4' energy: -54.504 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -30.317 tors. eta vs tors. theta energy: -47.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -587.777154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.777154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.777154 (E_RNA) where: Base-Base interactions energy: -371.423 where: short stacking energy: -169.995 Base-Backbone interact. energy: -0.441 local terms energy: -215.912772 where: bonds (distance) C4'-P energy: -44.599 bonds (distance) P-C4' energy: -43.486 flat angles C4'-P-C4' energy: -49.376 flat angles P-C4'-P energy: -30.261 tors. eta vs tors. theta energy: -48.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -352.089331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.089331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.089331 (E_RNA) where: Base-Base interactions energy: -165.975 where: short stacking energy: -110.127 Base-Backbone interact. energy: 1.069 local terms energy: -187.184269 where: bonds (distance) C4'-P energy: -44.671 bonds (distance) P-C4' energy: -40.091 flat angles C4'-P-C4' energy: -43.729 flat angles P-C4'-P energy: -42.296 tors. eta vs tors. theta energy: -16.398 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: 297 Temperature: 1.250000 Total energy: -316.175355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.175355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.175355 (E_RNA) where: Base-Base interactions energy: -148.847 where: short stacking energy: -95.887 Base-Backbone interact. energy: 0.036 local terms energy: -167.364555 where: bonds (distance) C4'-P energy: -48.392 bonds (distance) P-C4' energy: -38.081 flat angles C4'-P-C4' energy: -39.834 flat angles P-C4'-P energy: -31.276 tors. eta vs tors. theta energy: -9.782 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: 297 Temperature: 1.300000 Total energy: -280.602858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.602858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.602858 (E_RNA) where: Base-Base interactions energy: -140.418 where: short stacking energy: -85.580 Base-Backbone interact. energy: -0.165 local terms energy: -140.019905 where: bonds (distance) C4'-P energy: -33.339 bonds (distance) P-C4' energy: -44.947 flat angles C4'-P-C4' energy: -37.875 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -3.836 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: 10, replica: 5 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -260.570530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.570530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.570530 (E_RNA) where: Base-Base interactions energy: -120.568 where: short stacking energy: -68.574 Base-Backbone interact. energy: -0.637 local terms energy: -139.365127 where: bonds (distance) C4'-P energy: -39.427 bonds (distance) P-C4' energy: -46.158 flat angles C4'-P-C4' energy: -35.656 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: 1.666 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: 1, replica: 10 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -809.574553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.574553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.574553 (E_RNA) where: Base-Base interactions energy: -537.396 where: short stacking energy: -266.791 Base-Backbone interact. energy: -1.043 local terms energy: -271.135596 where: bonds (distance) C4'-P energy: -47.205 bonds (distance) P-C4' energy: -48.556 flat angles C4'-P-C4' energy: -56.798 flat angles P-C4'-P energy: -38.092 tors. eta vs tors. theta energy: -80.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -703.965631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.965631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.965631 (E_RNA) where: Base-Base interactions energy: -468.199 where: short stacking energy: -206.426 Base-Backbone interact. energy: -0.312 local terms energy: -235.454909 where: bonds (distance) C4'-P energy: -47.562 bonds (distance) P-C4' energy: -54.711 flat angles C4'-P-C4' energy: -50.282 flat angles P-C4'-P energy: -27.220 tors. eta vs tors. theta energy: -55.680 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: 3, replica: 4 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -737.483924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.483924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.483924 (E_RNA) where: Base-Base interactions energy: -502.541 where: short stacking energy: -234.234 Base-Backbone interact. energy: 3.067 local terms energy: -238.010370 where: bonds (distance) C4'-P energy: -47.940 bonds (distance) P-C4' energy: -45.081 flat angles C4'-P-C4' energy: -47.250 flat angles P-C4'-P energy: -32.351 tors. eta vs tors. theta energy: -65.387 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: 8 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -690.493494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.493494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.493494 (E_RNA) where: Base-Base interactions energy: -458.733 where: short stacking energy: -210.434 Base-Backbone interact. energy: -0.186 local terms energy: -231.575055 where: bonds (distance) C4'-P energy: -46.943 bonds (distance) P-C4' energy: -45.017 flat angles C4'-P-C4' energy: -47.467 flat angles P-C4'-P energy: -30.795 tors. eta vs tors. theta energy: -61.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -572.678109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.678109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.678109 (E_RNA) where: Base-Base interactions energy: -348.695 where: short stacking energy: -154.391 Base-Backbone interact. energy: 1.560 local terms energy: -225.542728 where: bonds (distance) C4'-P energy: -48.954 bonds (distance) P-C4' energy: -42.031 flat angles C4'-P-C4' energy: -47.916 flat angles P-C4'-P energy: -37.476 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: 6, replica: 7 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -564.707146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.707146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.707146 (E_RNA) where: Base-Base interactions energy: -370.042 where: short stacking energy: -172.013 Base-Backbone interact. energy: -1.100 local terms energy: -193.565280 where: bonds (distance) C4'-P energy: -41.451 bonds (distance) P-C4' energy: -37.474 flat angles C4'-P-C4' energy: -39.179 flat angles P-C4'-P energy: -32.921 tors. eta vs tors. theta energy: -42.540 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: 9 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -327.927446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.927446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.927446 (E_RNA) where: Base-Base interactions energy: -167.403 where: short stacking energy: -94.139 Base-Backbone interact. energy: -1.197 local terms energy: -159.327086 where: bonds (distance) C4'-P energy: -40.942 bonds (distance) P-C4' energy: -40.398 flat angles C4'-P-C4' energy: -43.975 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -17.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -308.588525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.588525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.588525 (E_RNA) where: Base-Base interactions energy: -153.940 where: short stacking energy: -86.538 Base-Backbone interact. energy: -0.133 local terms energy: -154.515692 where: bonds (distance) C4'-P energy: -46.326 bonds (distance) P-C4' energy: -46.246 flat angles C4'-P-C4' energy: -41.815 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: -6.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -273.889953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.889953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.889953 (E_RNA) where: Base-Base interactions energy: -128.809 where: short stacking energy: -100.120 Base-Backbone interact. energy: -0.882 local terms energy: -144.198713 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -35.102 flat angles C4'-P-C4' energy: -36.263 flat angles P-C4'-P energy: -27.866 tors. eta vs tors. theta energy: -15.891 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: 2 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -274.691680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.691680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.691680 (E_RNA) where: Base-Base interactions energy: -139.602 where: short stacking energy: -86.298 Base-Backbone interact. energy: 1.662 local terms energy: -136.751808 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -47.733 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -4.130 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: 10 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -817.150559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.150559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.150559 (E_RNA) where: Base-Base interactions energy: -539.294 where: short stacking energy: -276.253 Base-Backbone interact. energy: -0.037 local terms energy: -277.820255 where: bonds (distance) C4'-P energy: -50.386 bonds (distance) P-C4' energy: -42.675 flat angles C4'-P-C4' energy: -59.159 flat angles P-C4'-P energy: -43.623 tors. eta vs tors. theta energy: -81.978 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: 4 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -726.716996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.716996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.716996 (E_RNA) where: Base-Base interactions energy: -484.763 where: short stacking energy: -208.514 Base-Backbone interact. energy: -0.221 local terms energy: -241.733939 where: bonds (distance) C4'-P energy: -51.816 bonds (distance) P-C4' energy: -50.171 flat angles C4'-P-C4' energy: -48.343 flat angles P-C4'-P energy: -33.597 tors. eta vs tors. theta energy: -57.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -703.503201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.503201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.503201 (E_RNA) where: Base-Base interactions energy: -475.343 where: short stacking energy: -199.159 Base-Backbone interact. energy: -0.574 local terms energy: -227.586573 where: bonds (distance) C4'-P energy: -46.614 bonds (distance) P-C4' energy: -39.150 flat angles C4'-P-C4' energy: -53.190 flat angles P-C4'-P energy: -34.944 tors. eta vs tors. theta energy: -53.688 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: 8 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -666.474617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.474617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.474617 (E_RNA) where: Base-Base interactions energy: -425.951 where: short stacking energy: -217.273 Base-Backbone interact. energy: -1.380 local terms energy: -239.143664 where: bonds (distance) C4'-P energy: -45.871 bonds (distance) P-C4' energy: -46.567 flat angles C4'-P-C4' energy: -49.788 flat angles P-C4'-P energy: -33.404 tors. eta vs tors. theta energy: -63.515 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: 299 Temperature: 1.100000 Total energy: -584.549462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.549462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.549462 (E_RNA) where: Base-Base interactions energy: -376.732 where: short stacking energy: -175.395 Base-Backbone interact. energy: -1.074 local terms energy: -206.743685 where: bonds (distance) C4'-P energy: -44.533 bonds (distance) P-C4' energy: -44.426 flat angles C4'-P-C4' energy: -43.113 flat angles P-C4'-P energy: -30.625 tors. eta vs tors. theta energy: -44.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -567.892483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.892483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.892483 (E_RNA) where: Base-Base interactions energy: -357.745 where: short stacking energy: -182.350 Base-Backbone interact. energy: 0.147 local terms energy: -210.294695 where: bonds (distance) C4'-P energy: -41.458 bonds (distance) P-C4' energy: -44.606 flat angles C4'-P-C4' energy: -38.877 flat angles P-C4'-P energy: -34.666 tors. eta vs tors. theta energy: -50.688 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: 9 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -319.327500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.327500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.327500 (E_RNA) where: Base-Base interactions energy: -147.566 where: short stacking energy: -82.128 Base-Backbone interact. energy: -1.718 local terms energy: -170.044173 where: bonds (distance) C4'-P energy: -48.257 bonds (distance) P-C4' energy: -37.949 flat angles C4'-P-C4' energy: -48.366 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -9.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -311.443995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.443995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.443995 (E_RNA) where: Base-Base interactions energy: -140.939 where: short stacking energy: -96.425 Base-Backbone interact. energy: -1.958 local terms energy: -168.546733 where: bonds (distance) C4'-P energy: -41.474 bonds (distance) P-C4' energy: -51.220 flat angles C4'-P-C4' energy: -45.733 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -7.163 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: 5 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -223.332791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.332791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.332791 (E_RNA) where: Base-Base interactions energy: -74.515 where: short stacking energy: -57.601 Base-Backbone interact. energy: -0.170 local terms energy: -148.648342 where: bonds (distance) C4'-P energy: -43.539 bonds (distance) P-C4' energy: -33.841 flat angles C4'-P-C4' energy: -49.012 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: 2.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -270.279467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.279467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.279467 (E_RNA) where: Base-Base interactions energy: -138.799 where: short stacking energy: -67.303 Base-Backbone interact. energy: -0.949 local terms energy: -130.531947 where: bonds (distance) C4'-P energy: -32.703 bonds (distance) P-C4' energy: -33.668 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -7.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -819.870480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.870480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.870480 (E_RNA) where: Base-Base interactions energy: -538.146 where: short stacking energy: -260.899 Base-Backbone interact. energy: -0.464 local terms energy: -281.260309 where: bonds (distance) C4'-P energy: -55.938 bonds (distance) P-C4' energy: -40.694 flat angles C4'-P-C4' energy: -61.388 flat angles P-C4'-P energy: -42.369 tors. eta vs tors. theta energy: -80.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -750.353079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.353079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.353079 (E_RNA) where: Base-Base interactions energy: -501.724 where: short stacking energy: -220.840 Base-Backbone interact. energy: -0.398 local terms energy: -248.231104 where: bonds (distance) C4'-P energy: -48.827 bonds (distance) P-C4' energy: -41.322 flat angles C4'-P-C4' energy: -54.397 flat angles P-C4'-P energy: -40.799 tors. eta vs tors. theta energy: -62.885 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: 3 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -701.251172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.251172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.251172 (E_RNA) where: Base-Base interactions energy: -473.882 where: short stacking energy: -207.989 Base-Backbone interact. energy: 1.812 local terms energy: -229.181263 where: bonds (distance) C4'-P energy: -42.594 bonds (distance) P-C4' energy: -46.331 flat angles C4'-P-C4' energy: -46.633 flat angles P-C4'-P energy: -36.378 tors. eta vs tors. theta energy: -57.245 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: 4, replica: 8 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -661.472561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.472561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.472561 (E_RNA) where: Base-Base interactions energy: -418.242 where: short stacking energy: -204.738 Base-Backbone interact. energy: 0.676 local terms energy: -243.906430 where: bonds (distance) C4'-P energy: -53.937 bonds (distance) P-C4' energy: -48.043 flat angles C4'-P-C4' energy: -41.898 flat angles P-C4'-P energy: -38.666 tors. eta vs tors. theta energy: -61.362 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: 7 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -570.880036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.880036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.880036 (E_RNA) where: Base-Base interactions energy: -365.631 where: short stacking energy: -176.290 Base-Backbone interact. energy: -0.862 local terms energy: -204.387112 where: bonds (distance) C4'-P energy: -45.549 bonds (distance) P-C4' energy: -42.236 flat angles C4'-P-C4' energy: -44.857 flat angles P-C4'-P energy: -29.608 tors. eta vs tors. theta energy: -42.138 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: 6, replica: 1 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -555.025404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.025404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.025404 (E_RNA) where: Base-Base interactions energy: -365.388 where: short stacking energy: -178.860 Base-Backbone interact. energy: 1.999 local terms energy: -191.636240 where: bonds (distance) C4'-P energy: -40.190 bonds (distance) P-C4' energy: -42.636 flat angles C4'-P-C4' energy: -46.117 flat angles P-C4'-P energy: -20.933 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: 7, replica: 6 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -334.767185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.767185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.767185 (E_RNA) where: Base-Base interactions energy: -179.557 where: short stacking energy: -97.773 Base-Backbone interact. energy: -0.587 local terms energy: -154.622815 where: bonds (distance) C4'-P energy: -38.813 bonds (distance) P-C4' energy: -47.277 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: -8.284 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: 9 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -303.523068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.523068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.523068 (E_RNA) where: Base-Base interactions energy: -152.804 where: short stacking energy: -97.418 Base-Backbone interact. energy: 2.170 local terms energy: -152.888630 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -37.463 flat angles C4'-P-C4' energy: -48.362 flat angles P-C4'-P energy: -30.331 tors. eta vs tors. theta energy: -14.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -298.302768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.302768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.302768 (E_RNA) where: Base-Base interactions energy: -140.486 where: short stacking energy: -99.460 Base-Backbone interact. energy: -0.816 local terms energy: -157.000280 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -48.202 flat angles C4'-P-C4' energy: -38.266 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -17.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -213.851963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.851963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.851963 (E_RNA) where: Base-Base interactions energy: -64.864 where: short stacking energy: -60.158 Base-Backbone interact. energy: 0.078 local terms energy: -149.066611 where: bonds (distance) C4'-P energy: -35.014 bonds (distance) P-C4' energy: -51.855 flat angles C4'-P-C4' energy: -35.517 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -6.666 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: 1, replica: 10 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -815.373597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.373597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.373597 (E_RNA) where: Base-Base interactions energy: -538.962 where: short stacking energy: -265.011 Base-Backbone interact. energy: -0.253 local terms energy: -276.157883 where: bonds (distance) C4'-P energy: -49.649 bonds (distance) P-C4' energy: -53.519 flat angles C4'-P-C4' energy: -60.758 flat angles P-C4'-P energy: -32.529 tors. eta vs tors. theta energy: -79.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -745.532532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.532532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.532532 (E_RNA) where: Base-Base interactions energy: -494.171 where: short stacking energy: -228.034 Base-Backbone interact. energy: -0.324 local terms energy: -251.038042 where: bonds (distance) C4'-P energy: -51.190 bonds (distance) P-C4' energy: -43.564 flat angles C4'-P-C4' energy: -55.921 flat angles P-C4'-P energy: -38.180 tors. eta vs tors. theta energy: -62.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -697.904981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.904981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.904981 (E_RNA) where: Base-Base interactions energy: -477.711 where: short stacking energy: -207.278 Base-Backbone interact. energy: 0.354 local terms energy: -220.548166 where: bonds (distance) C4'-P energy: -44.594 bonds (distance) P-C4' energy: -45.432 flat angles C4'-P-C4' energy: -45.466 flat angles P-C4'-P energy: -29.895 tors. eta vs tors. theta energy: -55.162 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: 8 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -682.135575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.135575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.135575 (E_RNA) where: Base-Base interactions energy: -438.416 where: short stacking energy: -215.461 Base-Backbone interact. energy: -0.608 local terms energy: -243.111726 where: bonds (distance) C4'-P energy: -42.699 bonds (distance) P-C4' energy: -46.056 flat angles C4'-P-C4' energy: -54.221 flat angles P-C4'-P energy: -36.556 tors. eta vs tors. theta energy: -63.580 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: 7 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -628.937187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.937187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.937187 (E_RNA) where: Base-Base interactions energy: -404.093 where: short stacking energy: -183.963 Base-Backbone interact. energy: -0.333 local terms energy: -224.511565 where: bonds (distance) C4'-P energy: -45.255 bonds (distance) P-C4' energy: -47.524 flat angles C4'-P-C4' energy: -59.474 flat angles P-C4'-P energy: -28.219 tors. eta vs tors. theta energy: -44.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -548.523503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.523503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.523503 (E_RNA) where: Base-Base interactions energy: -357.780 where: short stacking energy: -172.244 Base-Backbone interact. energy: -1.277 local terms energy: -189.465698 where: bonds (distance) C4'-P energy: -41.052 bonds (distance) P-C4' energy: -44.421 flat angles C4'-P-C4' energy: -35.442 flat angles P-C4'-P energy: -29.660 tors. eta vs tors. theta energy: -38.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -321.840626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.840626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.840626 (E_RNA) where: Base-Base interactions energy: -140.867 where: short stacking energy: -89.662 Base-Backbone interact. energy: -0.681 local terms energy: -180.292175 where: bonds (distance) C4'-P energy: -47.961 bonds (distance) P-C4' energy: -52.208 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -31.146 tors. eta vs tors. theta energy: -15.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -310.437272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.437272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.437272 (E_RNA) where: Base-Base interactions energy: -163.602 where: short stacking energy: -106.395 Base-Backbone interact. energy: 1.239 local terms energy: -148.074695 where: bonds (distance) C4'-P energy: -31.098 bonds (distance) P-C4' energy: -48.121 flat angles C4'-P-C4' energy: -34.783 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -16.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -295.292458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.292458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.292458 (E_RNA) where: Base-Base interactions energy: -149.247 where: short stacking energy: -88.476 Base-Backbone interact. energy: -0.614 local terms energy: -145.430947 where: bonds (distance) C4'-P energy: -47.787 bonds (distance) P-C4' energy: -46.005 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -7.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -216.237520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.237520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.237520 (E_RNA) where: Base-Base interactions energy: -86.838 where: short stacking energy: -78.975 Base-Backbone interact. energy: 0.709 local terms energy: -130.108351 where: bonds (distance) C4'-P energy: -37.497 bonds (distance) P-C4' energy: -43.333 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: 4.783 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: 1, replica: 10 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -827.154072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.154072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.154072 (E_RNA) where: Base-Base interactions energy: -539.480 where: short stacking energy: -266.865 Base-Backbone interact. energy: 4.658 local terms energy: -292.331726 where: bonds (distance) C4'-P energy: -56.624 bonds (distance) P-C4' energy: -53.801 flat angles C4'-P-C4' energy: -60.267 flat angles P-C4'-P energy: -39.589 tors. eta vs tors. theta energy: -82.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -758.421433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.421433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.421433 (E_RNA) where: Base-Base interactions energy: -512.305 where: short stacking energy: -232.505 Base-Backbone interact. energy: -0.398 local terms energy: -245.718692 where: bonds (distance) C4'-P energy: -50.325 bonds (distance) P-C4' energy: -51.033 flat angles C4'-P-C4' energy: -43.164 flat angles P-C4'-P energy: -31.956 tors. eta vs tors. theta energy: -69.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -699.304379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.304379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.304379 (E_RNA) where: Base-Base interactions energy: -492.658 where: short stacking energy: -193.040 Base-Backbone interact. energy: 2.240 local terms energy: -208.886779 where: bonds (distance) C4'-P energy: -46.801 bonds (distance) P-C4' energy: -43.399 flat angles C4'-P-C4' energy: -44.937 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -52.570 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: 8 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -672.331990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.331990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.331990 (E_RNA) where: Base-Base interactions energy: -438.032 where: short stacking energy: -220.189 Base-Backbone interact. energy: 0.521 local terms energy: -234.820873 where: bonds (distance) C4'-P energy: -46.262 bonds (distance) P-C4' energy: -48.542 flat angles C4'-P-C4' energy: -50.107 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -63.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -621.890213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.890213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.890213 (E_RNA) where: Base-Base interactions energy: -391.898 where: short stacking energy: -186.271 Base-Backbone interact. energy: -0.203 local terms energy: -229.788980 where: bonds (distance) C4'-P energy: -45.750 bonds (distance) P-C4' energy: -47.065 flat angles C4'-P-C4' energy: -56.205 flat angles P-C4'-P energy: -30.635 tors. eta vs tors. theta energy: -50.133 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: 1 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -547.456729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.456729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.456729 (E_RNA) where: Base-Base interactions energy: -342.857 where: short stacking energy: -177.519 Base-Backbone interact. energy: -2.657 local terms energy: -201.942699 where: bonds (distance) C4'-P energy: -40.827 bonds (distance) P-C4' energy: -42.142 flat angles C4'-P-C4' energy: -48.776 flat angles P-C4'-P energy: -29.823 tors. eta vs tors. theta energy: -40.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -335.350027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.350027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.350027 (E_RNA) where: Base-Base interactions energy: -176.431 where: short stacking energy: -99.626 Base-Backbone interact. energy: -1.492 local terms energy: -157.426482 where: bonds (distance) C4'-P energy: -43.208 bonds (distance) P-C4' energy: -52.103 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -1.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -288.130052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.130052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.130052 (E_RNA) where: Base-Base interactions energy: -129.572 where: short stacking energy: -79.241 Base-Backbone interact. energy: -0.443 local terms energy: -158.114409 where: bonds (distance) C4'-P energy: -38.264 bonds (distance) P-C4' energy: -46.983 flat angles C4'-P-C4' energy: -41.270 flat angles P-C4'-P energy: -31.761 tors. eta vs tors. theta energy: 0.163 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: 9 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -269.636382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.636382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.636382 (E_RNA) where: Base-Base interactions energy: -133.081 where: short stacking energy: -82.333 Base-Backbone interact. energy: 0.064 local terms energy: -136.619016 where: bonds (distance) C4'-P energy: -37.470 bonds (distance) P-C4' energy: -44.686 flat angles C4'-P-C4' energy: -38.227 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -1.729 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: 5 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -245.238513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.238513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.238513 (E_RNA) where: Base-Base interactions energy: -109.439 where: short stacking energy: -67.017 Base-Backbone interact. energy: -0.269 local terms energy: -135.530670 where: bonds (distance) C4'-P energy: -44.406 bonds (distance) P-C4' energy: -42.390 flat angles C4'-P-C4' energy: -36.853 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: 12.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -801.456041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.456041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.456041 (E_RNA) where: Base-Base interactions energy: -513.166 where: short stacking energy: -265.703 Base-Backbone interact. energy: -1.677 local terms energy: -286.613328 where: bonds (distance) C4'-P energy: -50.408 bonds (distance) P-C4' energy: -49.188 flat angles C4'-P-C4' energy: -61.100 flat angles P-C4'-P energy: -37.863 tors. eta vs tors. theta energy: -88.054 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: 4 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -761.592146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.592146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.592146 (E_RNA) where: Base-Base interactions energy: -513.251 where: short stacking energy: -234.289 Base-Backbone interact. energy: -0.362 local terms energy: -247.979118 where: bonds (distance) C4'-P energy: -48.837 bonds (distance) P-C4' energy: -54.449 flat angles C4'-P-C4' energy: -52.547 flat angles P-C4'-P energy: -31.389 tors. eta vs tors. theta energy: -60.756 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: 3, replica: 3 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -717.497623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.497623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.497623 (E_RNA) where: Base-Base interactions energy: -485.972 where: short stacking energy: -207.055 Base-Backbone interact. energy: -1.439 local terms energy: -230.086522 where: bonds (distance) C4'-P energy: -43.261 bonds (distance) P-C4' energy: -46.787 flat angles C4'-P-C4' energy: -59.984 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -52.338 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: 303 Temperature: 1.050000 Total energy: -683.297970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.297970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.297970 (E_RNA) where: Base-Base interactions energy: -445.401 where: short stacking energy: -223.454 Base-Backbone interact. energy: -0.337 local terms energy: -237.559785 where: bonds (distance) C4'-P energy: -37.410 bonds (distance) P-C4' energy: -50.994 flat angles C4'-P-C4' energy: -45.635 flat angles P-C4'-P energy: -30.651 tors. eta vs tors. theta energy: -72.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -616.331380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.331380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.331380 (E_RNA) where: Base-Base interactions energy: -400.226 where: short stacking energy: -193.134 Base-Backbone interact. energy: 0.557 local terms energy: -216.662241 where: bonds (distance) C4'-P energy: -44.634 bonds (distance) P-C4' energy: -49.139 flat angles C4'-P-C4' energy: -46.852 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -49.187 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: 303 Temperature: 1.150000 Total energy: -558.498467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.498467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.498467 (E_RNA) where: Base-Base interactions energy: -357.852 where: short stacking energy: -152.569 Base-Backbone interact. energy: -0.272 local terms energy: -200.374057 where: bonds (distance) C4'-P energy: -42.052 bonds (distance) P-C4' energy: -36.154 flat angles C4'-P-C4' energy: -48.574 flat angles P-C4'-P energy: -35.519 tors. eta vs tors. theta energy: -38.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -337.440928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.440928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.440928 (E_RNA) where: Base-Base interactions energy: -165.912 where: short stacking energy: -95.640 Base-Backbone interact. energy: -0.881 local terms energy: -170.647922 where: bonds (distance) C4'-P energy: -40.429 bonds (distance) P-C4' energy: -51.478 flat angles C4'-P-C4' energy: -38.666 flat angles P-C4'-P energy: -28.972 tors. eta vs tors. theta energy: -11.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -323.032196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.032196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.032196 (E_RNA) where: Base-Base interactions energy: -163.255 where: short stacking energy: -97.687 Base-Backbone interact. energy: -0.277 local terms energy: -159.500714 where: bonds (distance) C4'-P energy: -41.853 bonds (distance) P-C4' energy: -38.318 flat angles C4'-P-C4' energy: -44.318 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -15.016 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: 9 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -284.789273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.789273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.789273 (E_RNA) where: Base-Base interactions energy: -135.978 where: short stacking energy: -82.867 Base-Backbone interact. energy: -0.151 local terms energy: -148.660295 where: bonds (distance) C4'-P energy: -52.469 bonds (distance) P-C4' energy: -41.506 flat angles C4'-P-C4' energy: -38.448 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: 2.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -213.744175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.744175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.744175 (E_RNA) where: Base-Base interactions energy: -84.279 where: short stacking energy: -72.246 Base-Backbone interact. energy: 0.076 local terms energy: -129.541031 where: bonds (distance) C4'-P energy: -40.663 bonds (distance) P-C4' energy: -40.769 flat angles C4'-P-C4' energy: -22.763 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -0.706 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: 10 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -777.674342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.674342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.674342 (E_RNA) where: Base-Base interactions energy: -500.884 where: short stacking energy: -255.807 Base-Backbone interact. energy: -0.681 local terms energy: -276.109154 where: bonds (distance) C4'-P energy: -53.096 bonds (distance) P-C4' energy: -48.458 flat angles C4'-P-C4' energy: -54.955 flat angles P-C4'-P energy: -37.753 tors. eta vs tors. theta energy: -81.847 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: 4 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -778.609989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.609989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.609989 (E_RNA) where: Base-Base interactions energy: -526.903 where: short stacking energy: -231.041 Base-Backbone interact. energy: -1.153 local terms energy: -250.553250 where: bonds (distance) C4'-P energy: -48.984 bonds (distance) P-C4' energy: -47.719 flat angles C4'-P-C4' energy: -50.622 flat angles P-C4'-P energy: -36.383 tors. eta vs tors. theta energy: -66.846 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: 3 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -710.492013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.492013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.492013 (E_RNA) where: Base-Base interactions energy: -461.675 where: short stacking energy: -208.456 Base-Backbone interact. energy: -2.217 local terms energy: -246.599886 where: bonds (distance) C4'-P energy: -51.052 bonds (distance) P-C4' energy: -50.383 flat angles C4'-P-C4' energy: -57.536 flat angles P-C4'-P energy: -32.085 tors. eta vs tors. theta energy: -55.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -658.161821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.161821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.161821 (E_RNA) where: Base-Base interactions energy: -402.450 where: short stacking energy: -182.769 Base-Backbone interact. energy: -0.753 local terms energy: -254.959345 where: bonds (distance) C4'-P energy: -49.525 bonds (distance) P-C4' energy: -57.500 flat angles C4'-P-C4' energy: -53.954 flat angles P-C4'-P energy: -37.945 tors. eta vs tors. theta energy: -56.036 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: 1 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -578.248837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.248837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.248837 (E_RNA) where: Base-Base interactions energy: -370.066 where: short stacking energy: -163.567 Base-Backbone interact. energy: -0.454 local terms energy: -207.729546 where: bonds (distance) C4'-P energy: -41.480 bonds (distance) P-C4' energy: -41.183 flat angles C4'-P-C4' energy: -50.288 flat angles P-C4'-P energy: -28.327 tors. eta vs tors. theta energy: -46.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -599.858766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.858766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.858766 (E_RNA) where: Base-Base interactions energy: -393.992 where: short stacking energy: -179.537 Base-Backbone interact. energy: -0.424 local terms energy: -205.443680 where: bonds (distance) C4'-P energy: -40.746 bonds (distance) P-C4' energy: -48.549 flat angles C4'-P-C4' energy: -44.098 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -45.025 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: 2 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -316.951700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.951700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.951700 (E_RNA) where: Base-Base interactions energy: -158.580 where: short stacking energy: -90.817 Base-Backbone interact. energy: -1.434 local terms energy: -156.937851 where: bonds (distance) C4'-P energy: -40.343 bonds (distance) P-C4' energy: -44.358 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -30.371 tors. eta vs tors. theta energy: -8.693 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: 6 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -310.638503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.638503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.638503 (E_RNA) where: Base-Base interactions energy: -156.968 where: short stacking energy: -90.601 Base-Backbone interact. energy: 1.360 local terms energy: -155.030315 where: bonds (distance) C4'-P energy: -32.065 bonds (distance) P-C4' energy: -44.912 flat angles C4'-P-C4' energy: -41.428 flat angles P-C4'-P energy: -31.645 tors. eta vs tors. theta energy: -4.980 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: 9 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -297.690903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.690903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.690903 (E_RNA) where: Base-Base interactions energy: -142.351 where: short stacking energy: -92.841 Base-Backbone interact. energy: -0.828 local terms energy: -154.512516 where: bonds (distance) C4'-P energy: -38.504 bonds (distance) P-C4' energy: -40.304 flat angles C4'-P-C4' energy: -40.584 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -8.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -204.918932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.918932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.918932 (E_RNA) where: Base-Base interactions energy: -67.618 where: short stacking energy: -64.074 Base-Backbone interact. energy: 3.322 local terms energy: -140.623178 where: bonds (distance) C4'-P energy: -45.145 bonds (distance) P-C4' energy: -41.823 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: 1.763 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: 10 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -787.862791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.862791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.862791 (E_RNA) where: Base-Base interactions energy: -527.328 where: short stacking energy: -261.915 Base-Backbone interact. energy: -1.699 local terms energy: -258.835621 where: bonds (distance) C4'-P energy: -46.389 bonds (distance) P-C4' energy: -44.062 flat angles C4'-P-C4' energy: -51.731 flat angles P-C4'-P energy: -40.149 tors. eta vs tors. theta energy: -76.505 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: 305 Temperature: 0.950000 Total energy: -771.353136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.353136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.353136 (E_RNA) where: Base-Base interactions energy: -504.605 where: short stacking energy: -219.131 Base-Backbone interact. energy: -0.506 local terms energy: -266.241571 where: bonds (distance) C4'-P energy: -52.294 bonds (distance) P-C4' energy: -56.073 flat angles C4'-P-C4' energy: -59.960 flat angles P-C4'-P energy: -33.478 tors. eta vs tors. theta energy: -64.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -721.658381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.658381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.658381 (E_RNA) where: Base-Base interactions energy: -475.282 where: short stacking energy: -199.947 Base-Backbone interact. energy: -1.449 local terms energy: -244.927080 where: bonds (distance) C4'-P energy: -50.574 bonds (distance) P-C4' energy: -47.976 flat angles C4'-P-C4' energy: -46.683 flat angles P-C4'-P energy: -34.363 tors. eta vs tors. theta energy: -65.332 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: 8 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -670.662467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.662467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.662467 (E_RNA) where: Base-Base interactions energy: -438.808 where: short stacking energy: -223.660 Base-Backbone interact. energy: -0.099 local terms energy: -231.755820 where: bonds (distance) C4'-P energy: -40.465 bonds (distance) P-C4' energy: -35.712 flat angles C4'-P-C4' energy: -56.948 flat angles P-C4'-P energy: -36.782 tors. eta vs tors. theta energy: -61.849 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: 1 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -568.521215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.521215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.521215 (E_RNA) where: Base-Base interactions energy: -354.420 where: short stacking energy: -176.101 Base-Backbone interact. energy: -1.290 local terms energy: -212.810417 where: bonds (distance) C4'-P energy: -34.552 bonds (distance) P-C4' energy: -45.950 flat angles C4'-P-C4' energy: -48.546 flat angles P-C4'-P energy: -35.970 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: 6, replica: 7 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -578.024289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.024289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.024289 (E_RNA) where: Base-Base interactions energy: -357.869 where: short stacking energy: -172.574 Base-Backbone interact. energy: -1.132 local terms energy: -219.023334 where: bonds (distance) C4'-P energy: -44.945 bonds (distance) P-C4' energy: -47.774 flat angles C4'-P-C4' energy: -48.463 flat angles P-C4'-P energy: -30.914 tors. eta vs tors. theta energy: -46.928 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: 305 Temperature: 1.200000 Total energy: -317.241921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.241921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.241921 (E_RNA) where: Base-Base interactions energy: -157.442 where: short stacking energy: -96.003 Base-Backbone interact. energy: -0.315 local terms energy: -159.484897 where: bonds (distance) C4'-P energy: -45.118 bonds (distance) P-C4' energy: -46.622 flat angles C4'-P-C4' energy: -39.074 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -15.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -321.442924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.442924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.442924 (E_RNA) where: Base-Base interactions energy: -155.722 where: short stacking energy: -85.253 Base-Backbone interact. energy: -0.968 local terms energy: -164.753015 where: bonds (distance) C4'-P energy: -44.047 bonds (distance) P-C4' energy: -42.444 flat angles C4'-P-C4' energy: -46.706 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -11.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -292.050898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.050898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.050898 (E_RNA) where: Base-Base interactions energy: -157.188 where: short stacking energy: -87.831 Base-Backbone interact. energy: -0.215 local terms energy: -134.647251 where: bonds (distance) C4'-P energy: -39.226 bonds (distance) P-C4' energy: -35.050 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -9.324 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: 5 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -224.062526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.062526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.062526 (E_RNA) where: Base-Base interactions energy: -75.856 where: short stacking energy: -60.273 Base-Backbone interact. energy: 0.011 local terms energy: -148.217878 where: bonds (distance) C4'-P energy: -44.287 bonds (distance) P-C4' energy: -45.820 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -30.342 tors. eta vs tors. theta energy: 2.705 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: 10 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -811.410559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.410559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.410559 (E_RNA) where: Base-Base interactions energy: -521.270 where: short stacking energy: -261.958 Base-Backbone interact. energy: -0.299 local terms energy: -289.841685 where: bonds (distance) C4'-P energy: -53.540 bonds (distance) P-C4' energy: -54.065 flat angles C4'-P-C4' energy: -57.921 flat angles P-C4'-P energy: -44.801 tors. eta vs tors. theta energy: -79.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -745.267022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.267022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.267022 (E_RNA) where: Base-Base interactions energy: -504.943 where: short stacking energy: -217.600 Base-Backbone interact. energy: -0.826 local terms energy: -239.498080 where: bonds (distance) C4'-P energy: -46.172 bonds (distance) P-C4' energy: -45.626 flat angles C4'-P-C4' energy: -53.205 flat angles P-C4'-P energy: -38.210 tors. eta vs tors. theta energy: -56.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -712.855232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.855232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.855232 (E_RNA) where: Base-Base interactions energy: -476.835 where: short stacking energy: -216.219 Base-Backbone interact. energy: -2.299 local terms energy: -233.721127 where: bonds (distance) C4'-P energy: -54.031 bonds (distance) P-C4' energy: -37.502 flat angles C4'-P-C4' energy: -54.180 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -62.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -635.970468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.970468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.970468 (E_RNA) where: Base-Base interactions energy: -407.131 where: short stacking energy: -213.301 Base-Backbone interact. energy: -0.311 local terms energy: -228.528349 where: bonds (distance) C4'-P energy: -38.514 bonds (distance) P-C4' energy: -44.196 flat angles C4'-P-C4' energy: -48.526 flat angles P-C4'-P energy: -34.045 tors. eta vs tors. theta energy: -63.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -574.937051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.937051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.937051 (E_RNA) where: Base-Base interactions energy: -367.673 where: short stacking energy: -161.517 Base-Backbone interact. energy: -1.329 local terms energy: -205.935302 where: bonds (distance) C4'-P energy: -47.010 bonds (distance) P-C4' energy: -43.937 flat angles C4'-P-C4' energy: -46.227 flat angles P-C4'-P energy: -36.862 tors. eta vs tors. theta energy: -31.899 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: 6, replica: 7 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -557.002703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.002703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.002703 (E_RNA) where: Base-Base interactions energy: -355.979 where: short stacking energy: -180.363 Base-Backbone interact. energy: 3.156 local terms energy: -204.180525 where: bonds (distance) C4'-P energy: -52.231 bonds (distance) P-C4' energy: -33.853 flat angles C4'-P-C4' energy: -46.848 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -45.388 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: 2 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -394.144953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.144953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.144953 (E_RNA) where: Base-Base interactions energy: -218.455 where: short stacking energy: -111.338 Base-Backbone interact. energy: 0.283 local terms energy: -175.972622 where: bonds (distance) C4'-P energy: -38.554 bonds (distance) P-C4' energy: -39.399 flat angles C4'-P-C4' energy: -48.587 flat angles P-C4'-P energy: -34.360 tors. eta vs tors. theta energy: -15.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -301.566825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.566825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.566825 (E_RNA) where: Base-Base interactions energy: -154.520 where: short stacking energy: -93.764 Base-Backbone interact. energy: 5.539 local terms energy: -152.585858 where: bonds (distance) C4'-P energy: -39.758 bonds (distance) P-C4' energy: -44.688 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -10.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -241.049429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.049429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.049429 (E_RNA) where: Base-Base interactions energy: -77.606 where: short stacking energy: -70.771 Base-Backbone interact. energy: -0.404 local terms energy: -163.038894 where: bonds (distance) C4'-P energy: -52.196 bonds (distance) P-C4' energy: -43.754 flat angles C4'-P-C4' energy: -38.607 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -4.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -282.138422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.138422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.138422 (E_RNA) where: Base-Base interactions energy: -132.083 where: short stacking energy: -76.991 Base-Backbone interact. energy: 7.411 local terms energy: -157.466635 where: bonds (distance) C4'-P energy: -51.698 bonds (distance) P-C4' energy: -46.988 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -3.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -774.807243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.807243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.807243 (E_RNA) where: Base-Base interactions energy: -508.161 where: short stacking energy: -264.716 Base-Backbone interact. energy: -0.375 local terms energy: -266.271778 where: bonds (distance) C4'-P energy: -43.894 bonds (distance) P-C4' energy: -51.233 flat angles C4'-P-C4' energy: -55.488 flat angles P-C4'-P energy: -35.616 tors. eta vs tors. theta energy: -80.040 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: 307 Temperature: 0.950000 Total energy: -749.425619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.425619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.425619 (E_RNA) where: Base-Base interactions energy: -502.001 where: short stacking energy: -213.907 Base-Backbone interact. energy: -0.565 local terms energy: -246.859463 where: bonds (distance) C4'-P energy: -50.954 bonds (distance) P-C4' energy: -46.462 flat angles C4'-P-C4' energy: -50.507 flat angles P-C4'-P energy: -35.616 tors. eta vs tors. theta energy: -63.321 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: 3 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -735.444194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.444194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.444194 (E_RNA) where: Base-Base interactions energy: -486.427 where: short stacking energy: -225.776 Base-Backbone interact. energy: -1.422 local terms energy: -247.595350 where: bonds (distance) C4'-P energy: -45.535 bonds (distance) P-C4' energy: -51.575 flat angles C4'-P-C4' energy: -51.225 flat angles P-C4'-P energy: -36.860 tors. eta vs tors. theta energy: -62.401 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: 8 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -647.066921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.066921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.066921 (E_RNA) where: Base-Base interactions energy: -416.626 where: short stacking energy: -214.561 Base-Backbone interact. energy: -0.101 local terms energy: -230.339598 where: bonds (distance) C4'-P energy: -48.927 bonds (distance) P-C4' energy: -37.805 flat angles C4'-P-C4' energy: -47.635 flat angles P-C4'-P energy: -30.831 tors. eta vs tors. theta energy: -65.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -583.516038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.516038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.516038 (E_RNA) where: Base-Base interactions energy: -379.733 where: short stacking energy: -183.676 Base-Backbone interact. energy: -1.227 local terms energy: -202.556280 where: bonds (distance) C4'-P energy: -39.962 bonds (distance) P-C4' energy: -32.469 flat angles C4'-P-C4' energy: -53.702 flat angles P-C4'-P energy: -32.311 tors. eta vs tors. theta energy: -44.112 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: 7 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -588.982218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.982218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.982218 (E_RNA) where: Base-Base interactions energy: -373.982 where: short stacking energy: -176.701 Base-Backbone interact. energy: -1.119 local terms energy: -213.882045 where: bonds (distance) C4'-P energy: -37.101 bonds (distance) P-C4' energy: -42.626 flat angles C4'-P-C4' energy: -46.969 flat angles P-C4'-P energy: -35.653 tors. eta vs tors. theta energy: -51.533 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: 2 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -398.606505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.606505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.606505 (E_RNA) where: Base-Base interactions energy: -232.123 where: short stacking energy: -127.142 Base-Backbone interact. energy: -0.798 local terms energy: -165.685805 where: bonds (distance) C4'-P energy: -35.744 bonds (distance) P-C4' energy: -38.895 flat angles C4'-P-C4' energy: -45.804 flat angles P-C4'-P energy: -30.174 tors. eta vs tors. theta energy: -15.069 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: 8, replica: 5 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -226.874080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.874080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.874080 (E_RNA) where: Base-Base interactions energy: -79.098 where: short stacking energy: -66.779 Base-Backbone interact. energy: 1.764 local terms energy: -149.539406 where: bonds (distance) C4'-P energy: -38.228 bonds (distance) P-C4' energy: -49.163 flat angles C4'-P-C4' energy: -38.665 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: 2.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -286.734328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.734328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.734328 (E_RNA) where: Base-Base interactions energy: -143.381 where: short stacking energy: -87.890 Base-Backbone interact. energy: 2.487 local terms energy: -145.840758 where: bonds (distance) C4'-P energy: -36.248 bonds (distance) P-C4' energy: -36.463 flat angles C4'-P-C4' energy: -45.266 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -3.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -259.876220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.876220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.876220 (E_RNA) where: Base-Base interactions energy: -141.287 where: short stacking energy: -71.196 Base-Backbone interact. energy: 2.285 local terms energy: -120.873982 where: bonds (distance) C4'-P energy: -43.935 bonds (distance) P-C4' energy: -37.699 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: 11.219 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: 4 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -771.829502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.829502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.829502 (E_RNA) where: Base-Base interactions energy: -521.875 where: short stacking energy: -225.385 Base-Backbone interact. energy: -1.235 local terms energy: -248.719800 where: bonds (distance) C4'-P energy: -53.718 bonds (distance) P-C4' energy: -51.520 flat angles C4'-P-C4' energy: -49.245 flat angles P-C4'-P energy: -32.684 tors. eta vs tors. theta energy: -61.553 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: 10 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -758.443803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.443803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.443803 (E_RNA) where: Base-Base interactions energy: -494.049 where: short stacking energy: -249.376 Base-Backbone interact. energy: -0.752 local terms energy: -263.642953 where: bonds (distance) C4'-P energy: -48.223 bonds (distance) P-C4' energy: -43.785 flat angles C4'-P-C4' energy: -54.962 flat angles P-C4'-P energy: -39.711 tors. eta vs tors. theta energy: -76.962 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: 3 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -720.115912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.115912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.115912 (E_RNA) where: Base-Base interactions energy: -469.004 where: short stacking energy: -214.218 Base-Backbone interact. energy: 2.179 local terms energy: -253.291086 where: bonds (distance) C4'-P energy: -54.281 bonds (distance) P-C4' energy: -44.481 flat angles C4'-P-C4' energy: -54.879 flat angles P-C4'-P energy: -38.858 tors. eta vs tors. theta energy: -60.792 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: 308 Temperature: 1.050000 Total energy: -639.288615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.288615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.288615 (E_RNA) where: Base-Base interactions energy: -406.756 where: short stacking energy: -203.005 Base-Backbone interact. energy: 0.079 local terms energy: -232.611698 where: bonds (distance) C4'-P energy: -49.995 bonds (distance) P-C4' energy: -54.586 flat angles C4'-P-C4' energy: -51.824 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -54.676 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: 7 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -630.873697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.873697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.873697 (E_RNA) where: Base-Base interactions energy: -396.293 where: short stacking energy: -180.686 Base-Backbone interact. energy: -1.702 local terms energy: -232.878511 where: bonds (distance) C4'-P energy: -45.230 bonds (distance) P-C4' energy: -42.016 flat angles C4'-P-C4' energy: -54.361 flat angles P-C4'-P energy: -32.681 tors. eta vs tors. theta energy: -58.592 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: 1 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -556.416313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.416313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.416313 (E_RNA) where: Base-Base interactions energy: -333.253 where: short stacking energy: -157.721 Base-Backbone interact. energy: -0.662 local terms energy: -222.501369 where: bonds (distance) C4'-P energy: -50.072 bonds (distance) P-C4' energy: -47.315 flat angles C4'-P-C4' energy: -50.041 flat angles P-C4'-P energy: -37.209 tors. eta vs tors. theta energy: -37.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -396.780964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.780964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.780964 (E_RNA) where: Base-Base interactions energy: -232.414 where: short stacking energy: -129.213 Base-Backbone interact. energy: -0.949 local terms energy: -163.417449 where: bonds (distance) C4'-P energy: -33.329 bonds (distance) P-C4' energy: -45.576 flat angles C4'-P-C4' energy: -47.379 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -10.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -235.267951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.267951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.267951 (E_RNA) where: Base-Base interactions energy: -101.968 where: short stacking energy: -92.815 Base-Backbone interact. energy: -1.156 local terms energy: -132.143269 where: bonds (distance) C4'-P energy: -32.935 bonds (distance) P-C4' energy: -38.411 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -10.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -296.323662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.323662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.323662 (E_RNA) where: Base-Base interactions energy: -151.563 where: short stacking energy: -96.965 Base-Backbone interact. energy: -0.461 local terms energy: -144.299616 where: bonds (distance) C4'-P energy: -31.801 bonds (distance) P-C4' energy: -33.834 flat angles C4'-P-C4' energy: -44.341 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -16.065 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: 308 Temperature: 1.350000 Total energy: -264.314770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.314770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.314770 (E_RNA) where: Base-Base interactions energy: -125.973 where: short stacking energy: -73.569 Base-Backbone interact. energy: 0.578 local terms energy: -138.919516 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -44.726 flat angles C4'-P-C4' energy: -40.323 flat angles P-C4'-P energy: -30.099 tors. eta vs tors. theta energy: 5.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -776.764728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.764728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.764728 (E_RNA) where: Base-Base interactions energy: -515.859 where: short stacking energy: -245.017 Base-Backbone interact. energy: -1.106 local terms energy: -259.799599 where: bonds (distance) C4'-P energy: -50.038 bonds (distance) P-C4' energy: -50.631 flat angles C4'-P-C4' energy: -55.711 flat angles P-C4'-P energy: -38.274 tors. eta vs tors. theta energy: -65.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -717.868025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.868025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.868025 (E_RNA) where: Base-Base interactions energy: -478.141 where: short stacking energy: -217.400 Base-Backbone interact. energy: -1.433 local terms energy: -238.294008 where: bonds (distance) C4'-P energy: -46.809 bonds (distance) P-C4' energy: -49.291 flat angles C4'-P-C4' energy: -51.225 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -66.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -749.222520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.222520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.222520 (E_RNA) where: Base-Base interactions energy: -496.883 where: short stacking energy: -238.851 Base-Backbone interact. energy: -0.794 local terms energy: -251.545520 where: bonds (distance) C4'-P energy: -41.308 bonds (distance) P-C4' energy: -48.886 flat angles C4'-P-C4' energy: -55.680 flat angles P-C4'-P energy: -37.571 tors. eta vs tors. theta energy: -68.099 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: 7 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -640.845044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.845044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.845044 (E_RNA) where: Base-Base interactions energy: -389.432 where: short stacking energy: -198.501 Base-Backbone interact. energy: -0.384 local terms energy: -251.028474 where: bonds (distance) C4'-P energy: -52.073 bonds (distance) P-C4' energy: -50.116 flat angles C4'-P-C4' energy: -51.593 flat angles P-C4'-P energy: -35.231 tors. eta vs tors. theta energy: -62.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -624.997313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.997313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.997313 (E_RNA) where: Base-Base interactions energy: -403.238 where: short stacking energy: -210.649 Base-Backbone interact. energy: 0.057 local terms energy: -221.817054 where: bonds (distance) C4'-P energy: -50.093 bonds (distance) P-C4' energy: -37.128 flat angles C4'-P-C4' energy: -46.245 flat angles P-C4'-P energy: -28.677 tors. eta vs tors. theta energy: -59.674 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: 309 Temperature: 1.150000 Total energy: -538.589296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.589296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.589296 (E_RNA) where: Base-Base interactions energy: -350.075 where: short stacking energy: -163.916 Base-Backbone interact. energy: -0.343 local terms energy: -188.172072 where: bonds (distance) C4'-P energy: -40.148 bonds (distance) P-C4' energy: -47.441 flat angles C4'-P-C4' energy: -37.948 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -35.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -377.220722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.220722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.220722 (E_RNA) where: Base-Base interactions energy: -209.350 where: short stacking energy: -112.251 Base-Backbone interact. energy: 3.298 local terms energy: -171.168111 where: bonds (distance) C4'-P energy: -45.218 bonds (distance) P-C4' energy: -37.073 flat angles C4'-P-C4' energy: -41.146 flat angles P-C4'-P energy: -27.198 tors. eta vs tors. theta energy: -20.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -310.956638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.956638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.956638 (E_RNA) where: Base-Base interactions energy: -152.185 where: short stacking energy: -105.820 Base-Backbone interact. energy: -1.303 local terms energy: -157.468489 where: bonds (distance) C4'-P energy: -40.383 bonds (distance) P-C4' energy: -37.173 flat angles C4'-P-C4' energy: -43.066 flat angles P-C4'-P energy: -26.198 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: 9, replica: 5 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -245.687414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.687414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.687414 (E_RNA) where: Base-Base interactions energy: -112.799 where: short stacking energy: -65.916 Base-Backbone interact. energy: 0.949 local terms energy: -133.836718 where: bonds (distance) C4'-P energy: -45.363 bonds (distance) P-C4' energy: -43.171 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -1.665 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: 6 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -276.825501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.825501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.825501 (E_RNA) where: Base-Base interactions energy: -127.116 where: short stacking energy: -81.369 Base-Backbone interact. energy: -0.991 local terms energy: -148.718854 where: bonds (distance) C4'-P energy: -39.507 bonds (distance) P-C4' energy: -39.139 flat angles C4'-P-C4' energy: -36.688 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -8.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -806.868266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.868266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.868266 (E_RNA) where: Base-Base interactions energy: -541.025 where: short stacking energy: -233.467 Base-Backbone interact. energy: -0.418 local terms energy: -265.424989 where: bonds (distance) C4'-P energy: -52.235 bonds (distance) P-C4' energy: -48.417 flat angles C4'-P-C4' energy: -56.100 flat angles P-C4'-P energy: -43.419 tors. eta vs tors. theta energy: -65.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -712.935070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.935070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.935070 (E_RNA) where: Base-Base interactions energy: -487.964 where: short stacking energy: -219.325 Base-Backbone interact. energy: 0.674 local terms energy: -225.645677 where: bonds (distance) C4'-P energy: -46.176 bonds (distance) P-C4' energy: -51.677 flat angles C4'-P-C4' energy: -48.522 flat angles P-C4'-P energy: -27.630 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: 10 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -745.648616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.648616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.648616 (E_RNA) where: Base-Base interactions energy: -484.860 where: short stacking energy: -240.227 Base-Backbone interact. energy: -0.961 local terms energy: -259.827774 where: bonds (distance) C4'-P energy: -47.422 bonds (distance) P-C4' energy: -49.689 flat angles C4'-P-C4' energy: -53.031 flat angles P-C4'-P energy: -35.392 tors. eta vs tors. theta energy: -74.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -665.669735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.669735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.669735 (E_RNA) where: Base-Base interactions energy: -415.164 where: short stacking energy: -213.240 Base-Backbone interact. energy: -0.036 local terms energy: -250.469603 where: bonds (distance) C4'-P energy: -46.383 bonds (distance) P-C4' energy: -47.756 flat angles C4'-P-C4' energy: -50.846 flat angles P-C4'-P energy: -36.117 tors. eta vs tors. theta energy: -69.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -640.781317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.781317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.781317 (E_RNA) where: Base-Base interactions energy: -402.442 where: short stacking energy: -198.860 Base-Backbone interact. energy: 0.780 local terms energy: -239.118903 where: bonds (distance) C4'-P energy: -47.461 bonds (distance) P-C4' energy: -43.989 flat angles C4'-P-C4' energy: -52.718 flat angles P-C4'-P energy: -39.267 tors. eta vs tors. theta energy: -55.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -563.763701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.763701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.763701 (E_RNA) where: Base-Base interactions energy: -356.553 where: short stacking energy: -159.151 Base-Backbone interact. energy: -1.674 local terms energy: -205.536675 where: bonds (distance) C4'-P energy: -46.640 bonds (distance) P-C4' energy: -47.764 flat angles C4'-P-C4' energy: -49.187 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -34.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -388.565604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.565604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.565604 (E_RNA) where: Base-Base interactions energy: -196.880 where: short stacking energy: -101.709 Base-Backbone interact. energy: -1.930 local terms energy: -189.756290 where: bonds (distance) C4'-P energy: -44.287 bonds (distance) P-C4' energy: -47.729 flat angles C4'-P-C4' energy: -45.042 flat angles P-C4'-P energy: -30.933 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: 9 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -319.415910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.415910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.415910 (E_RNA) where: Base-Base interactions energy: -139.001 where: short stacking energy: -74.379 Base-Backbone interact. energy: -2.136 local terms energy: -178.278675 where: bonds (distance) C4'-P energy: -40.263 bonds (distance) P-C4' energy: -45.651 flat angles C4'-P-C4' energy: -44.003 flat angles P-C4'-P energy: -33.051 tors. eta vs tors. theta energy: -15.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -278.181387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.181387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.181387 (E_RNA) where: Base-Base interactions energy: -136.181 where: short stacking energy: -80.419 Base-Backbone interact. energy: -0.599 local terms energy: -141.400981 where: bonds (distance) C4'-P energy: -48.793 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -39.811 flat angles P-C4'-P energy: -12.456 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: 10, replica: 5 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -227.198377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.198377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.198377 (E_RNA) where: Base-Base interactions energy: -92.641 where: short stacking energy: -77.091 Base-Backbone interact. energy: 0.596 local terms energy: -135.153578 where: bonds (distance) C4'-P energy: -31.837 bonds (distance) P-C4' energy: -40.366 flat angles C4'-P-C4' energy: -45.344 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -3.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -794.853341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.853341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.853341 (E_RNA) where: Base-Base interactions energy: -529.751 where: short stacking energy: -228.571 Base-Backbone interact. energy: -0.608 local terms energy: -264.494250 where: bonds (distance) C4'-P energy: -51.492 bonds (distance) P-C4' energy: -48.749 flat angles C4'-P-C4' energy: -55.581 flat angles P-C4'-P energy: -40.243 tors. eta vs tors. theta energy: -68.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -755.923221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.923221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.923221 (E_RNA) where: Base-Base interactions energy: -506.530 where: short stacking energy: -229.028 Base-Backbone interact. energy: 3.333 local terms energy: -252.726656 where: bonds (distance) C4'-P energy: -47.704 bonds (distance) P-C4' energy: -50.351 flat angles C4'-P-C4' energy: -58.274 flat angles P-C4'-P energy: -34.753 tors. eta vs tors. theta energy: -61.645 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: 10 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -734.400119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.400119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.400119 (E_RNA) where: Base-Base interactions energy: -478.057 where: short stacking energy: -233.176 Base-Backbone interact. energy: -1.271 local terms energy: -255.072201 where: bonds (distance) C4'-P energy: -45.380 bonds (distance) P-C4' energy: -49.303 flat angles C4'-P-C4' energy: -53.991 flat angles P-C4'-P energy: -35.992 tors. eta vs tors. theta energy: -70.405 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: 7 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -654.053559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.053559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.053559 (E_RNA) where: Base-Base interactions energy: -418.103 where: short stacking energy: -214.301 Base-Backbone interact. energy: -0.043 local terms energy: -235.907766 where: bonds (distance) C4'-P energy: -41.238 bonds (distance) P-C4' energy: -42.233 flat angles C4'-P-C4' energy: -44.999 flat angles P-C4'-P energy: -40.574 tors. eta vs tors. theta energy: -66.864 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: 8 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -633.141698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.141698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.141698 (E_RNA) where: Base-Base interactions energy: -395.127 where: short stacking energy: -207.750 Base-Backbone interact. energy: -0.301 local terms energy: -237.713746 where: bonds (distance) C4'-P energy: -41.264 bonds (distance) P-C4' energy: -49.837 flat angles C4'-P-C4' energy: -54.802 flat angles P-C4'-P energy: -35.202 tors. eta vs tors. theta energy: -56.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -566.482635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.482635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.482635 (E_RNA) where: Base-Base interactions energy: -366.529 where: short stacking energy: -172.172 Base-Backbone interact. energy: 0.126 local terms energy: -200.080303 where: bonds (distance) C4'-P energy: -42.821 bonds (distance) P-C4' energy: -45.497 flat angles C4'-P-C4' energy: -36.712 flat angles P-C4'-P energy: -32.263 tors. eta vs tors. theta energy: -42.788 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: 2 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -384.975113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.975113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.975113 (E_RNA) where: Base-Base interactions energy: -209.022 where: short stacking energy: -105.190 Base-Backbone interact. energy: 0.468 local terms energy: -176.420862 where: bonds (distance) C4'-P energy: -43.354 bonds (distance) P-C4' energy: -50.513 flat angles C4'-P-C4' energy: -36.905 flat angles P-C4'-P energy: -31.072 tors. eta vs tors. theta energy: -14.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -323.432119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.432119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.432119 (E_RNA) where: Base-Base interactions energy: -154.209 where: short stacking energy: -89.157 Base-Backbone interact. energy: 0.283 local terms energy: -169.506273 where: bonds (distance) C4'-P energy: -43.351 bonds (distance) P-C4' energy: -52.599 flat angles C4'-P-C4' energy: -23.244 flat angles P-C4'-P energy: -32.524 tors. eta vs tors. theta energy: -17.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -298.222259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.222259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.222259 (E_RNA) where: Base-Base interactions energy: -150.070 where: short stacking energy: -94.719 Base-Backbone interact. energy: -1.505 local terms energy: -146.647945 where: bonds (distance) C4'-P energy: -36.572 bonds (distance) P-C4' energy: -43.402 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -14.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -217.377561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.377561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.377561 (E_RNA) where: Base-Base interactions energy: -62.846 where: short stacking energy: -53.092 Base-Backbone interact. energy: -0.310 local terms energy: -154.221926 where: bonds (distance) C4'-P energy: -39.116 bonds (distance) P-C4' energy: -39.875 flat angles C4'-P-C4' energy: -44.663 flat angles P-C4'-P energy: -31.228 tors. eta vs tors. theta energy: 0.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -802.601220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.601220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.601220 (E_RNA) where: Base-Base interactions energy: -550.515 where: short stacking energy: -235.347 Base-Backbone interact. energy: -1.598 local terms energy: -250.488284 where: bonds (distance) C4'-P energy: -49.650 bonds (distance) P-C4' energy: -53.323 flat angles C4'-P-C4' energy: -55.137 flat angles P-C4'-P energy: -27.569 tors. eta vs tors. theta energy: -64.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -749.055024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.055024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.055024 (E_RNA) where: Base-Base interactions energy: -495.118 where: short stacking energy: -222.126 Base-Backbone interact. energy: 1.686 local terms energy: -255.623339 where: bonds (distance) C4'-P energy: -47.389 bonds (distance) P-C4' energy: -54.229 flat angles C4'-P-C4' energy: -55.265 flat angles P-C4'-P energy: -35.974 tors. eta vs tors. theta energy: -62.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -706.875668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.875668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.875668 (E_RNA) where: Base-Base interactions energy: -453.772 where: short stacking energy: -234.442 Base-Backbone interact. energy: 1.857 local terms energy: -254.960680 where: bonds (distance) C4'-P energy: -45.772 bonds (distance) P-C4' energy: -41.816 flat angles C4'-P-C4' energy: -58.028 flat angles P-C4'-P energy: -39.037 tors. eta vs tors. theta energy: -70.307 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: 7 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -652.765342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.765342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.765342 (E_RNA) where: Base-Base interactions energy: -423.188 where: short stacking energy: -211.330 Base-Backbone interact. energy: -0.704 local terms energy: -228.873633 where: bonds (distance) C4'-P energy: -42.214 bonds (distance) P-C4' energy: -58.243 flat angles C4'-P-C4' energy: -47.794 flat angles P-C4'-P energy: -29.838 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -606.921449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.921449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.921449 (E_RNA) where: Base-Base interactions energy: -385.701 where: short stacking energy: -190.123 Base-Backbone interact. energy: -0.188 local terms energy: -221.032508 where: bonds (distance) C4'-P energy: -50.827 bonds (distance) P-C4' energy: -40.410 flat angles C4'-P-C4' energy: -52.569 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -51.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -563.429626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.429626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.429626 (E_RNA) where: Base-Base interactions energy: -356.298 where: short stacking energy: -156.781 Base-Backbone interact. energy: -1.691 local terms energy: -205.440845 where: bonds (distance) C4'-P energy: -43.436 bonds (distance) P-C4' energy: -42.041 flat angles C4'-P-C4' energy: -47.453 flat angles P-C4'-P energy: -35.009 tors. eta vs tors. theta energy: -37.501 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: 7, replica: 2 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -364.268031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.268031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.268031 (E_RNA) where: Base-Base interactions energy: -192.189 where: short stacking energy: -104.034 Base-Backbone interact. energy: -0.246 local terms energy: -171.833143 where: bonds (distance) C4'-P energy: -38.714 bonds (distance) P-C4' energy: -42.297 flat angles C4'-P-C4' energy: -45.689 flat angles P-C4'-P energy: -29.248 tors. eta vs tors. theta energy: -15.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -319.715243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.715243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.715243 (E_RNA) where: Base-Base interactions energy: -145.047 where: short stacking energy: -95.254 Base-Backbone interact. energy: -0.179 local terms energy: -174.488858 where: bonds (distance) C4'-P energy: -43.300 bonds (distance) P-C4' energy: -41.165 flat angles C4'-P-C4' energy: -43.791 flat angles P-C4'-P energy: -28.641 tors. eta vs tors. theta energy: -17.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -229.431375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.431375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.431375 (E_RNA) where: Base-Base interactions energy: -85.075 where: short stacking energy: -56.394 Base-Backbone interact. energy: 0.176 local terms energy: -144.533108 where: bonds (distance) C4'-P energy: -42.622 bonds (distance) P-C4' energy: -47.065 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -0.406 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: 9 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -255.214123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.214123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.214123 (E_RNA) where: Base-Base interactions energy: -121.096 where: short stacking energy: -68.305 Base-Backbone interact. energy: 1.886 local terms energy: -136.003626 where: bonds (distance) C4'-P energy: -36.235 bonds (distance) P-C4' energy: -39.149 flat angles C4'-P-C4' energy: -41.610 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: 0.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -805.019920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.019920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.019920 (E_RNA) where: Base-Base interactions energy: -545.878 where: short stacking energy: -239.853 Base-Backbone interact. energy: -0.542 local terms energy: -258.600113 where: bonds (distance) C4'-P energy: -47.661 bonds (distance) P-C4' energy: -50.447 flat angles C4'-P-C4' energy: -53.764 flat angles P-C4'-P energy: -42.693 tors. eta vs tors. theta energy: -64.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -758.763492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.763492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.763492 (E_RNA) where: Base-Base interactions energy: -505.430 where: short stacking energy: -227.756 Base-Backbone interact. energy: 2.289 local terms energy: -255.622153 where: bonds (distance) C4'-P energy: -48.400 bonds (distance) P-C4' energy: -55.150 flat angles C4'-P-C4' energy: -50.790 flat angles P-C4'-P energy: -34.770 tors. eta vs tors. theta energy: -66.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -730.279846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.279846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.279846 (E_RNA) where: Base-Base interactions energy: -460.157 where: short stacking energy: -247.787 Base-Backbone interact. energy: 0.571 local terms energy: -270.693627 where: bonds (distance) C4'-P energy: -47.861 bonds (distance) P-C4' energy: -54.001 flat angles C4'-P-C4' energy: -54.039 flat angles P-C4'-P energy: -31.515 tors. eta vs tors. theta energy: -83.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -662.893214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.893214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.893214 (E_RNA) where: Base-Base interactions energy: -445.895 where: short stacking energy: -201.429 Base-Backbone interact. energy: 0.075 local terms energy: -217.073071 where: bonds (distance) C4'-P energy: -45.411 bonds (distance) P-C4' energy: -48.227 flat angles C4'-P-C4' energy: -36.525 flat angles P-C4'-P energy: -34.622 tors. eta vs tors. theta energy: -52.289 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: 5, replica: 7 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -638.386558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.386558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.386558 (E_RNA) where: Base-Base interactions energy: -402.327 where: short stacking energy: -208.342 Base-Backbone interact. energy: -0.144 local terms energy: -235.915579 where: bonds (distance) C4'-P energy: -44.247 bonds (distance) P-C4' energy: -41.809 flat angles C4'-P-C4' energy: -50.309 flat angles P-C4'-P energy: -38.978 tors. eta vs tors. theta energy: -60.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -556.763642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.763642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.763642 (E_RNA) where: Base-Base interactions energy: -341.197 where: short stacking energy: -149.969 Base-Backbone interact. energy: -1.895 local terms energy: -213.671429 where: bonds (distance) C4'-P energy: -51.711 bonds (distance) P-C4' energy: -44.181 flat angles C4'-P-C4' energy: -40.017 flat angles P-C4'-P energy: -35.102 tors. eta vs tors. theta energy: -42.660 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: 313 Temperature: 1.200000 Total energy: -388.864835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.864835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.864835 (E_RNA) where: Base-Base interactions energy: -214.891 where: short stacking energy: -100.563 Base-Backbone interact. energy: -1.794 local terms energy: -172.179228 where: bonds (distance) C4'-P energy: -51.229 bonds (distance) P-C4' energy: -35.507 flat angles C4'-P-C4' energy: -42.864 flat angles P-C4'-P energy: -28.370 tors. eta vs tors. theta energy: -14.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -321.441205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.441205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.441205 (E_RNA) where: Base-Base interactions energy: -149.417 where: short stacking energy: -91.824 Base-Backbone interact. energy: -0.815 local terms energy: -171.209491 where: bonds (distance) C4'-P energy: -41.967 bonds (distance) P-C4' energy: -56.001 flat angles C4'-P-C4' energy: -37.276 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -15.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -224.245833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.245833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.245833 (E_RNA) where: Base-Base interactions energy: -78.523 where: short stacking energy: -66.134 Base-Backbone interact. energy: -0.498 local terms energy: -145.225199 where: bonds (distance) C4'-P energy: -50.373 bonds (distance) P-C4' energy: -45.440 flat angles C4'-P-C4' energy: -35.536 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: 5.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -240.877439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.877439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.877439 (E_RNA) where: Base-Base interactions energy: -112.141 where: short stacking energy: -69.125 Base-Backbone interact. energy: -0.602 local terms energy: -128.134610 where: bonds (distance) C4'-P energy: -32.624 bonds (distance) P-C4' energy: -52.306 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: 1.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -795.891144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.891144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.891144 (E_RNA) where: Base-Base interactions energy: -534.220 where: short stacking energy: -238.579 Base-Backbone interact. energy: -0.773 local terms energy: -260.897536 where: bonds (distance) C4'-P energy: -54.179 bonds (distance) P-C4' energy: -47.836 flat angles C4'-P-C4' energy: -52.609 flat angles P-C4'-P energy: -38.497 tors. eta vs tors. theta energy: -67.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -735.990085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.990085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.990085 (E_RNA) where: Base-Base interactions energy: -488.084 where: short stacking energy: -226.952 Base-Backbone interact. energy: -1.781 local terms energy: -246.124751 where: bonds (distance) C4'-P energy: -46.026 bonds (distance) P-C4' energy: -53.111 flat angles C4'-P-C4' energy: -47.805 flat angles P-C4'-P energy: -37.028 tors. eta vs tors. theta energy: -62.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -724.345728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.345728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.345728 (E_RNA) where: Base-Base interactions energy: -459.031 where: short stacking energy: -235.120 Base-Backbone interact. energy: -0.234 local terms energy: -265.080641 where: bonds (distance) C4'-P energy: -52.910 bonds (distance) P-C4' energy: -46.281 flat angles C4'-P-C4' energy: -56.073 flat angles P-C4'-P energy: -32.603 tors. eta vs tors. theta energy: -77.214 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: 8 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -676.992050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.992050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.992050 (E_RNA) where: Base-Base interactions energy: -432.372 where: short stacking energy: -213.117 Base-Backbone interact. energy: 0.670 local terms energy: -245.289991 where: bonds (distance) C4'-P energy: -46.209 bonds (distance) P-C4' energy: -45.824 flat angles C4'-P-C4' energy: -56.256 flat angles P-C4'-P energy: -30.784 tors. eta vs tors. theta energy: -66.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -616.348651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.348651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.348651 (E_RNA) where: Base-Base interactions energy: -412.785 where: short stacking energy: -198.356 Base-Backbone interact. energy: -1.648 local terms energy: -201.916165 where: bonds (distance) C4'-P energy: -41.796 bonds (distance) P-C4' energy: -43.993 flat angles C4'-P-C4' energy: -36.552 flat angles P-C4'-P energy: -27.080 tors. eta vs tors. theta energy: -52.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -549.409017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.409017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.409017 (E_RNA) where: Base-Base interactions energy: -351.441 where: short stacking energy: -174.561 Base-Backbone interact. energy: -0.392 local terms energy: -197.575568 where: bonds (distance) C4'-P energy: -41.358 bonds (distance) P-C4' energy: -58.070 flat angles C4'-P-C4' energy: -42.459 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -37.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -366.433603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.433603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.433603 (E_RNA) where: Base-Base interactions energy: -189.021 where: short stacking energy: -113.352 Base-Backbone interact. energy: -0.497 local terms energy: -176.915978 where: bonds (distance) C4'-P energy: -43.343 bonds (distance) P-C4' energy: -49.834 flat angles C4'-P-C4' energy: -43.922 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -18.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -324.244570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.244570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.244570 (E_RNA) where: Base-Base interactions energy: -140.922 where: short stacking energy: -83.542 Base-Backbone interact. energy: -0.597 local terms energy: -182.725133 where: bonds (distance) C4'-P energy: -48.256 bonds (distance) P-C4' energy: -51.232 flat angles C4'-P-C4' energy: -44.183 flat angles P-C4'-P energy: -33.261 tors. eta vs tors. theta energy: -5.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -228.203170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.203170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.203170 (E_RNA) where: Base-Base interactions energy: -90.444 where: short stacking energy: -62.904 Base-Backbone interact. energy: 2.262 local terms energy: -140.021689 where: bonds (distance) C4'-P energy: -41.962 bonds (distance) P-C4' energy: -41.871 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -28.456 tors. eta vs tors. theta energy: -1.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -196.676611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.676611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.676611 (E_RNA) where: Base-Base interactions energy: -71.192 where: short stacking energy: -44.311 Base-Backbone interact. energy: -0.030 local terms energy: -125.454667 where: bonds (distance) C4'-P energy: -33.339 bonds (distance) P-C4' energy: -44.132 flat angles C4'-P-C4' energy: -43.565 flat angles P-C4'-P energy: -11.250 tors. eta vs tors. theta energy: 6.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -786.500442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.500442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.500442 (E_RNA) where: Base-Base interactions energy: -557.082 where: short stacking energy: -222.035 Base-Backbone interact. energy: 0.154 local terms energy: -229.571699 where: bonds (distance) C4'-P energy: -49.116 bonds (distance) P-C4' energy: -48.830 flat angles C4'-P-C4' energy: -39.071 flat angles P-C4'-P energy: -31.295 tors. eta vs tors. theta energy: -61.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -742.026150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.026150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.026150 (E_RNA) where: Base-Base interactions energy: -493.907 where: short stacking energy: -250.321 Base-Backbone interact. energy: -0.523 local terms energy: -247.596486 where: bonds (distance) C4'-P energy: -42.441 bonds (distance) P-C4' energy: -55.281 flat angles C4'-P-C4' energy: -54.878 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -70.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -686.675402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.675402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.675402 (E_RNA) where: Base-Base interactions energy: -456.649 where: short stacking energy: -202.519 Base-Backbone interact. energy: -0.685 local terms energy: -229.341034 where: bonds (distance) C4'-P energy: -48.349 bonds (distance) P-C4' energy: -38.586 flat angles C4'-P-C4' energy: -52.649 flat angles P-C4'-P energy: -33.397 tors. eta vs tors. theta energy: -56.360 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: 8 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -673.441777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.441777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.441777 (E_RNA) where: Base-Base interactions energy: -437.518 where: short stacking energy: -219.241 Base-Backbone interact. energy: -0.976 local terms energy: -234.947928 where: bonds (distance) C4'-P energy: -45.214 bonds (distance) P-C4' energy: -42.801 flat angles C4'-P-C4' energy: -46.629 flat angles P-C4'-P energy: -38.730 tors. eta vs tors. theta energy: -61.574 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: 7 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -626.735705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.735705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.735705 (E_RNA) where: Base-Base interactions energy: -413.795 where: short stacking energy: -194.823 Base-Backbone interact. energy: 3.839 local terms energy: -216.779393 where: bonds (distance) C4'-P energy: -33.896 bonds (distance) P-C4' energy: -49.716 flat angles C4'-P-C4' energy: -48.197 flat angles P-C4'-P energy: -31.187 tors. eta vs tors. theta energy: -53.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -543.537256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.537256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.537256 (E_RNA) where: Base-Base interactions energy: -348.064 where: short stacking energy: -179.463 Base-Backbone interact. energy: 4.432 local terms energy: -199.905256 where: bonds (distance) C4'-P energy: -38.814 bonds (distance) P-C4' energy: -46.421 flat angles C4'-P-C4' energy: -39.922 flat angles P-C4'-P energy: -31.107 tors. eta vs tors. theta energy: -43.640 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: 7, replica: 2 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -381.815686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.815686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.815686 (E_RNA) where: Base-Base interactions energy: -197.284 where: short stacking energy: -121.968 Base-Backbone interact. energy: -0.535 local terms energy: -183.996872 where: bonds (distance) C4'-P energy: -35.526 bonds (distance) P-C4' energy: -51.048 flat angles C4'-P-C4' energy: -40.728 flat angles P-C4'-P energy: -33.757 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: 6 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -314.230525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.230525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.230525 (E_RNA) where: Base-Base interactions energy: -154.777 where: short stacking energy: -98.969 Base-Backbone interact. energy: -0.892 local terms energy: -158.561083 where: bonds (distance) C4'-P energy: -43.872 bonds (distance) P-C4' energy: -43.961 flat angles C4'-P-C4' energy: -36.374 flat angles P-C4'-P energy: -32.158 tors. eta vs tors. theta energy: -2.197 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: 9 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -219.980575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.980575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.980575 (E_RNA) where: Base-Base interactions energy: -66.591 where: short stacking energy: -63.478 Base-Backbone interact. energy: 0.409 local terms energy: -153.799058 where: bonds (distance) C4'-P energy: -45.744 bonds (distance) P-C4' energy: -48.579 flat angles C4'-P-C4' energy: -45.136 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: 3.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -204.828231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.828231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.828231 (E_RNA) where: Base-Base interactions energy: -78.455 where: short stacking energy: -62.750 Base-Backbone interact. energy: -0.622 local terms energy: -125.750667 where: bonds (distance) C4'-P energy: -28.977 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -37.452 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -8.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -775.315292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.315292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.315292 (E_RNA) where: Base-Base interactions energy: -525.889 where: short stacking energy: -230.561 Base-Backbone interact. energy: 0.872 local terms energy: -250.298248 where: bonds (distance) C4'-P energy: -44.472 bonds (distance) P-C4' energy: -54.772 flat angles C4'-P-C4' energy: -57.163 flat angles P-C4'-P energy: -34.865 tors. eta vs tors. theta energy: -59.025 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: 10 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -757.027949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.027949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.027949 (E_RNA) where: Base-Base interactions energy: -497.567 where: short stacking energy: -265.099 Base-Backbone interact. energy: -1.350 local terms energy: -258.110594 where: bonds (distance) C4'-P energy: -42.180 bonds (distance) P-C4' energy: -45.808 flat angles C4'-P-C4' energy: -55.133 flat angles P-C4'-P energy: -27.748 tors. eta vs tors. theta energy: -87.243 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: 3, replica: 3 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -706.659787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.659787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.659787 (E_RNA) where: Base-Base interactions energy: -486.957 where: short stacking energy: -209.689 Base-Backbone interact. energy: 0.921 local terms energy: -220.623130 where: bonds (distance) C4'-P energy: -42.899 bonds (distance) P-C4' energy: -47.592 flat angles C4'-P-C4' energy: -45.746 flat angles P-C4'-P energy: -31.928 tors. eta vs tors. theta energy: -52.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -641.532680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.532680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.532680 (E_RNA) where: Base-Base interactions energy: -417.700 where: short stacking energy: -206.193 Base-Backbone interact. energy: -0.509 local terms energy: -223.324177 where: bonds (distance) C4'-P energy: -35.278 bonds (distance) P-C4' energy: -47.744 flat angles C4'-P-C4' energy: -49.980 flat angles P-C4'-P energy: -30.657 tors. eta vs tors. theta energy: -59.666 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: 7 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -659.231191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.231191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.231191 (E_RNA) where: Base-Base interactions energy: -416.729 where: short stacking energy: -221.534 Base-Backbone interact. energy: -0.232 local terms energy: -242.271012 where: bonds (distance) C4'-P energy: -40.859 bonds (distance) P-C4' energy: -49.106 flat angles C4'-P-C4' energy: -53.500 flat angles P-C4'-P energy: -29.772 tors. eta vs tors. theta energy: -69.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -499.278234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.278234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.278234 (E_RNA) where: Base-Base interactions energy: -298.880 where: short stacking energy: -138.196 Base-Backbone interact. energy: -0.860 local terms energy: -199.538787 where: bonds (distance) C4'-P energy: -48.891 bonds (distance) P-C4' energy: -50.374 flat angles C4'-P-C4' energy: -41.233 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -32.851 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: 2 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -398.604016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.604016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.604016 (E_RNA) where: Base-Base interactions energy: -210.465 where: short stacking energy: -112.765 Base-Backbone interact. energy: -0.624 local terms energy: -187.515259 where: bonds (distance) C4'-P energy: -35.599 bonds (distance) P-C4' energy: -54.759 flat angles C4'-P-C4' energy: -43.785 flat angles P-C4'-P energy: -30.365 tors. eta vs tors. theta energy: -23.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -328.842682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.842682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.842682 (E_RNA) where: Base-Base interactions energy: -174.421 where: short stacking energy: -101.839 Base-Backbone interact. energy: 0.852 local terms energy: -155.273281 where: bonds (distance) C4'-P energy: -30.988 bonds (distance) P-C4' energy: -47.306 flat angles C4'-P-C4' energy: -42.355 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -11.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -248.611623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.611623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.611623 (E_RNA) where: Base-Base interactions energy: -96.098 where: short stacking energy: -61.260 Base-Backbone interact. energy: 1.322 local terms energy: -153.835955 where: bonds (distance) C4'-P energy: -45.584 bonds (distance) P-C4' energy: -50.041 flat angles C4'-P-C4' energy: -35.918 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: 5.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -203.147536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.147536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.147536 (E_RNA) where: Base-Base interactions energy: -54.333 where: short stacking energy: -50.244 Base-Backbone interact. energy: -1.180 local terms energy: -147.635183 where: bonds (distance) C4'-P energy: -41.732 bonds (distance) P-C4' energy: -47.645 flat angles C4'-P-C4' energy: -38.756 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: 5.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -781.588507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.588507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.588507 (E_RNA) where: Base-Base interactions energy: -531.388 where: short stacking energy: -216.872 Base-Backbone interact. energy: -0.780 local terms energy: -249.420635 where: bonds (distance) C4'-P energy: -46.078 bonds (distance) P-C4' energy: -45.715 flat angles C4'-P-C4' energy: -58.564 flat angles P-C4'-P energy: -32.569 tors. eta vs tors. theta energy: -66.495 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: 10 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -737.481752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.481752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.481752 (E_RNA) where: Base-Base interactions energy: -467.889 where: short stacking energy: -232.947 Base-Backbone interact. energy: -0.982 local terms energy: -268.611042 where: bonds (distance) C4'-P energy: -43.820 bonds (distance) P-C4' energy: -54.514 flat angles C4'-P-C4' energy: -62.526 flat angles P-C4'-P energy: -34.760 tors. eta vs tors. theta energy: -72.992 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: 3 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -683.563785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.563785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.563785 (E_RNA) where: Base-Base interactions energy: -470.154 where: short stacking energy: -192.863 Base-Backbone interact. energy: -0.434 local terms energy: -212.975573 where: bonds (distance) C4'-P energy: -40.640 bonds (distance) P-C4' energy: -45.109 flat angles C4'-P-C4' energy: -45.836 flat angles P-C4'-P energy: -34.022 tors. eta vs tors. theta energy: -47.369 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: 7 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -664.020561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.020561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.020561 (E_RNA) where: Base-Base interactions energy: -425.650 where: short stacking energy: -202.444 Base-Backbone interact. energy: 1.494 local terms energy: -239.864451 where: bonds (distance) C4'-P energy: -44.239 bonds (distance) P-C4' energy: -53.331 flat angles C4'-P-C4' energy: -48.026 flat angles P-C4'-P energy: -34.157 tors. eta vs tors. theta energy: -60.111 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: 8 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -627.925955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.925955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.925955 (E_RNA) where: Base-Base interactions energy: -394.750 where: short stacking energy: -200.851 Base-Backbone interact. energy: -0.967 local terms energy: -232.208383 where: bonds (distance) C4'-P energy: -46.073 bonds (distance) P-C4' energy: -45.985 flat angles C4'-P-C4' energy: -47.547 flat angles P-C4'-P energy: -32.432 tors. eta vs tors. theta energy: -60.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -499.950216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.950216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.950216 (E_RNA) where: Base-Base interactions energy: -298.683 where: short stacking energy: -145.867 Base-Backbone interact. energy: 0.315 local terms energy: -201.582212 where: bonds (distance) C4'-P energy: -51.624 bonds (distance) P-C4' energy: -48.502 flat angles C4'-P-C4' energy: -39.734 flat angles P-C4'-P energy: -29.333 tors. eta vs tors. theta energy: -32.389 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: 317 Temperature: 1.200000 Total energy: -381.369128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.369128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.369128 (E_RNA) where: Base-Base interactions energy: -199.200 where: short stacking energy: -104.981 Base-Backbone interact. energy: -0.804 local terms energy: -181.365374 where: bonds (distance) C4'-P energy: -36.098 bonds (distance) P-C4' energy: -51.029 flat angles C4'-P-C4' energy: -41.210 flat angles P-C4'-P energy: -30.242 tors. eta vs tors. theta energy: -22.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -287.774622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.774622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.774622 (E_RNA) where: Base-Base interactions energy: -137.860 where: short stacking energy: -59.456 Base-Backbone interact. energy: -1.014 local terms energy: -148.900968 where: bonds (distance) C4'-P energy: -39.540 bonds (distance) P-C4' energy: -49.440 flat angles C4'-P-C4' energy: -42.775 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: 3.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -235.877290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.877290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.877290 (E_RNA) where: Base-Base interactions energy: -91.800 where: short stacking energy: -70.962 Base-Backbone interact. energy: -0.668 local terms energy: -143.409631 where: bonds (distance) C4'-P energy: -43.563 bonds (distance) P-C4' energy: -45.826 flat angles C4'-P-C4' energy: -43.544 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: 7.523 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: 9 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -278.312742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.312742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.312742 (E_RNA) where: Base-Base interactions energy: -134.185 where: short stacking energy: -77.366 Base-Backbone interact. energy: 1.670 local terms energy: -145.797910 where: bonds (distance) C4'-P energy: -40.987 bonds (distance) P-C4' energy: -39.819 flat angles C4'-P-C4' energy: -42.390 flat angles P-C4'-P energy: -23.460 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: 4 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -781.485380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.485380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.485380 (E_RNA) where: Base-Base interactions energy: -532.788 where: short stacking energy: -244.861 Base-Backbone interact. energy: 0.300 local terms energy: -248.997365 where: bonds (distance) C4'-P energy: -47.780 bonds (distance) P-C4' energy: -36.986 flat angles C4'-P-C4' energy: -53.384 flat angles P-C4'-P energy: -41.167 tors. eta vs tors. theta energy: -69.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -717.936542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.936542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.936542 (E_RNA) where: Base-Base interactions energy: -474.829 where: short stacking energy: -242.900 Base-Backbone interact. energy: 1.673 local terms energy: -244.780126 where: bonds (distance) C4'-P energy: -43.870 bonds (distance) P-C4' energy: -46.044 flat angles C4'-P-C4' energy: -52.051 flat angles P-C4'-P energy: -32.843 tors. eta vs tors. theta energy: -69.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -703.705092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.705092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.705092 (E_RNA) where: Base-Base interactions energy: -455.401 where: short stacking energy: -221.816 Base-Backbone interact. energy: -1.171 local terms energy: -247.132566 where: bonds (distance) C4'-P energy: -51.201 bonds (distance) P-C4' energy: -49.245 flat angles C4'-P-C4' energy: -47.661 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -73.315 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: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -672.151160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.151160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.151160 (E_RNA) where: Base-Base interactions energy: -448.705 where: short stacking energy: -192.142 Base-Backbone interact. energy: -2.246 local terms energy: -221.200535 where: bonds (distance) C4'-P energy: -47.620 bonds (distance) P-C4' energy: -54.469 flat angles C4'-P-C4' energy: -45.057 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -51.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -626.141738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.141738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.141738 (E_RNA) where: Base-Base interactions energy: -409.873 where: short stacking energy: -194.370 Base-Backbone interact. energy: -1.306 local terms energy: -214.962195 where: bonds (distance) C4'-P energy: -44.840 bonds (distance) P-C4' energy: -47.485 flat angles C4'-P-C4' energy: -39.508 flat angles P-C4'-P energy: -34.052 tors. eta vs tors. theta energy: -49.077 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: 6, replica: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -502.790363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.790363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.790363 (E_RNA) where: Base-Base interactions energy: -316.523 where: short stacking energy: -158.610 Base-Backbone interact. energy: -1.504 local terms energy: -184.762992 where: bonds (distance) C4'-P energy: -45.908 bonds (distance) P-C4' energy: -38.257 flat angles C4'-P-C4' energy: -44.917 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -33.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -367.128790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.128790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.128790 (E_RNA) where: Base-Base interactions energy: -180.428 where: short stacking energy: -109.320 Base-Backbone interact. energy: -0.120 local terms energy: -186.581509 where: bonds (distance) C4'-P energy: -44.992 bonds (distance) P-C4' energy: -48.935 flat angles C4'-P-C4' energy: -45.730 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -22.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -312.102251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.102251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.102251 (E_RNA) where: Base-Base interactions energy: -146.296 where: short stacking energy: -82.755 Base-Backbone interact. energy: -0.464 local terms energy: -165.342569 where: bonds (distance) C4'-P energy: -44.306 bonds (distance) P-C4' energy: -50.776 flat angles C4'-P-C4' energy: -41.265 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -8.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -230.035452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.035452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.035452 (E_RNA) where: Base-Base interactions energy: -80.148 where: short stacking energy: -65.371 Base-Backbone interact. energy: 1.442 local terms energy: -151.329479 where: bonds (distance) C4'-P energy: -41.857 bonds (distance) P-C4' energy: -45.924 flat angles C4'-P-C4' energy: -40.647 flat angles P-C4'-P energy: -28.071 tors. eta vs tors. theta energy: 5.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -255.184004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.184004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.184004 (E_RNA) where: Base-Base interactions energy: -111.416 where: short stacking energy: -65.736 Base-Backbone interact. energy: -0.983 local terms energy: -142.785141 where: bonds (distance) C4'-P energy: -34.563 bonds (distance) P-C4' energy: -45.040 flat angles C4'-P-C4' energy: -41.809 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -2.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -778.290635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.290635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.290635 (E_RNA) where: Base-Base interactions energy: -544.355 where: short stacking energy: -228.207 Base-Backbone interact. energy: -0.339 local terms energy: -233.596810 where: bonds (distance) C4'-P energy: -48.447 bonds (distance) P-C4' energy: -46.384 flat angles C4'-P-C4' energy: -51.312 flat angles P-C4'-P energy: -27.198 tors. eta vs tors. theta energy: -60.256 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: 10 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -728.946690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.946690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.946690 (E_RNA) where: Base-Base interactions energy: -478.068 where: short stacking energy: -216.349 Base-Backbone interact. energy: -0.975 local terms energy: -249.904579 where: bonds (distance) C4'-P energy: -43.630 bonds (distance) P-C4' energy: -44.806 flat angles C4'-P-C4' energy: -49.444 flat angles P-C4'-P energy: -43.984 tors. eta vs tors. theta energy: -68.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -728.494308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.494308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.494308 (E_RNA) where: Base-Base interactions energy: -484.344 where: short stacking energy: -232.094 Base-Backbone interact. energy: -0.450 local terms energy: -243.700535 where: bonds (distance) C4'-P energy: -45.823 bonds (distance) P-C4' energy: -46.884 flat angles C4'-P-C4' energy: -52.109 flat angles P-C4'-P energy: -28.798 tors. eta vs tors. theta energy: -70.087 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: 3 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -711.935914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.935914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.935914 (E_RNA) where: Base-Base interactions energy: -486.843 where: short stacking energy: -220.461 Base-Backbone interact. energy: 0.958 local terms energy: -226.050082 where: bonds (distance) C4'-P energy: -45.212 bonds (distance) P-C4' energy: -50.567 flat angles C4'-P-C4' energy: -49.479 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -54.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -639.373122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.373122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.373122 (E_RNA) where: Base-Base interactions energy: -420.535 where: short stacking energy: -209.198 Base-Backbone interact. energy: -0.361 local terms energy: -218.476582 where: bonds (distance) C4'-P energy: -31.555 bonds (distance) P-C4' energy: -43.970 flat angles C4'-P-C4' energy: -50.551 flat angles P-C4'-P energy: -37.362 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: 6, replica: 1 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -516.053234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.053234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.053234 (E_RNA) where: Base-Base interactions energy: -322.343 where: short stacking energy: -150.390 Base-Backbone interact. energy: -0.499 local terms energy: -193.210549 where: bonds (distance) C4'-P energy: -41.958 bonds (distance) P-C4' energy: -48.994 flat angles C4'-P-C4' energy: -46.287 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -33.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -354.844222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.844222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.844222 (E_RNA) where: Base-Base interactions energy: -173.044 where: short stacking energy: -115.194 Base-Backbone interact. energy: -0.664 local terms energy: -181.136657 where: bonds (distance) C4'-P energy: -45.500 bonds (distance) P-C4' energy: -44.092 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -37.979 tors. eta vs tors. theta energy: -18.795 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: 8, replica: 6 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -321.523786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.523786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.523786 (E_RNA) where: Base-Base interactions energy: -146.081 where: short stacking energy: -92.715 Base-Backbone interact. energy: -0.343 local terms energy: -175.099755 where: bonds (distance) C4'-P energy: -45.063 bonds (distance) P-C4' energy: -54.679 flat angles C4'-P-C4' energy: -43.290 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -14.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -229.725874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.725874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.725874 (E_RNA) where: Base-Base interactions energy: -93.762 where: short stacking energy: -66.347 Base-Backbone interact. energy: 3.913 local terms energy: -139.877371 where: bonds (distance) C4'-P energy: -38.421 bonds (distance) P-C4' energy: -51.766 flat angles C4'-P-C4' energy: -36.690 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: 3.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -265.657632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.657632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.657632 (E_RNA) where: Base-Base interactions energy: -126.700 where: short stacking energy: -82.821 Base-Backbone interact. energy: -2.251 local terms energy: -136.706052 where: bonds (distance) C4'-P energy: -34.765 bonds (distance) P-C4' energy: -54.936 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -2.660 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: 320 Temperature: 0.900000 Total energy: -771.336764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.336764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.336764 (E_RNA) where: Base-Base interactions energy: -514.112 where: short stacking energy: -228.464 Base-Backbone interact. energy: -0.275 local terms energy: -256.950136 where: bonds (distance) C4'-P energy: -50.137 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -61.478 flat angles P-C4'-P energy: -33.497 tors. eta vs tors. theta energy: -64.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -738.596492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.596492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.596492 (E_RNA) where: Base-Base interactions energy: -503.578 where: short stacking energy: -238.920 Base-Backbone interact. energy: -0.276 local terms energy: -234.742501 where: bonds (distance) C4'-P energy: -48.315 bonds (distance) P-C4' energy: -43.619 flat angles C4'-P-C4' energy: -48.426 flat angles P-C4'-P energy: -27.504 tors. eta vs tors. theta energy: -66.879 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: 3, replica: 7 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -708.650635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.650635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.650635 (E_RNA) where: Base-Base interactions energy: -462.101 where: short stacking energy: -233.748 Base-Backbone interact. energy: -0.208 local terms energy: -246.341812 where: bonds (distance) C4'-P energy: -46.112 bonds (distance) P-C4' energy: -46.705 flat angles C4'-P-C4' energy: -54.181 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -71.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -706.616273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.616273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.616273 (E_RNA) where: Base-Base interactions energy: -466.205 where: short stacking energy: -206.875 Base-Backbone interact. energy: -1.688 local terms energy: -238.723621 where: bonds (distance) C4'-P energy: -49.206 bonds (distance) P-C4' energy: -48.606 flat angles C4'-P-C4' energy: -51.428 flat angles P-C4'-P energy: -36.241 tors. eta vs tors. theta energy: -53.243 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: 5, replica: 8 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -621.797193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.797193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.797193 (E_RNA) where: Base-Base interactions energy: -402.659 where: short stacking energy: -183.923 Base-Backbone interact. energy: -1.543 local terms energy: -217.595343 where: bonds (distance) C4'-P energy: -34.153 bonds (distance) P-C4' energy: -44.566 flat angles C4'-P-C4' energy: -46.312 flat angles P-C4'-P energy: -39.413 tors. eta vs tors. theta energy: -53.151 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: 1 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -494.952079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.952079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.952079 (E_RNA) where: Base-Base interactions energy: -304.995 where: short stacking energy: -154.335 Base-Backbone interact. energy: -0.622 local terms energy: -189.335630 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -37.142 flat angles C4'-P-C4' energy: -43.917 flat angles P-C4'-P energy: -34.288 tors. eta vs tors. theta energy: -34.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -312.244551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.244551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.244551 (E_RNA) where: Base-Base interactions energy: -166.535 where: short stacking energy: -107.181 Base-Backbone interact. energy: 0.519 local terms energy: -146.228886 where: bonds (distance) C4'-P energy: -35.652 bonds (distance) P-C4' energy: -42.448 flat angles C4'-P-C4' energy: -44.474 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -4.011 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: 2 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -320.878662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.878662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.878662 (E_RNA) where: Base-Base interactions energy: -149.918 where: short stacking energy: -90.482 Base-Backbone interact. energy: -0.555 local terms energy: -170.405492 where: bonds (distance) C4'-P energy: -34.951 bonds (distance) P-C4' energy: -50.686 flat angles C4'-P-C4' energy: -41.687 flat angles P-C4'-P energy: -31.787 tors. eta vs tors. theta energy: -11.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -287.502230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.502230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.502230 (E_RNA) where: Base-Base interactions energy: -134.181 where: short stacking energy: -79.090 Base-Backbone interact. energy: 2.938 local terms energy: -156.259303 where: bonds (distance) C4'-P energy: -42.126 bonds (distance) P-C4' energy: -46.947 flat angles C4'-P-C4' energy: -37.412 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -2.998 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: 5 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -217.006120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.006120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.006120 (E_RNA) where: Base-Base interactions energy: -85.732 where: short stacking energy: -60.623 Base-Backbone interact. energy: -0.406 local terms energy: -130.868130 where: bonds (distance) C4'-P energy: -31.234 bonds (distance) P-C4' energy: -44.581 flat angles C4'-P-C4' energy: -41.753 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: 12.826 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: 1, replica: 4 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -789.097823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.097823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.097823 (E_RNA) where: Base-Base interactions energy: -531.933 where: short stacking energy: -234.817 Base-Backbone interact. energy: 0.058 local terms energy: -257.223350 where: bonds (distance) C4'-P energy: -43.422 bonds (distance) P-C4' energy: -53.006 flat angles C4'-P-C4' energy: -49.367 flat angles P-C4'-P energy: -41.513 tors. eta vs tors. theta energy: -69.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -746.688249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.688249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.688249 (E_RNA) where: Base-Base interactions energy: -478.153 where: short stacking energy: -251.353 Base-Backbone interact. energy: -0.294 local terms energy: -268.240739 where: bonds (distance) C4'-P energy: -49.854 bonds (distance) P-C4' energy: -52.211 flat angles C4'-P-C4' energy: -50.516 flat angles P-C4'-P energy: -38.724 tors. eta vs tors. theta energy: -76.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -730.326853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.326853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.326853 (E_RNA) where: Base-Base interactions energy: -471.000 where: short stacking energy: -228.661 Base-Backbone interact. energy: -1.112 local terms energy: -258.215174 where: bonds (distance) C4'-P energy: -45.112 bonds (distance) P-C4' energy: -52.601 flat angles C4'-P-C4' energy: -53.296 flat angles P-C4'-P energy: -35.313 tors. eta vs tors. theta energy: -71.892 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: 4, replica: 3 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -691.926844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.926844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.926844 (E_RNA) where: Base-Base interactions energy: -468.209 where: short stacking energy: -202.023 Base-Backbone interact. energy: -0.177 local terms energy: -223.540513 where: bonds (distance) C4'-P energy: -43.195 bonds (distance) P-C4' energy: -48.934 flat angles C4'-P-C4' energy: -54.724 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -50.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -661.667865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.667865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.667865 (E_RNA) where: Base-Base interactions energy: -444.915 where: short stacking energy: -222.691 Base-Backbone interact. energy: 0.573 local terms energy: -217.325618 where: bonds (distance) C4'-P energy: -33.574 bonds (distance) P-C4' energy: -40.098 flat angles C4'-P-C4' energy: -44.866 flat angles P-C4'-P energy: -36.634 tors. eta vs tors. theta energy: -62.154 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: 321 Temperature: 1.150000 Total energy: -512.735030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.735030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.735030 (E_RNA) where: Base-Base interactions energy: -300.802 where: short stacking energy: -145.581 Base-Backbone interact. energy: -2.168 local terms energy: -209.765455 where: bonds (distance) C4'-P energy: -50.214 bonds (distance) P-C4' energy: -44.763 flat angles C4'-P-C4' energy: -47.608 flat angles P-C4'-P energy: -29.741 tors. eta vs tors. theta energy: -37.440 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: 6 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -323.790012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.790012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.790012 (E_RNA) where: Base-Base interactions energy: -150.485 where: short stacking energy: -91.755 Base-Backbone interact. energy: -0.910 local terms energy: -172.395475 where: bonds (distance) C4'-P energy: -41.230 bonds (distance) P-C4' energy: -48.922 flat angles C4'-P-C4' energy: -47.286 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -17.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -294.882880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.882880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.882880 (E_RNA) where: Base-Base interactions energy: -136.558 where: short stacking energy: -81.928 Base-Backbone interact. energy: 3.130 local terms energy: -161.455102 where: bonds (distance) C4'-P energy: -43.458 bonds (distance) P-C4' energy: -39.843 flat angles C4'-P-C4' energy: -40.432 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -12.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -286.944030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.944030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.944030 (E_RNA) where: Base-Base interactions energy: -144.982 where: short stacking energy: -85.626 Base-Backbone interact. energy: -0.490 local terms energy: -141.471706 where: bonds (distance) C4'-P energy: -35.963 bonds (distance) P-C4' energy: -41.550 flat angles C4'-P-C4' energy: -39.760 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: 0.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -220.960424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.960424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.960424 (E_RNA) where: Base-Base interactions energy: -50.276 where: short stacking energy: -46.644 Base-Backbone interact. energy: 3.798 local terms energy: -174.483142 where: bonds (distance) C4'-P energy: -50.062 bonds (distance) P-C4' energy: -52.947 flat angles C4'-P-C4' energy: -36.665 flat angles P-C4'-P energy: -30.339 tors. eta vs tors. theta energy: -4.469 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: 4 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -783.111611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.111611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.111611 (E_RNA) where: Base-Base interactions energy: -528.130 where: short stacking energy: -222.276 Base-Backbone interact. energy: -1.038 local terms energy: -253.943640 where: bonds (distance) C4'-P energy: -46.440 bonds (distance) P-C4' energy: -47.078 flat angles C4'-P-C4' energy: -52.323 flat angles P-C4'-P energy: -42.162 tors. eta vs tors. theta energy: -65.940 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: 7 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -760.382996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.382996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.382996 (E_RNA) where: Base-Base interactions energy: -504.342 where: short stacking energy: -237.436 Base-Backbone interact. energy: -1.151 local terms energy: -254.889894 where: bonds (distance) C4'-P energy: -53.872 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -54.762 flat angles P-C4'-P energy: -30.650 tors. eta vs tors. theta energy: -68.603 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: 10 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -737.479127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.479127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.479127 (E_RNA) where: Base-Base interactions energy: -500.307 where: short stacking energy: -235.319 Base-Backbone interact. energy: -0.356 local terms energy: -236.815944 where: bonds (distance) C4'-P energy: -45.241 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -52.964 flat angles P-C4'-P energy: -28.733 tors. eta vs tors. theta energy: -67.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -720.141429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.141429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.141429 (E_RNA) where: Base-Base interactions energy: -484.801 where: short stacking energy: -211.874 Base-Backbone interact. energy: -1.417 local terms energy: -233.923685 where: bonds (distance) C4'-P energy: -44.609 bonds (distance) P-C4' energy: -46.062 flat angles C4'-P-C4' energy: -54.289 flat angles P-C4'-P energy: -35.684 tors. eta vs tors. theta energy: -53.280 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: 5, replica: 8 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -628.091050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.091050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.091050 (E_RNA) where: Base-Base interactions energy: -418.788 where: short stacking energy: -186.588 Base-Backbone interact. energy: 3.017 local terms energy: -212.319880 where: bonds (distance) C4'-P energy: -41.032 bonds (distance) P-C4' energy: -49.227 flat angles C4'-P-C4' energy: -51.033 flat angles P-C4'-P energy: -28.243 tors. eta vs tors. theta energy: -42.785 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: 322 Temperature: 1.150000 Total energy: -522.047864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.047864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.047864 (E_RNA) where: Base-Base interactions energy: -326.343 where: short stacking energy: -158.581 Base-Backbone interact. energy: -2.256 local terms energy: -193.448673 where: bonds (distance) C4'-P energy: -43.241 bonds (distance) P-C4' energy: -44.762 flat angles C4'-P-C4' energy: -50.151 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -29.666 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: 6 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -315.085031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.085031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.085031 (E_RNA) where: Base-Base interactions energy: -151.055 where: short stacking energy: -92.436 Base-Backbone interact. energy: 1.142 local terms energy: -165.171245 where: bonds (distance) C4'-P energy: -48.240 bonds (distance) P-C4' energy: -50.115 flat angles C4'-P-C4' energy: -39.826 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -7.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -303.410753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.410753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.410753 (E_RNA) where: Base-Base interactions energy: -163.623 where: short stacking energy: -99.030 Base-Backbone interact. energy: 2.337 local terms energy: -142.125028 where: bonds (distance) C4'-P energy: -39.024 bonds (distance) P-C4' energy: -46.066 flat angles C4'-P-C4' energy: -35.768 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -6.618 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: 2 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -300.554236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.554236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.554236 (E_RNA) where: Base-Base interactions energy: -148.108 where: short stacking energy: -97.565 Base-Backbone interact. energy: 1.578 local terms energy: -154.023876 where: bonds (distance) C4'-P energy: -47.743 bonds (distance) P-C4' energy: -38.930 flat angles C4'-P-C4' energy: -37.325 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -12.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -225.432836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.432836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.432836 (E_RNA) where: Base-Base interactions energy: -75.173 where: short stacking energy: -59.910 Base-Backbone interact. energy: -0.309 local terms energy: -149.951198 where: bonds (distance) C4'-P energy: -50.903 bonds (distance) P-C4' energy: -38.018 flat angles C4'-P-C4' energy: -45.416 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: 3.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -793.456392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.456392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.456392 (E_RNA) where: Base-Base interactions energy: -554.651 where: short stacking energy: -246.822 Base-Backbone interact. energy: -0.899 local terms energy: -237.907057 where: bonds (distance) C4'-P energy: -50.784 bonds (distance) P-C4' energy: -47.774 flat angles C4'-P-C4' energy: -49.556 flat angles P-C4'-P energy: -27.572 tors. eta vs tors. theta energy: -62.221 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: 7 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -763.845603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.845603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.845603 (E_RNA) where: Base-Base interactions energy: -501.415 where: short stacking energy: -237.594 Base-Backbone interact. energy: -0.030 local terms energy: -262.399671 where: bonds (distance) C4'-P energy: -41.926 bonds (distance) P-C4' energy: -54.326 flat angles C4'-P-C4' energy: -52.593 flat angles P-C4'-P energy: -44.348 tors. eta vs tors. theta energy: -69.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -742.310405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.310405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.310405 (E_RNA) where: Base-Base interactions energy: -489.707 where: short stacking energy: -239.763 Base-Backbone interact. energy: 0.759 local terms energy: -253.361604 where: bonds (distance) C4'-P energy: -45.666 bonds (distance) P-C4' energy: -48.247 flat angles C4'-P-C4' energy: -54.221 flat angles P-C4'-P energy: -33.520 tors. eta vs tors. theta energy: -71.707 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: 3 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -706.119316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.119316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.119316 (E_RNA) where: Base-Base interactions energy: -479.361 where: short stacking energy: -209.079 Base-Backbone interact. energy: -2.195 local terms energy: -224.563405 where: bonds (distance) C4'-P energy: -49.186 bonds (distance) P-C4' energy: -45.020 flat angles C4'-P-C4' energy: -44.605 flat angles P-C4'-P energy: -28.888 tors. eta vs tors. theta energy: -56.865 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: 5, replica: 8 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -626.561766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.561766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.561766 (E_RNA) where: Base-Base interactions energy: -415.429 where: short stacking energy: -202.274 Base-Backbone interact. energy: -0.327 local terms energy: -210.806116 where: bonds (distance) C4'-P energy: -44.510 bonds (distance) P-C4' energy: -38.393 flat angles C4'-P-C4' energy: -44.681 flat angles P-C4'-P energy: -30.010 tors. eta vs tors. theta energy: -53.212 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: 1 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -515.666304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.666304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.666304 (E_RNA) where: Base-Base interactions energy: -310.463 where: short stacking energy: -162.388 Base-Backbone interact. energy: -0.319 local terms energy: -204.883412 where: bonds (distance) C4'-P energy: -44.198 bonds (distance) P-C4' energy: -38.795 flat angles C4'-P-C4' energy: -47.244 flat angles P-C4'-P energy: -34.454 tors. eta vs tors. theta energy: -40.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -329.831092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.831092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.831092 (E_RNA) where: Base-Base interactions energy: -163.926 where: short stacking energy: -100.085 Base-Backbone interact. energy: -0.029 local terms energy: -165.876429 where: bonds (distance) C4'-P energy: -40.530 bonds (distance) P-C4' energy: -49.211 flat angles C4'-P-C4' energy: -34.691 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -16.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -331.819486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.819486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.819486 (E_RNA) where: Base-Base interactions energy: -174.979 where: short stacking energy: -76.520 Base-Backbone interact. energy: -0.348 local terms energy: -156.492475 where: bonds (distance) C4'-P energy: -42.363 bonds (distance) P-C4' energy: -44.047 flat angles C4'-P-C4' energy: -42.571 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -4.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -290.598655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.598655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.598655 (E_RNA) where: Base-Base interactions energy: -135.384 where: short stacking energy: -78.284 Base-Backbone interact. energy: -0.530 local terms energy: -154.684535 where: bonds (distance) C4'-P energy: -32.063 bonds (distance) P-C4' energy: -48.001 flat angles C4'-P-C4' energy: -42.473 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -9.729 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: 5 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -213.577217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.577217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.577217 (E_RNA) where: Base-Base interactions energy: -79.589 where: short stacking energy: -73.288 Base-Backbone interact. energy: -0.965 local terms energy: -133.023465 where: bonds (distance) C4'-P energy: -42.367 bonds (distance) P-C4' energy: -38.505 flat angles C4'-P-C4' energy: -39.976 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: 1.657 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: 4 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -775.676423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.676423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.676423 (E_RNA) where: Base-Base interactions energy: -516.755 where: short stacking energy: -213.451 Base-Backbone interact. energy: 0.041 local terms energy: -258.962293 where: bonds (distance) C4'-P energy: -50.532 bonds (distance) P-C4' energy: -51.954 flat angles C4'-P-C4' energy: -62.405 flat angles P-C4'-P energy: -37.226 tors. eta vs tors. theta energy: -56.845 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: 324 Temperature: 0.950000 Total energy: -739.512897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.512897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.512897 (E_RNA) where: Base-Base interactions energy: -489.081 where: short stacking energy: -227.699 Base-Backbone interact. energy: -1.004 local terms energy: -249.428304 where: bonds (distance) C4'-P energy: -43.559 bonds (distance) P-C4' energy: -52.088 flat angles C4'-P-C4' energy: -50.452 flat angles P-C4'-P energy: -37.257 tors. eta vs tors. theta energy: -66.072 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: 10 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -743.811659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.811659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.811659 (E_RNA) where: Base-Base interactions energy: -479.469 where: short stacking energy: -242.799 Base-Backbone interact. energy: -0.452 local terms energy: -263.890539 where: bonds (distance) C4'-P energy: -50.982 bonds (distance) P-C4' energy: -49.502 flat angles C4'-P-C4' energy: -54.325 flat angles P-C4'-P energy: -40.207 tors. eta vs tors. theta energy: -68.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -688.107229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.107229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.107229 (E_RNA) where: Base-Base interactions energy: -469.993 where: short stacking energy: -197.979 Base-Backbone interact. energy: -1.748 local terms energy: -216.366474 where: bonds (distance) C4'-P energy: -40.848 bonds (distance) P-C4' energy: -47.770 flat angles C4'-P-C4' energy: -49.654 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -52.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -634.331552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.331552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.331552 (E_RNA) where: Base-Base interactions energy: -423.026 where: short stacking energy: -193.737 Base-Backbone interact. energy: -0.319 local terms energy: -210.986634 where: bonds (distance) C4'-P energy: -34.281 bonds (distance) P-C4' energy: -47.485 flat angles C4'-P-C4' energy: -45.221 flat angles P-C4'-P energy: -31.824 tors. eta vs tors. theta energy: -52.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -509.661836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.661836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.661836 (E_RNA) where: Base-Base interactions energy: -320.318 where: short stacking energy: -160.135 Base-Backbone interact. energy: 1.529 local terms energy: -190.872699 where: bonds (distance) C4'-P energy: -42.915 bonds (distance) P-C4' energy: -44.483 flat angles C4'-P-C4' energy: -47.251 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -28.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -332.530987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.530987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.530987 (E_RNA) where: Base-Base interactions energy: -162.234 where: short stacking energy: -111.596 Base-Backbone interact. energy: -0.876 local terms energy: -169.421485 where: bonds (distance) C4'-P energy: -38.193 bonds (distance) P-C4' energy: -47.241 flat angles C4'-P-C4' energy: -41.953 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -15.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -301.556190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.556190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.556190 (E_RNA) where: Base-Base interactions energy: -142.679 where: short stacking energy: -91.331 Base-Backbone interact. energy: 2.392 local terms energy: -161.269160 where: bonds (distance) C4'-P energy: -46.426 bonds (distance) P-C4' energy: -41.428 flat angles C4'-P-C4' energy: -46.579 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -2.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -216.927294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.927294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.927294 (E_RNA) where: Base-Base interactions energy: -70.497 where: short stacking energy: -60.891 Base-Backbone interact. energy: 1.370 local terms energy: -147.800466 where: bonds (distance) C4'-P energy: -45.096 bonds (distance) P-C4' energy: -36.464 flat angles C4'-P-C4' energy: -39.875 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: 1.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -284.267264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.267264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.267264 (E_RNA) where: Base-Base interactions energy: -123.756 where: short stacking energy: -67.742 Base-Backbone interact. energy: 2.512 local terms energy: -163.023075 where: bonds (distance) C4'-P energy: -38.204 bonds (distance) P-C4' energy: -43.803 flat angles C4'-P-C4' energy: -46.510 flat angles P-C4'-P energy: -31.159 tors. eta vs tors. theta energy: -3.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -764.732076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.732076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.732076 (E_RNA) where: Base-Base interactions energy: -514.137 where: short stacking energy: -213.024 Base-Backbone interact. energy: -0.163 local terms energy: -250.432224 where: bonds (distance) C4'-P energy: -50.770 bonds (distance) P-C4' energy: -48.367 flat angles C4'-P-C4' energy: -51.438 flat angles P-C4'-P energy: -40.687 tors. eta vs tors. theta energy: -59.169 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: 10 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -765.208090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.208090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.208090 (E_RNA) where: Base-Base interactions energy: -505.544 where: short stacking energy: -241.578 Base-Backbone interact. energy: -1.027 local terms energy: -258.636875 where: bonds (distance) C4'-P energy: -41.237 bonds (distance) P-C4' energy: -57.861 flat angles C4'-P-C4' energy: -49.992 flat angles P-C4'-P energy: -39.942 tors. eta vs tors. theta energy: -69.605 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: 7 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -721.163226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.163226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.163226 (E_RNA) where: Base-Base interactions energy: -470.938 where: short stacking energy: -220.320 Base-Backbone interact. energy: -0.513 local terms energy: -249.712539 where: bonds (distance) C4'-P energy: -45.019 bonds (distance) P-C4' energy: -47.026 flat angles C4'-P-C4' energy: -52.197 flat angles P-C4'-P energy: -37.106 tors. eta vs tors. theta energy: -68.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -683.552875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.552875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.552875 (E_RNA) where: Base-Base interactions energy: -461.337 where: short stacking energy: -198.437 Base-Backbone interact. energy: 1.970 local terms energy: -224.185881 where: bonds (distance) C4'-P energy: -33.595 bonds (distance) P-C4' energy: -47.071 flat angles C4'-P-C4' energy: -53.736 flat angles P-C4'-P energy: -31.215 tors. eta vs tors. theta energy: -58.568 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: 325 Temperature: 1.100000 Total energy: -646.317311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.317311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.317311 (E_RNA) where: Base-Base interactions energy: -398.475 where: short stacking energy: -194.054 Base-Backbone interact. energy: -1.105 local terms energy: -246.737188 where: bonds (distance) C4'-P energy: -49.298 bonds (distance) P-C4' energy: -51.415 flat angles C4'-P-C4' energy: -58.017 flat angles P-C4'-P energy: -32.758 tors. eta vs tors. theta energy: -55.250 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: 325 Temperature: 1.150000 Total energy: -517.779882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.779882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.779882 (E_RNA) where: Base-Base interactions energy: -335.745 where: short stacking energy: -133.981 Base-Backbone interact. energy: 0.416 local terms energy: -182.450937 where: bonds (distance) C4'-P energy: -42.285 bonds (distance) P-C4' energy: -47.030 flat angles C4'-P-C4' energy: -45.254 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -21.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -324.998563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.998563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.998563 (E_RNA) where: Base-Base interactions energy: -143.730 where: short stacking energy: -90.480 Base-Backbone interact. energy: -0.717 local terms energy: -180.552083 where: bonds (distance) C4'-P energy: -43.646 bonds (distance) P-C4' energy: -52.664 flat angles C4'-P-C4' energy: -41.149 flat angles P-C4'-P energy: -29.176 tors. eta vs tors. theta energy: -13.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -292.057521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.057521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.057521 (E_RNA) where: Base-Base interactions energy: -144.050 where: short stacking energy: -101.970 Base-Backbone interact. energy: 0.362 local terms energy: -148.369401 where: bonds (distance) C4'-P energy: -34.930 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -44.532 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: -11.755 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: 5 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -249.253431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.253431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.253431 (E_RNA) where: Base-Base interactions energy: -101.633 where: short stacking energy: -79.423 Base-Backbone interact. energy: 0.240 local terms energy: -147.860467 where: bonds (distance) C4'-P energy: -42.924 bonds (distance) P-C4' energy: -44.364 flat angles C4'-P-C4' energy: -41.528 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: 5.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -285.898962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.898962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.898962 (E_RNA) where: Base-Base interactions energy: -134.756 where: short stacking energy: -82.924 Base-Backbone interact. energy: -0.325 local terms energy: -150.817580 where: bonds (distance) C4'-P energy: -44.141 bonds (distance) P-C4' energy: -41.798 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -10.342 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: 10 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -782.604410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.604410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.604410 (E_RNA) where: Base-Base interactions energy: -521.518 where: short stacking energy: -252.926 Base-Backbone interact. energy: 2.041 local terms energy: -263.126898 where: bonds (distance) C4'-P energy: -45.873 bonds (distance) P-C4' energy: -54.989 flat angles C4'-P-C4' energy: -54.306 flat angles P-C4'-P energy: -35.509 tors. eta vs tors. theta energy: -72.451 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: 2, replica: 4 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -763.252619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.252619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.252619 (E_RNA) where: Base-Base interactions energy: -523.988 where: short stacking energy: -221.105 Base-Backbone interact. energy: -2.113 local terms energy: -237.150965 where: bonds (distance) C4'-P energy: -48.769 bonds (distance) P-C4' energy: -48.947 flat angles C4'-P-C4' energy: -51.228 flat angles P-C4'-P energy: -30.279 tors. eta vs tors. theta energy: -57.927 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: 3, replica: 3 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -696.999151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.999151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.999151 (E_RNA) where: Base-Base interactions energy: -465.097 where: short stacking energy: -205.816 Base-Backbone interact. energy: 0.672 local terms energy: -232.574169 where: bonds (distance) C4'-P energy: -44.231 bonds (distance) P-C4' energy: -43.544 flat angles C4'-P-C4' energy: -53.193 flat angles P-C4'-P energy: -33.559 tors. eta vs tors. theta energy: -58.047 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: 4, replica: 7 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -666.700461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.700461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.700461 (E_RNA) where: Base-Base interactions energy: -439.656 where: short stacking energy: -209.070 Base-Backbone interact. energy: -0.272 local terms energy: -226.772958 where: bonds (distance) C4'-P energy: -45.400 bonds (distance) P-C4' energy: -46.183 flat angles C4'-P-C4' energy: -46.890 flat angles P-C4'-P energy: -29.605 tors. eta vs tors. theta energy: -58.695 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: 8 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -629.480665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.480665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.480665 (E_RNA) where: Base-Base interactions energy: -408.870 where: short stacking energy: -189.996 Base-Backbone interact. energy: 0.396 local terms energy: -221.007110 where: bonds (distance) C4'-P energy: -42.478 bonds (distance) P-C4' energy: -48.412 flat angles C4'-P-C4' energy: -48.635 flat angles P-C4'-P energy: -32.746 tors. eta vs tors. theta energy: -48.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -515.405744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.405744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.405744 (E_RNA) where: Base-Base interactions energy: -315.977 where: short stacking energy: -138.617 Base-Backbone interact. energy: 0.383 local terms energy: -199.810924 where: bonds (distance) C4'-P energy: -48.044 bonds (distance) P-C4' energy: -44.897 flat angles C4'-P-C4' energy: -51.755 flat angles P-C4'-P energy: -33.461 tors. eta vs tors. theta energy: -21.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -346.469709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.469709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.469709 (E_RNA) where: Base-Base interactions energy: -186.344 where: short stacking energy: -118.891 Base-Backbone interact. energy: -0.509 local terms energy: -159.616749 where: bonds (distance) C4'-P energy: -33.826 bonds (distance) P-C4' energy: -45.946 flat angles C4'-P-C4' energy: -42.942 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -19.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -304.513370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.513370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.513370 (E_RNA) where: Base-Base interactions energy: -143.945 where: short stacking energy: -77.601 Base-Backbone interact. energy: 0.138 local terms energy: -160.705891 where: bonds (distance) C4'-P energy: -41.352 bonds (distance) P-C4' energy: -43.139 flat angles C4'-P-C4' energy: -43.663 flat angles P-C4'-P energy: -28.998 tors. eta vs tors. theta energy: -3.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -306.354145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.354145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.354145 (E_RNA) where: Base-Base interactions energy: -128.555 where: short stacking energy: -75.279 Base-Backbone interact. energy: -2.193 local terms energy: -175.605916 where: bonds (distance) C4'-P energy: -39.745 bonds (distance) P-C4' energy: -53.557 flat angles C4'-P-C4' energy: -49.676 flat angles P-C4'-P energy: -32.014 tors. eta vs tors. theta energy: -0.614 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: 10, replica: 5 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -206.817114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.817114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.817114 (E_RNA) where: Base-Base interactions energy: -52.003 where: short stacking energy: -49.497 Base-Backbone interact. energy: -0.793 local terms energy: -154.021178 where: bonds (distance) C4'-P energy: -39.824 bonds (distance) P-C4' energy: -49.174 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -6.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -771.889188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.889188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.889188 (E_RNA) where: Base-Base interactions energy: -499.036 where: short stacking energy: -239.517 Base-Backbone interact. energy: 0.502 local terms energy: -273.355792 where: bonds (distance) C4'-P energy: -53.659 bonds (distance) P-C4' energy: -54.480 flat angles C4'-P-C4' energy: -50.176 flat angles P-C4'-P energy: -45.351 tors. eta vs tors. theta energy: -69.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -736.344928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.344928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.344928 (E_RNA) where: Base-Base interactions energy: -481.811 where: short stacking energy: -219.965 Base-Backbone interact. energy: -1.196 local terms energy: -253.337098 where: bonds (distance) C4'-P energy: -53.016 bonds (distance) P-C4' energy: -48.503 flat angles C4'-P-C4' energy: -54.573 flat angles P-C4'-P energy: -36.140 tors. eta vs tors. theta energy: -61.105 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: 4 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -726.064273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.064273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.064273 (E_RNA) where: Base-Base interactions energy: -482.218 where: short stacking energy: -210.310 Base-Backbone interact. energy: -1.095 local terms energy: -242.751194 where: bonds (distance) C4'-P energy: -45.686 bonds (distance) P-C4' energy: -50.856 flat angles C4'-P-C4' energy: -52.978 flat angles P-C4'-P energy: -35.455 tors. eta vs tors. theta energy: -57.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -648.825601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.825601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.825601 (E_RNA) where: Base-Base interactions energy: -417.290 where: short stacking energy: -195.288 Base-Backbone interact. energy: 2.838 local terms energy: -234.373149 where: bonds (distance) C4'-P energy: -46.065 bonds (distance) P-C4' energy: -47.040 flat angles C4'-P-C4' energy: -51.684 flat angles P-C4'-P energy: -37.071 tors. eta vs tors. theta energy: -52.514 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: 5, replica: 8 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -594.076307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.076307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.076307 (E_RNA) where: Base-Base interactions energy: -381.692 where: short stacking energy: -175.013 Base-Backbone interact. energy: -1.169 local terms energy: -211.214805 where: bonds (distance) C4'-P energy: -38.277 bonds (distance) P-C4' energy: -46.240 flat angles C4'-P-C4' energy: -50.384 flat angles P-C4'-P energy: -30.158 tors. eta vs tors. theta energy: -46.156 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: 1 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -493.117277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.117277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.117277 (E_RNA) where: Base-Base interactions energy: -293.436 where: short stacking energy: -159.134 Base-Backbone interact. energy: -1.509 local terms energy: -198.172296 where: bonds (distance) C4'-P energy: -37.697 bonds (distance) P-C4' energy: -45.131 flat angles C4'-P-C4' energy: -57.521 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -31.653 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: 2 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -352.545621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.545621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.545621 (E_RNA) where: Base-Base interactions energy: -179.565 where: short stacking energy: -118.240 Base-Backbone interact. energy: -1.089 local terms energy: -171.892161 where: bonds (distance) C4'-P energy: -35.226 bonds (distance) P-C4' energy: -34.188 flat angles C4'-P-C4' energy: -44.217 flat angles P-C4'-P energy: -34.826 tors. eta vs tors. theta energy: -23.435 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: 9 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -298.640781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.640781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.640781 (E_RNA) where: Base-Base interactions energy: -153.415 where: short stacking energy: -95.497 Base-Backbone interact. energy: -2.046 local terms energy: -143.179893 where: bonds (distance) C4'-P energy: -39.525 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -40.400 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -8.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -310.065872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.065872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.065872 (E_RNA) where: Base-Base interactions energy: -142.081 where: short stacking energy: -86.572 Base-Backbone interact. energy: -0.614 local terms energy: -167.371014 where: bonds (distance) C4'-P energy: -47.335 bonds (distance) P-C4' energy: -45.075 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -29.385 tors. eta vs tors. theta energy: -12.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -214.193960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.193960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.193960 (E_RNA) where: Base-Base interactions energy: -65.433 where: short stacking energy: -64.994 Base-Backbone interact. energy: -0.212 local terms energy: -148.549240 where: bonds (distance) C4'-P energy: -47.760 bonds (distance) P-C4' energy: -40.450 flat angles C4'-P-C4' energy: -45.671 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: 2.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -785.992352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.992352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.992352 (E_RNA) where: Base-Base interactions energy: -513.317 where: short stacking energy: -254.074 Base-Backbone interact. energy: -1.006 local terms energy: -271.669669 where: bonds (distance) C4'-P energy: -48.147 bonds (distance) P-C4' energy: -47.653 flat angles C4'-P-C4' energy: -59.126 flat angles P-C4'-P energy: -41.802 tors. eta vs tors. theta energy: -74.941 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: 3 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -737.953730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.953730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.953730 (E_RNA) where: Base-Base interactions energy: -510.300 where: short stacking energy: -215.800 Base-Backbone interact. energy: 1.970 local terms energy: -229.624476 where: bonds (distance) C4'-P energy: -47.183 bonds (distance) P-C4' energy: -43.228 flat angles C4'-P-C4' energy: -54.007 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -58.181 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: 4 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -731.467810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.467810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.467810 (E_RNA) where: Base-Base interactions energy: -496.379 where: short stacking energy: -204.663 Base-Backbone interact. energy: -1.311 local terms energy: -233.778411 where: bonds (distance) C4'-P energy: -43.644 bonds (distance) P-C4' energy: -50.217 flat angles C4'-P-C4' energy: -44.593 flat angles P-C4'-P energy: -39.516 tors. eta vs tors. theta energy: -55.808 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: 328 Temperature: 1.050000 Total energy: -639.745670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.745670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.745670 (E_RNA) where: Base-Base interactions energy: -407.590 where: short stacking energy: -208.002 Base-Backbone interact. energy: -0.144 local terms energy: -232.011772 where: bonds (distance) C4'-P energy: -45.325 bonds (distance) P-C4' energy: -44.964 flat angles C4'-P-C4' energy: -44.248 flat angles P-C4'-P energy: -37.573 tors. eta vs tors. theta energy: -59.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -617.114045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.114045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.114045 (E_RNA) where: Base-Base interactions energy: -388.042 where: short stacking energy: -183.301 Base-Backbone interact. energy: -1.021 local terms energy: -228.051413 where: bonds (distance) C4'-P energy: -44.755 bonds (distance) P-C4' energy: -49.502 flat angles C4'-P-C4' energy: -49.695 flat angles P-C4'-P energy: -32.806 tors. eta vs tors. theta energy: -51.293 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: 1 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -493.715325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.715325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.715325 (E_RNA) where: Base-Base interactions energy: -292.134 where: short stacking energy: -153.777 Base-Backbone interact. energy: 0.241 local terms energy: -201.823150 where: bonds (distance) C4'-P energy: -46.232 bonds (distance) P-C4' energy: -50.498 flat angles C4'-P-C4' energy: -43.787 flat angles P-C4'-P energy: -29.614 tors. eta vs tors. theta energy: -31.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -372.041773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.041773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.041773 (E_RNA) where: Base-Base interactions energy: -190.010 where: short stacking energy: -115.253 Base-Backbone interact. energy: -0.665 local terms energy: -181.366227 where: bonds (distance) C4'-P energy: -37.398 bonds (distance) P-C4' energy: -46.681 flat angles C4'-P-C4' energy: -37.386 flat angles P-C4'-P energy: -32.552 tors. eta vs tors. theta energy: -27.349 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: 9 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -301.604316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.604316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.604316 (E_RNA) where: Base-Base interactions energy: -139.693 where: short stacking energy: -77.774 Base-Backbone interact. energy: -0.897 local terms energy: -161.014121 where: bonds (distance) C4'-P energy: -43.985 bonds (distance) P-C4' energy: -50.863 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -29.047 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: 9, replica: 5 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -214.734372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.734372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.734372 (E_RNA) where: Base-Base interactions energy: -74.155 where: short stacking energy: -61.272 Base-Backbone interact. energy: -0.133 local terms energy: -140.445732 where: bonds (distance) C4'-P energy: -39.322 bonds (distance) P-C4' energy: -37.196 flat angles C4'-P-C4' energy: -44.501 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: 0.094 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: 6 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -277.393678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.393678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.393678 (E_RNA) where: Base-Base interactions energy: -130.785 where: short stacking energy: -74.194 Base-Backbone interact. energy: 0.504 local terms energy: -147.112544 where: bonds (distance) C4'-P energy: -42.205 bonds (distance) P-C4' energy: -40.466 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -28.542 tors. eta vs tors. theta energy: -2.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -784.692876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.692876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.692876 (E_RNA) where: Base-Base interactions energy: -522.341 where: short stacking energy: -246.546 Base-Backbone interact. energy: -0.175 local terms energy: -262.177297 where: bonds (distance) C4'-P energy: -50.781 bonds (distance) P-C4' energy: -50.092 flat angles C4'-P-C4' energy: -55.133 flat angles P-C4'-P energy: -36.128 tors. eta vs tors. theta energy: -70.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -736.276835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.276835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.276835 (E_RNA) where: Base-Base interactions energy: -491.910 where: short stacking energy: -203.680 Base-Backbone interact. energy: -2.332 local terms energy: -242.034377 where: bonds (distance) C4'-P energy: -37.722 bonds (distance) P-C4' energy: -55.486 flat angles C4'-P-C4' energy: -52.698 flat angles P-C4'-P energy: -37.125 tors. eta vs tors. theta energy: -59.003 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: 329 Temperature: 1.000000 Total energy: -696.138525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.138525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.138525 (E_RNA) where: Base-Base interactions energy: -472.169 where: short stacking energy: -203.735 Base-Backbone interact. energy: -0.532 local terms energy: -223.437281 where: bonds (distance) C4'-P energy: -48.209 bonds (distance) P-C4' energy: -46.028 flat angles C4'-P-C4' energy: -48.001 flat angles P-C4'-P energy: -28.732 tors. eta vs tors. theta energy: -52.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -664.397129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.397129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.397129 (E_RNA) where: Base-Base interactions energy: -434.604 where: short stacking energy: -186.962 Base-Backbone interact. energy: -1.823 local terms energy: -227.970054 where: bonds (distance) C4'-P energy: -44.972 bonds (distance) P-C4' energy: -50.076 flat angles C4'-P-C4' energy: -50.913 flat angles P-C4'-P energy: -29.626 tors. eta vs tors. theta energy: -52.384 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: 329 Temperature: 1.100000 Total energy: -646.954658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.954658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.954658 (E_RNA) where: Base-Base interactions energy: -420.604 where: short stacking energy: -194.619 Base-Backbone interact. energy: 1.065 local terms energy: -227.416047 where: bonds (distance) C4'-P energy: -47.621 bonds (distance) P-C4' energy: -49.968 flat angles C4'-P-C4' energy: -44.749 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -58.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -525.551644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.551644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.551644 (E_RNA) where: Base-Base interactions energy: -313.608 where: short stacking energy: -169.823 Base-Backbone interact. energy: -1.202 local terms energy: -210.741850 where: bonds (distance) C4'-P energy: -37.737 bonds (distance) P-C4' energy: -46.478 flat angles C4'-P-C4' energy: -42.293 flat angles P-C4'-P energy: -35.140 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -356.121620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.121620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.121620 (E_RNA) where: Base-Base interactions energy: -191.904 where: short stacking energy: -117.053 Base-Backbone interact. energy: -0.375 local terms energy: -163.842086 where: bonds (distance) C4'-P energy: -48.768 bonds (distance) P-C4' energy: -35.912 flat angles C4'-P-C4' energy: -36.703 flat angles P-C4'-P energy: -26.514 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: 8, replica: 9 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -295.838414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.838414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.838414 (E_RNA) where: Base-Base interactions energy: -145.484 where: short stacking energy: -93.488 Base-Backbone interact. energy: -0.051 local terms energy: -150.304059 where: bonds (distance) C4'-P energy: -46.321 bonds (distance) P-C4' energy: -37.830 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -28.976 tors. eta vs tors. theta energy: -7.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -235.630283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.630283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.630283 (E_RNA) where: Base-Base interactions energy: -94.656 where: short stacking energy: -63.854 Base-Backbone interact. energy: -0.525 local terms energy: -140.448802 where: bonds (distance) C4'-P energy: -44.402 bonds (distance) P-C4' energy: -40.199 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: 2.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -269.289056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.289056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.289056 (E_RNA) where: Base-Base interactions energy: -125.767 where: short stacking energy: -78.893 Base-Backbone interact. energy: 0.944 local terms energy: -144.465573 where: bonds (distance) C4'-P energy: -47.931 bonds (distance) P-C4' energy: -40.240 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -11.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -806.487066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.487066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.487066 (E_RNA) where: Base-Base interactions energy: -522.675 where: short stacking energy: -269.676 Base-Backbone interact. energy: -0.349 local terms energy: -283.462318 where: bonds (distance) C4'-P energy: -50.650 bonds (distance) P-C4' energy: -52.807 flat angles C4'-P-C4' energy: -55.362 flat angles P-C4'-P energy: -40.765 tors. eta vs tors. theta energy: -83.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -760.261226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.261226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.261226 (E_RNA) where: Base-Base interactions energy: -525.904 where: short stacking energy: -225.875 Base-Backbone interact. energy: 0.376 local terms energy: -234.732823 where: bonds (distance) C4'-P energy: -43.532 bonds (distance) P-C4' energy: -50.805 flat angles C4'-P-C4' energy: -51.773 flat angles P-C4'-P energy: -30.766 tors. eta vs tors. theta energy: -57.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -716.072949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.072949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.072949 (E_RNA) where: Base-Base interactions energy: -491.271 where: short stacking energy: -188.688 Base-Backbone interact. energy: 0.690 local terms energy: -225.492149 where: bonds (distance) C4'-P energy: -51.237 bonds (distance) P-C4' energy: -52.917 flat angles C4'-P-C4' energy: -48.736 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -52.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -662.647656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.647656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.647656 (E_RNA) where: Base-Base interactions energy: -439.189 where: short stacking energy: -242.030 Base-Backbone interact. energy: -0.585 local terms energy: -222.874122 where: bonds (distance) C4'-P energy: -35.437 bonds (distance) P-C4' energy: -42.021 flat angles C4'-P-C4' energy: -47.153 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -71.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -676.046171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.046171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.046171 (E_RNA) where: Base-Base interactions energy: -436.636 where: short stacking energy: -215.427 Base-Backbone interact. energy: -1.003 local terms energy: -238.407548 where: bonds (distance) C4'-P energy: -49.156 bonds (distance) P-C4' energy: -46.706 flat angles C4'-P-C4' energy: -54.054 flat angles P-C4'-P energy: -27.811 tors. eta vs tors. theta energy: -60.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -494.913391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.913391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.913391 (E_RNA) where: Base-Base interactions energy: -303.496 where: short stacking energy: -153.405 Base-Backbone interact. energy: -0.209 local terms energy: -191.208751 where: bonds (distance) C4'-P energy: -39.814 bonds (distance) P-C4' energy: -50.884 flat angles C4'-P-C4' energy: -44.696 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -29.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -342.615198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.615198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.615198 (E_RNA) where: Base-Base interactions energy: -187.159 where: short stacking energy: -124.723 Base-Backbone interact. energy: -0.423 local terms energy: -155.032964 where: bonds (distance) C4'-P energy: -42.559 bonds (distance) P-C4' energy: -32.328 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -31.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -294.187299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.187299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.187299 (E_RNA) where: Base-Base interactions energy: -133.501 where: short stacking energy: -87.481 Base-Backbone interact. energy: -0.697 local terms energy: -159.989148 where: bonds (distance) C4'-P energy: -38.230 bonds (distance) P-C4' energy: -54.208 flat angles C4'-P-C4' energy: -41.976 flat angles P-C4'-P energy: -20.859 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: 9, replica: 5 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -257.589370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.589370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.589370 (E_RNA) where: Base-Base interactions energy: -118.039 where: short stacking energy: -87.077 Base-Backbone interact. energy: -1.067 local terms energy: -138.483140 where: bonds (distance) C4'-P energy: -31.275 bonds (distance) P-C4' energy: -45.098 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -9.945 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: 6 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -214.608751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.608751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.608751 (E_RNA) where: Base-Base interactions energy: -96.906 where: short stacking energy: -71.357 Base-Backbone interact. energy: 2.705 local terms energy: -120.407774 where: bonds (distance) C4'-P energy: -41.203 bonds (distance) P-C4' energy: -41.584 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: 4.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -795.167698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.167698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.167698 (E_RNA) where: Base-Base interactions energy: -516.876 where: short stacking energy: -247.169 Base-Backbone interact. energy: -1.203 local terms energy: -277.089149 where: bonds (distance) C4'-P energy: -47.226 bonds (distance) P-C4' energy: -49.956 flat angles C4'-P-C4' energy: -63.630 flat angles P-C4'-P energy: -41.769 tors. eta vs tors. theta energy: -74.509 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: 3 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -764.488157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.488157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.488157 (E_RNA) where: Base-Base interactions energy: -523.398 where: short stacking energy: -228.726 Base-Backbone interact. energy: -0.920 local terms energy: -240.170956 where: bonds (distance) C4'-P energy: -50.654 bonds (distance) P-C4' energy: -44.536 flat angles C4'-P-C4' energy: -50.724 flat angles P-C4'-P energy: -32.692 tors. eta vs tors. theta energy: -61.565 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: 3, replica: 4 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -724.242763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.242763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.242763 (E_RNA) where: Base-Base interactions energy: -482.855 where: short stacking energy: -212.881 Base-Backbone interact. energy: -0.511 local terms energy: -240.877149 where: bonds (distance) C4'-P energy: -45.720 bonds (distance) P-C4' energy: -44.144 flat angles C4'-P-C4' energy: -52.643 flat angles P-C4'-P energy: -40.061 tors. eta vs tors. theta energy: -58.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -641.378865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.378865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.378865 (E_RNA) where: Base-Base interactions energy: -406.366 where: short stacking energy: -204.518 Base-Backbone interact. energy: -0.191 local terms energy: -234.821898 where: bonds (distance) C4'-P energy: -47.445 bonds (distance) P-C4' energy: -45.178 flat angles C4'-P-C4' energy: -51.762 flat angles P-C4'-P energy: -31.642 tors. eta vs tors. theta energy: -58.795 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: 8 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -653.279611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.279611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.279611 (E_RNA) where: Base-Base interactions energy: -421.101 where: short stacking energy: -208.417 Base-Backbone interact. energy: 0.338 local terms energy: -232.516275 where: bonds (distance) C4'-P energy: -48.628 bonds (distance) P-C4' energy: -51.137 flat angles C4'-P-C4' energy: -48.100 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -58.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -518.624667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.624667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.624667 (E_RNA) where: Base-Base interactions energy: -321.538 where: short stacking energy: -169.404 Base-Backbone interact. energy: -2.969 local terms energy: -194.118557 where: bonds (distance) C4'-P energy: -36.158 bonds (distance) P-C4' energy: -34.193 flat angles C4'-P-C4' energy: -48.900 flat angles P-C4'-P energy: -29.721 tors. eta vs tors. theta energy: -45.146 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: 9 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -330.721118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.721118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.721118 (E_RNA) where: Base-Base interactions energy: -154.780 where: short stacking energy: -91.769 Base-Backbone interact. energy: -0.376 local terms energy: -175.565375 where: bonds (distance) C4'-P energy: -40.473 bonds (distance) P-C4' energy: -49.967 flat angles C4'-P-C4' energy: -45.066 flat angles P-C4'-P energy: -28.109 tors. eta vs tors. theta energy: -11.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -305.443879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.443879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.443879 (E_RNA) where: Base-Base interactions energy: -145.666 where: short stacking energy: -95.251 Base-Backbone interact. energy: -0.887 local terms energy: -158.891606 where: bonds (distance) C4'-P energy: -41.993 bonds (distance) P-C4' energy: -44.362 flat angles C4'-P-C4' energy: -37.227 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -11.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -239.943011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.943011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.943011 (E_RNA) where: Base-Base interactions energy: -79.617 where: short stacking energy: -73.025 Base-Backbone interact. energy: -0.037 local terms energy: -160.289387 where: bonds (distance) C4'-P energy: -51.632 bonds (distance) P-C4' energy: -42.222 flat angles C4'-P-C4' energy: -42.983 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: 1.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -210.183250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.183250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.183250 (E_RNA) where: Base-Base interactions energy: -65.227 where: short stacking energy: -52.423 Base-Backbone interact. energy: 0.771 local terms energy: -145.727646 where: bonds (distance) C4'-P energy: -37.774 bonds (distance) P-C4' energy: -40.839 flat angles C4'-P-C4' energy: -38.474 flat angles P-C4'-P energy: -27.596 tors. eta vs tors. theta energy: -1.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -808.417278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.417278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.417278 (E_RNA) where: Base-Base interactions energy: -527.941 where: short stacking energy: -252.194 Base-Backbone interact. energy: -0.055 local terms energy: -280.420635 where: bonds (distance) C4'-P energy: -52.721 bonds (distance) P-C4' energy: -51.615 flat angles C4'-P-C4' energy: -56.673 flat angles P-C4'-P energy: -42.895 tors. eta vs tors. theta energy: -76.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -755.535331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.535331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.535331 (E_RNA) where: Base-Base interactions energy: -526.547 where: short stacking energy: -216.520 Base-Backbone interact. energy: -2.186 local terms energy: -226.802752 where: bonds (distance) C4'-P energy: -45.951 bonds (distance) P-C4' energy: -48.213 flat angles C4'-P-C4' energy: -52.152 flat angles P-C4'-P energy: -28.568 tors. eta vs tors. theta energy: -51.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -716.131388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.131388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.131388 (E_RNA) where: Base-Base interactions energy: -465.974 where: short stacking energy: -199.053 Base-Backbone interact. energy: -0.006 local terms energy: -250.151293 where: bonds (distance) C4'-P energy: -53.397 bonds (distance) P-C4' energy: -50.032 flat angles C4'-P-C4' energy: -50.150 flat angles P-C4'-P energy: -37.266 tors. eta vs tors. theta energy: -59.307 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: 7 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -683.476206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.476206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.476206 (E_RNA) where: Base-Base interactions energy: -441.745 where: short stacking energy: -215.749 Base-Backbone interact. energy: -0.168 local terms energy: -241.562785 where: bonds (distance) C4'-P energy: -43.931 bonds (distance) P-C4' energy: -49.525 flat angles C4'-P-C4' energy: -52.604 flat angles P-C4'-P energy: -35.705 tors. eta vs tors. theta energy: -59.798 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: 8 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -654.328537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.328537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.328537 (E_RNA) where: Base-Base interactions energy: -422.216 where: short stacking energy: -194.239 Base-Backbone interact. energy: -0.395 local terms energy: -231.717265 where: bonds (distance) C4'-P energy: -45.824 bonds (distance) P-C4' energy: -41.517 flat angles C4'-P-C4' energy: -50.745 flat angles P-C4'-P energy: -31.727 tors. eta vs tors. theta energy: -61.903 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: 1 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -524.232321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.232321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.232321 (E_RNA) where: Base-Base interactions energy: -323.109 where: short stacking energy: -168.006 Base-Backbone interact. energy: -0.480 local terms energy: -200.643407 where: bonds (distance) C4'-P energy: -36.503 bonds (distance) P-C4' energy: -44.384 flat angles C4'-P-C4' energy: -43.358 flat angles P-C4'-P energy: -38.014 tors. eta vs tors. theta energy: -38.384 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: 7, replica: 9 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -332.688410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.688410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.688410 (E_RNA) where: Base-Base interactions energy: -173.048 where: short stacking energy: -99.139 Base-Backbone interact. energy: 2.065 local terms energy: -161.706142 where: bonds (distance) C4'-P energy: -40.967 bonds (distance) P-C4' energy: -41.881 flat angles C4'-P-C4' energy: -40.453 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -12.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -300.788849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.788849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.788849 (E_RNA) where: Base-Base interactions energy: -143.380 where: short stacking energy: -95.654 Base-Backbone interact. energy: 0.062 local terms energy: -157.470825 where: bonds (distance) C4'-P energy: -38.782 bonds (distance) P-C4' energy: -45.917 flat angles C4'-P-C4' energy: -36.754 flat angles P-C4'-P energy: -28.320 tors. eta vs tors. theta energy: -7.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -223.253400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.253400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.253400 (E_RNA) where: Base-Base interactions energy: -79.589 where: short stacking energy: -58.128 Base-Backbone interact. energy: 0.063 local terms energy: -143.727373 where: bonds (distance) C4'-P energy: -47.310 bonds (distance) P-C4' energy: -42.919 flat angles C4'-P-C4' energy: -40.098 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: 5.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -218.173033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.173033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.173033 (E_RNA) where: Base-Base interactions energy: -59.090 where: short stacking energy: -57.885 Base-Backbone interact. energy: 0.343 local terms energy: -159.425868 where: bonds (distance) C4'-P energy: -42.333 bonds (distance) P-C4' energy: -34.599 flat angles C4'-P-C4' energy: -44.373 flat angles P-C4'-P energy: -27.683 tors. eta vs tors. theta energy: -10.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -803.888418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.888418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.888418 (E_RNA) where: Base-Base interactions energy: -531.703 where: short stacking energy: -258.755 Base-Backbone interact. energy: -1.077 local terms energy: -271.108941 where: bonds (distance) C4'-P energy: -52.391 bonds (distance) P-C4' energy: -46.767 flat angles C4'-P-C4' energy: -56.439 flat angles P-C4'-P energy: -36.109 tors. eta vs tors. theta energy: -79.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -748.075892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.075892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.075892 (E_RNA) where: Base-Base interactions energy: -505.183 where: short stacking energy: -206.983 Base-Backbone interact. energy: 0.632 local terms energy: -243.525290 where: bonds (distance) C4'-P energy: -51.663 bonds (distance) P-C4' energy: -48.933 flat angles C4'-P-C4' energy: -51.092 flat angles P-C4'-P energy: -33.640 tors. eta vs tors. theta energy: -58.197 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: 333 Temperature: 1.000000 Total energy: -736.138206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.138206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.138206 (E_RNA) where: Base-Base interactions energy: -499.598 where: short stacking energy: -226.606 Base-Backbone interact. energy: -0.519 local terms energy: -236.021821 where: bonds (distance) C4'-P energy: -50.014 bonds (distance) P-C4' energy: -36.046 flat angles C4'-P-C4' energy: -47.429 flat angles P-C4'-P energy: -38.251 tors. eta vs tors. theta energy: -64.282 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: 333 Temperature: 1.050000 Total energy: -717.317327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.317327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.317327 (E_RNA) where: Base-Base interactions energy: -450.797 where: short stacking energy: -232.608 Base-Backbone interact. energy: -0.112 local terms energy: -266.408196 where: bonds (distance) C4'-P energy: -45.179 bonds (distance) P-C4' energy: -53.696 flat angles C4'-P-C4' energy: -49.034 flat angles P-C4'-P energy: -42.514 tors. eta vs tors. theta energy: -75.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -621.983935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.983935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.983935 (E_RNA) where: Base-Base interactions energy: -398.387 where: short stacking energy: -186.056 Base-Backbone interact. energy: -0.135 local terms energy: -223.461977 where: bonds (distance) C4'-P energy: -45.934 bonds (distance) P-C4' energy: -43.029 flat angles C4'-P-C4' energy: -41.762 flat angles P-C4'-P energy: -35.011 tors. eta vs tors. theta energy: -57.726 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: 333 Temperature: 1.150000 Total energy: -509.273837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.273837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.273837 (E_RNA) where: Base-Base interactions energy: -311.500 where: short stacking energy: -136.313 Base-Backbone interact. energy: -0.286 local terms energy: -197.487981 where: bonds (distance) C4'-P energy: -42.459 bonds (distance) P-C4' energy: -53.235 flat angles C4'-P-C4' energy: -40.850 flat angles P-C4'-P energy: -30.872 tors. eta vs tors. theta energy: -30.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -323.285585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.285585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.285585 (E_RNA) where: Base-Base interactions energy: -160.487 where: short stacking energy: -107.508 Base-Backbone interact. energy: -0.261 local terms energy: -162.537700 where: bonds (distance) C4'-P energy: -45.942 bonds (distance) P-C4' energy: -36.355 flat angles C4'-P-C4' energy: -41.959 flat angles P-C4'-P energy: -27.618 tors. eta vs tors. theta energy: -10.664 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: 2 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -293.131167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.131167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.131167 (E_RNA) where: Base-Base interactions energy: -136.713 where: short stacking energy: -84.933 Base-Backbone interact. energy: 1.434 local terms energy: -157.851960 where: bonds (distance) C4'-P energy: -41.429 bonds (distance) P-C4' energy: -41.492 flat angles C4'-P-C4' energy: -40.362 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -9.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -227.589670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.589670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.589670 (E_RNA) where: Base-Base interactions energy: -74.658 where: short stacking energy: -48.591 Base-Backbone interact. energy: 2.954 local terms energy: -155.885942 where: bonds (distance) C4'-P energy: -47.720 bonds (distance) P-C4' energy: -44.360 flat angles C4'-P-C4' energy: -38.037 flat angles P-C4'-P energy: -27.449 tors. eta vs tors. theta energy: 1.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -210.481596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.481596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.481596 (E_RNA) where: Base-Base interactions energy: -80.563 where: short stacking energy: -75.144 Base-Backbone interact. energy: 0.198 local terms energy: -130.116821 where: bonds (distance) C4'-P energy: -31.452 bonds (distance) P-C4' energy: -44.631 flat angles C4'-P-C4' energy: -36.715 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -1.677 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: 10 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -787.804601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.804601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.804601 (E_RNA) where: Base-Base interactions energy: -526.176 where: short stacking energy: -251.974 Base-Backbone interact. energy: -1.223 local terms energy: -260.406256 where: bonds (distance) C4'-P energy: -39.547 bonds (distance) P-C4' energy: -50.372 flat angles C4'-P-C4' energy: -55.551 flat angles P-C4'-P energy: -34.801 tors. eta vs tors. theta energy: -80.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -740.187504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.187504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.187504 (E_RNA) where: Base-Base interactions energy: -499.207 where: short stacking energy: -219.498 Base-Backbone interact. energy: -2.904 local terms energy: -238.076457 where: bonds (distance) C4'-P energy: -49.326 bonds (distance) P-C4' energy: -47.948 flat angles C4'-P-C4' energy: -55.658 flat angles P-C4'-P energy: -27.952 tors. eta vs tors. theta energy: -57.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -728.888912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.888912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.888912 (E_RNA) where: Base-Base interactions energy: -489.036 where: short stacking energy: -208.687 Base-Backbone interact. energy: -1.605 local terms energy: -238.248444 where: bonds (distance) C4'-P energy: -51.640 bonds (distance) P-C4' energy: -49.934 flat angles C4'-P-C4' energy: -48.136 flat angles P-C4'-P energy: -32.816 tors. eta vs tors. theta energy: -55.723 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: 7 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -693.825716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.825716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.825716 (E_RNA) where: Base-Base interactions energy: -439.864 where: short stacking energy: -231.839 Base-Backbone interact. energy: -1.018 local terms energy: -252.943500 where: bonds (distance) C4'-P energy: -44.756 bonds (distance) P-C4' energy: -46.112 flat angles C4'-P-C4' energy: -46.704 flat angles P-C4'-P energy: -37.645 tors. eta vs tors. theta energy: -77.726 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: 8 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -626.689574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.689574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.689574 (E_RNA) where: Base-Base interactions energy: -384.206 where: short stacking energy: -194.032 Base-Backbone interact. energy: -0.700 local terms energy: -241.783697 where: bonds (distance) C4'-P energy: -41.883 bonds (distance) P-C4' energy: -44.224 flat angles C4'-P-C4' energy: -51.628 flat angles P-C4'-P energy: -37.635 tors. eta vs tors. theta energy: -66.413 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: 6, replica: 1 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -518.194064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.194064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.194064 (E_RNA) where: Base-Base interactions energy: -302.099 where: short stacking energy: -151.048 Base-Backbone interact. energy: 0.584 local terms energy: -216.678091 where: bonds (distance) C4'-P energy: -45.269 bonds (distance) P-C4' energy: -46.854 flat angles C4'-P-C4' energy: -53.100 flat angles P-C4'-P energy: -32.399 tors. eta vs tors. theta energy: -39.057 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: 7, replica: 9 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -320.743599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.743599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.743599 (E_RNA) where: Base-Base interactions energy: -131.159 where: short stacking energy: -77.957 Base-Backbone interact. energy: -0.394 local terms energy: -189.190318 where: bonds (distance) C4'-P energy: -53.489 bonds (distance) P-C4' energy: -54.474 flat angles C4'-P-C4' energy: -37.416 flat angles P-C4'-P energy: -27.888 tors. eta vs tors. theta energy: -15.924 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: 2 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -298.299337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.299337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.299337 (E_RNA) where: Base-Base interactions energy: -153.310 where: short stacking energy: -98.805 Base-Backbone interact. energy: 2.088 local terms energy: -147.077283 where: bonds (distance) C4'-P energy: -39.056 bonds (distance) P-C4' energy: -34.425 flat angles C4'-P-C4' energy: -44.121 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -9.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -226.067826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.067826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.067826 (E_RNA) where: Base-Base interactions energy: -78.488 where: short stacking energy: -73.474 Base-Backbone interact. energy: -1.484 local terms energy: -146.095509 where: bonds (distance) C4'-P energy: -36.427 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -43.232 flat angles P-C4'-P energy: -31.227 tors. eta vs tors. theta energy: 4.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -222.724763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.724763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.724763 (E_RNA) where: Base-Base interactions energy: -81.048 where: short stacking energy: -52.018 Base-Backbone interact. energy: 1.568 local terms energy: -143.244784 where: bonds (distance) C4'-P energy: -47.030 bonds (distance) P-C4' energy: -48.039 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: 10.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -780.202155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.202155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.202155 (E_RNA) where: Base-Base interactions energy: -511.547 where: short stacking energy: -225.991 Base-Backbone interact. energy: -1.467 local terms energy: -267.188037 where: bonds (distance) C4'-P energy: -50.476 bonds (distance) P-C4' energy: -47.170 flat angles C4'-P-C4' energy: -59.682 flat angles P-C4'-P energy: -37.771 tors. eta vs tors. theta energy: -72.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -755.989125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.989125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.989125 (E_RNA) where: Base-Base interactions energy: -522.466 where: short stacking energy: -226.895 Base-Backbone interact. energy: -0.772 local terms energy: -232.750728 where: bonds (distance) C4'-P energy: -41.677 bonds (distance) P-C4' energy: -54.198 flat angles C4'-P-C4' energy: -46.262 flat angles P-C4'-P energy: -30.623 tors. eta vs tors. theta energy: -59.991 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: 4 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -718.697576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.697576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.697576 (E_RNA) where: Base-Base interactions energy: -498.251 where: short stacking energy: -200.163 Base-Backbone interact. energy: 0.339 local terms energy: -220.784757 where: bonds (distance) C4'-P energy: -46.009 bonds (distance) P-C4' energy: -44.070 flat angles C4'-P-C4' energy: -47.372 flat angles P-C4'-P energy: -31.003 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: 7 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -674.100213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.100213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.100213 (E_RNA) where: Base-Base interactions energy: -435.578 where: short stacking energy: -201.215 Base-Backbone interact. energy: 0.143 local terms energy: -238.665762 where: bonds (distance) C4'-P energy: -36.787 bonds (distance) P-C4' energy: -49.587 flat angles C4'-P-C4' energy: -55.541 flat angles P-C4'-P energy: -34.862 tors. eta vs tors. theta energy: -61.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -659.575324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.575324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.575324 (E_RNA) where: Base-Base interactions energy: -433.082 where: short stacking energy: -218.437 Base-Backbone interact. energy: 0.292 local terms energy: -226.784812 where: bonds (distance) C4'-P energy: -39.545 bonds (distance) P-C4' energy: -43.729 flat angles C4'-P-C4' energy: -40.583 flat angles P-C4'-P energy: -34.810 tors. eta vs tors. theta energy: -68.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -527.716923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.716923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.716923 (E_RNA) where: Base-Base interactions energy: -332.566 where: short stacking energy: -169.841 Base-Backbone interact. energy: -0.996 local terms energy: -194.155321 where: bonds (distance) C4'-P energy: -44.573 bonds (distance) P-C4' energy: -43.371 flat angles C4'-P-C4' energy: -38.405 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -41.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -339.747024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.747024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.747024 (E_RNA) where: Base-Base interactions energy: -162.565 where: short stacking energy: -112.559 Base-Backbone interact. energy: -0.457 local terms energy: -176.725869 where: bonds (distance) C4'-P energy: -45.420 bonds (distance) P-C4' energy: -48.677 flat angles C4'-P-C4' energy: -43.707 flat angles P-C4'-P energy: -26.688 tors. eta vs tors. theta energy: -12.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -312.302414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.302414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.302414 (E_RNA) where: Base-Base interactions energy: -153.238 where: short stacking energy: -83.367 Base-Backbone interact. energy: 3.120 local terms energy: -162.184471 where: bonds (distance) C4'-P energy: -48.585 bonds (distance) P-C4' energy: -42.352 flat angles C4'-P-C4' energy: -34.969 flat angles P-C4'-P energy: -28.039 tors. eta vs tors. theta energy: -8.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -258.875144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.875144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.875144 (E_RNA) where: Base-Base interactions energy: -97.411 where: short stacking energy: -69.032 Base-Backbone interact. energy: 0.769 local terms energy: -162.232805 where: bonds (distance) C4'-P energy: -53.688 bonds (distance) P-C4' energy: -48.732 flat angles C4'-P-C4' energy: -46.180 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: 4.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -211.118730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.118730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.118730 (E_RNA) where: Base-Base interactions energy: -76.611 where: short stacking energy: -70.182 Base-Backbone interact. energy: 1.097 local terms energy: -135.604996 where: bonds (distance) C4'-P energy: -41.936 bonds (distance) P-C4' energy: -36.838 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -3.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -790.093230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.093230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.093230 (E_RNA) where: Base-Base interactions energy: -544.917 where: short stacking energy: -225.513 Base-Backbone interact. energy: -2.424 local terms energy: -242.751979 where: bonds (distance) C4'-P energy: -47.645 bonds (distance) P-C4' energy: -47.505 flat angles C4'-P-C4' energy: -53.214 flat angles P-C4'-P energy: -31.926 tors. eta vs tors. theta energy: -62.463 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: 2, replica: 10 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -761.498839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.498839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.498839 (E_RNA) where: Base-Base interactions energy: -499.070 where: short stacking energy: -232.378 Base-Backbone interact. energy: -1.705 local terms energy: -260.723321 where: bonds (distance) C4'-P energy: -42.568 bonds (distance) P-C4' energy: -52.886 flat angles C4'-P-C4' energy: -57.116 flat angles P-C4'-P energy: -39.378 tors. eta vs tors. theta energy: -68.776 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: 4 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -723.645878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.645878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.645878 (E_RNA) where: Base-Base interactions energy: -504.999 where: short stacking energy: -210.810 Base-Backbone interact. energy: -0.814 local terms energy: -217.832371 where: bonds (distance) C4'-P energy: -37.640 bonds (distance) P-C4' energy: -45.068 flat angles C4'-P-C4' energy: -47.256 flat angles P-C4'-P energy: -34.462 tors. eta vs tors. theta energy: -53.407 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: 7 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -698.882576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.882576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.882576 (E_RNA) where: Base-Base interactions energy: -439.280 where: short stacking energy: -222.599 Base-Backbone interact. energy: -0.343 local terms energy: -259.259283 where: bonds (distance) C4'-P energy: -52.537 bonds (distance) P-C4' energy: -45.467 flat angles C4'-P-C4' energy: -53.994 flat angles P-C4'-P energy: -32.871 tors. eta vs tors. theta energy: -74.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -663.250901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.250901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.250901 (E_RNA) where: Base-Base interactions energy: -419.629 where: short stacking energy: -201.170 Base-Backbone interact. energy: -0.771 local terms energy: -242.851711 where: bonds (distance) C4'-P energy: -46.626 bonds (distance) P-C4' energy: -47.803 flat angles C4'-P-C4' energy: -50.428 flat angles P-C4'-P energy: -29.643 tors. eta vs tors. theta energy: -68.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -505.922808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.922808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.922808 (E_RNA) where: Base-Base interactions energy: -297.150 where: short stacking energy: -149.859 Base-Backbone interact. energy: -0.935 local terms energy: -207.838502 where: bonds (distance) C4'-P energy: -45.404 bonds (distance) P-C4' energy: -42.817 flat angles C4'-P-C4' energy: -48.779 flat angles P-C4'-P energy: -32.301 tors. eta vs tors. theta energy: -38.537 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: 9 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -329.756237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.756237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.756237 (E_RNA) where: Base-Base interactions energy: -174.066 where: short stacking energy: -104.059 Base-Backbone interact. energy: -0.471 local terms energy: -155.219577 where: bonds (distance) C4'-P energy: -38.772 bonds (distance) P-C4' energy: -38.853 flat angles C4'-P-C4' energy: -41.980 flat angles P-C4'-P energy: -27.672 tors. eta vs tors. theta energy: -7.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -329.704685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.704685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.704685 (E_RNA) where: Base-Base interactions energy: -166.213 where: short stacking energy: -114.543 Base-Backbone interact. energy: -0.645 local terms energy: -162.846175 where: bonds (distance) C4'-P energy: -33.758 bonds (distance) P-C4' energy: -43.519 flat angles C4'-P-C4' energy: -44.832 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -13.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -236.773536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.773536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.773536 (E_RNA) where: Base-Base interactions energy: -110.148 where: short stacking energy: -74.559 Base-Backbone interact. energy: -1.898 local terms energy: -124.727621 where: bonds (distance) C4'-P energy: -37.690 bonds (distance) P-C4' energy: -47.295 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -9.260 tors. eta vs tors. theta energy: -2.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -216.257153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.257153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.257153 (E_RNA) where: Base-Base interactions energy: -88.364 where: short stacking energy: -72.840 Base-Backbone interact. energy: -0.610 local terms energy: -127.282795 where: bonds (distance) C4'-P energy: -31.825 bonds (distance) P-C4' energy: -42.888 flat angles C4'-P-C4' energy: -22.074 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -3.268 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: 3 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -769.829462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.829462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.829462 (E_RNA) where: Base-Base interactions energy: -529.703 where: short stacking energy: -221.596 Base-Backbone interact. energy: 3.481 local terms energy: -243.607473 where: bonds (distance) C4'-P energy: -52.976 bonds (distance) P-C4' energy: -52.844 flat angles C4'-P-C4' energy: -51.762 flat angles P-C4'-P energy: -28.301 tors. eta vs tors. theta energy: -57.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -754.147020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.147020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.147020 (E_RNA) where: Base-Base interactions energy: -506.179 where: short stacking energy: -239.068 Base-Backbone interact. energy: -1.202 local terms energy: -246.765659 where: bonds (distance) C4'-P energy: -47.781 bonds (distance) P-C4' energy: -43.059 flat angles C4'-P-C4' energy: -55.664 flat angles P-C4'-P energy: -34.389 tors. eta vs tors. theta energy: -65.872 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: 4 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -734.234689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.234689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.234689 (E_RNA) where: Base-Base interactions energy: -492.110 where: short stacking energy: -208.367 Base-Backbone interact. energy: -1.415 local terms energy: -240.710107 where: bonds (distance) C4'-P energy: -42.775 bonds (distance) P-C4' energy: -50.293 flat angles C4'-P-C4' energy: -53.106 flat angles P-C4'-P energy: -38.362 tors. eta vs tors. theta energy: -56.174 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: 4, replica: 7 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -653.648323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.648323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.648323 (E_RNA) where: Base-Base interactions energy: -424.812 where: short stacking energy: -213.053 Base-Backbone interact. energy: 1.513 local terms energy: -230.349951 where: bonds (distance) C4'-P energy: -41.316 bonds (distance) P-C4' energy: -42.452 flat angles C4'-P-C4' energy: -58.284 flat angles P-C4'-P energy: -29.760 tors. eta vs tors. theta energy: -58.538 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: 5, replica: 8 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -661.273690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.273690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.273690 (E_RNA) where: Base-Base interactions energy: -426.043 where: short stacking energy: -207.156 Base-Backbone interact. energy: -0.134 local terms energy: -235.096552 where: bonds (distance) C4'-P energy: -41.438 bonds (distance) P-C4' energy: -44.864 flat angles C4'-P-C4' energy: -48.994 flat angles P-C4'-P energy: -36.627 tors. eta vs tors. theta energy: -63.173 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: 1 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -537.255361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.255361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.255361 (E_RNA) where: Base-Base interactions energy: -331.993 where: short stacking energy: -148.018 Base-Backbone interact. energy: 2.202 local terms energy: -207.464455 where: bonds (distance) C4'-P energy: -43.836 bonds (distance) P-C4' energy: -43.473 flat angles C4'-P-C4' energy: -44.883 flat angles P-C4'-P energy: -30.501 tors. eta vs tors. theta energy: -44.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -304.809657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.809657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.809657 (E_RNA) where: Base-Base interactions energy: -142.366 where: short stacking energy: -94.131 Base-Backbone interact. energy: 0.992 local terms energy: -163.435305 where: bonds (distance) C4'-P energy: -44.543 bonds (distance) P-C4' energy: -45.958 flat angles C4'-P-C4' energy: -44.827 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -5.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -311.896665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.896665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.896665 (E_RNA) where: Base-Base interactions energy: -153.927 where: short stacking energy: -97.806 Base-Backbone interact. energy: 0.434 local terms energy: -158.403804 where: bonds (distance) C4'-P energy: -41.475 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -43.317 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -13.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -243.217199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.217199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.217199 (E_RNA) where: Base-Base interactions energy: -80.089 where: short stacking energy: -79.874 Base-Backbone interact. energy: 0.457 local terms energy: -163.585785 where: bonds (distance) C4'-P energy: -45.373 bonds (distance) P-C4' energy: -43.163 flat angles C4'-P-C4' energy: -43.966 flat angles P-C4'-P energy: -29.874 tors. eta vs tors. theta energy: -1.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -206.174788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.174788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.174788 (E_RNA) where: Base-Base interactions energy: -64.952 where: short stacking energy: -66.073 Base-Backbone interact. energy: 1.120 local terms energy: -142.342674 where: bonds (distance) C4'-P energy: -35.321 bonds (distance) P-C4' energy: -47.625 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -30.903 tors. eta vs tors. theta energy: 2.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -762.415279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.415279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.415279 (E_RNA) where: Base-Base interactions energy: -517.986 where: short stacking energy: -238.976 Base-Backbone interact. energy: 1.859 local terms energy: -246.288365 where: bonds (distance) C4'-P energy: -45.599 bonds (distance) P-C4' energy: -49.351 flat angles C4'-P-C4' energy: -53.745 flat angles P-C4'-P energy: -29.336 tors. eta vs tors. theta energy: -68.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -762.363902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.363902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.363902 (E_RNA) where: Base-Base interactions energy: -525.918 where: short stacking energy: -209.260 Base-Backbone interact. energy: -1.149 local terms energy: -235.296969 where: bonds (distance) C4'-P energy: -48.252 bonds (distance) P-C4' energy: -48.496 flat angles C4'-P-C4' energy: -54.384 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -58.399 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: 338 Temperature: 1.000000 Total energy: -727.591381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.591381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.591381 (E_RNA) where: Base-Base interactions energy: -491.371 where: short stacking energy: -204.913 Base-Backbone interact. energy: -0.893 local terms energy: -235.327300 where: bonds (distance) C4'-P energy: -46.029 bonds (distance) P-C4' energy: -42.728 flat angles C4'-P-C4' energy: -58.062 flat angles P-C4'-P energy: -33.346 tors. eta vs tors. theta energy: -55.163 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: 7 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -684.942569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.942569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.942569 (E_RNA) where: Base-Base interactions energy: -426.887 where: short stacking energy: -225.570 Base-Backbone interact. energy: -0.208 local terms energy: -257.847926 where: bonds (distance) C4'-P energy: -50.405 bonds (distance) P-C4' energy: -48.540 flat angles C4'-P-C4' energy: -57.139 flat angles P-C4'-P energy: -33.838 tors. eta vs tors. theta energy: -67.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -665.205934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.205934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.205934 (E_RNA) where: Base-Base interactions energy: -418.627 where: short stacking energy: -220.508 Base-Backbone interact. energy: -0.071 local terms energy: -246.507596 where: bonds (distance) C4'-P energy: -42.116 bonds (distance) P-C4' energy: -52.175 flat angles C4'-P-C4' energy: -58.009 flat angles P-C4'-P energy: -30.864 tors. eta vs tors. theta energy: -63.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -524.417848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.417848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.417848 (E_RNA) where: Base-Base interactions energy: -321.107 where: short stacking energy: -139.480 Base-Backbone interact. energy: -1.412 local terms energy: -201.898568 where: bonds (distance) C4'-P energy: -42.829 bonds (distance) P-C4' energy: -48.972 flat angles C4'-P-C4' energy: -49.481 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -36.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -330.447205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.447205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.447205 (E_RNA) where: Base-Base interactions energy: -162.901 where: short stacking energy: -112.226 Base-Backbone interact. energy: -1.907 local terms energy: -165.638830 where: bonds (distance) C4'-P energy: -43.390 bonds (distance) P-C4' energy: -43.005 flat angles C4'-P-C4' energy: -36.576 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -17.835 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: 8, replica: 9 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -317.464232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.464232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.464232 (E_RNA) where: Base-Base interactions energy: -145.938 where: short stacking energy: -82.826 Base-Backbone interact. energy: -1.070 local terms energy: -170.455982 where: bonds (distance) C4'-P energy: -38.463 bonds (distance) P-C4' energy: -51.238 flat angles C4'-P-C4' energy: -43.850 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -15.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -216.878086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.878086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.878086 (E_RNA) where: Base-Base interactions energy: -95.793 where: short stacking energy: -54.148 Base-Backbone interact. energy: 1.012 local terms energy: -122.097316 where: bonds (distance) C4'-P energy: -41.603 bonds (distance) P-C4' energy: -34.001 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -29.560 tors. eta vs tors. theta energy: 11.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -209.815534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.815534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.815534 (E_RNA) where: Base-Base interactions energy: -70.142 where: short stacking energy: -58.945 Base-Backbone interact. energy: -0.659 local terms energy: -139.015041 where: bonds (distance) C4'-P energy: -42.152 bonds (distance) P-C4' energy: -40.547 flat angles C4'-P-C4' energy: -42.587 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: 7.645 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: 10 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -772.493394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.493394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.493394 (E_RNA) where: Base-Base interactions energy: -501.844 where: short stacking energy: -248.515 Base-Backbone interact. energy: 0.816 local terms energy: -271.464553 where: bonds (distance) C4'-P energy: -54.016 bonds (distance) P-C4' energy: -53.878 flat angles C4'-P-C4' energy: -57.299 flat angles P-C4'-P energy: -38.925 tors. eta vs tors. theta energy: -67.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -763.221564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.221564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.221564 (E_RNA) where: Base-Base interactions energy: -521.545 where: short stacking energy: -207.327 Base-Backbone interact. energy: -1.222 local terms energy: -240.454183 where: bonds (distance) C4'-P energy: -48.270 bonds (distance) P-C4' energy: -50.386 flat angles C4'-P-C4' energy: -50.903 flat angles P-C4'-P energy: -32.714 tors. eta vs tors. theta energy: -58.180 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: 3, replica: 4 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -710.570996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.570996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.570996 (E_RNA) where: Base-Base interactions energy: -473.294 where: short stacking energy: -200.607 Base-Backbone interact. energy: 1.706 local terms energy: -238.982781 where: bonds (distance) C4'-P energy: -46.792 bonds (distance) P-C4' energy: -50.668 flat angles C4'-P-C4' energy: -56.124 flat angles P-C4'-P energy: -31.248 tors. eta vs tors. theta energy: -54.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -671.349844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.349844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.349844 (E_RNA) where: Base-Base interactions energy: -436.401 where: short stacking energy: -215.957 Base-Backbone interact. energy: 0.392 local terms energy: -235.340883 where: bonds (distance) C4'-P energy: -42.175 bonds (distance) P-C4' energy: -48.212 flat angles C4'-P-C4' energy: -53.047 flat angles P-C4'-P energy: -35.653 tors. eta vs tors. theta energy: -56.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -650.978231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.978231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.978231 (E_RNA) where: Base-Base interactions energy: -415.465 where: short stacking energy: -220.882 Base-Backbone interact. energy: -0.191 local terms energy: -235.322908 where: bonds (distance) C4'-P energy: -45.710 bonds (distance) P-C4' energy: -44.518 flat angles C4'-P-C4' energy: -50.840 flat angles P-C4'-P energy: -27.937 tors. eta vs tors. theta energy: -66.319 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: 339 Temperature: 1.150000 Total energy: -514.642018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.642018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.642018 (E_RNA) where: Base-Base interactions energy: -315.886 where: short stacking energy: -150.294 Base-Backbone interact. energy: 0.164 local terms energy: -198.920210 where: bonds (distance) C4'-P energy: -45.708 bonds (distance) P-C4' energy: -37.598 flat angles C4'-P-C4' energy: -51.423 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -38.120 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: 7, replica: 2 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -340.515899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.515899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.515899 (E_RNA) where: Base-Base interactions energy: -160.656 where: short stacking energy: -107.675 Base-Backbone interact. energy: -0.577 local terms energy: -179.282807 where: bonds (distance) C4'-P energy: -42.838 bonds (distance) P-C4' energy: -41.949 flat angles C4'-P-C4' energy: -36.066 flat angles P-C4'-P energy: -39.271 tors. eta vs tors. theta energy: -19.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -336.207551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.207551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.207551 (E_RNA) where: Base-Base interactions energy: -183.696 where: short stacking energy: -97.996 Base-Backbone interact. energy: -1.456 local terms energy: -151.055687 where: bonds (distance) C4'-P energy: -35.026 bonds (distance) P-C4' energy: -44.287 flat angles C4'-P-C4' energy: -37.729 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -11.073 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: 9, replica: 6 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -212.394668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.394668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.394668 (E_RNA) where: Base-Base interactions energy: -85.086 where: short stacking energy: -53.634 Base-Backbone interact. energy: 0.637 local terms energy: -127.945956 where: bonds (distance) C4'-P energy: -38.128 bonds (distance) P-C4' energy: -41.001 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: 9.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -254.601533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.601533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.601533 (E_RNA) where: Base-Base interactions energy: -131.523 where: short stacking energy: -87.974 Base-Backbone interact. energy: -0.578 local terms energy: -122.500255 where: bonds (distance) C4'-P energy: -32.911 bonds (distance) P-C4' energy: -37.800 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -8.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -774.843561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.843561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.843561 (E_RNA) where: Base-Base interactions energy: -509.469 where: short stacking energy: -247.828 Base-Backbone interact. energy: 0.046 local terms energy: -265.420535 where: bonds (distance) C4'-P energy: -58.914 bonds (distance) P-C4' energy: -46.442 flat angles C4'-P-C4' energy: -55.702 flat angles P-C4'-P energy: -33.660 tors. eta vs tors. theta energy: -70.703 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: 2, replica: 3 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -777.103953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.103953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.103953 (E_RNA) where: Base-Base interactions energy: -523.633 where: short stacking energy: -228.049 Base-Backbone interact. energy: 1.238 local terms energy: -254.709230 where: bonds (distance) C4'-P energy: -51.161 bonds (distance) P-C4' energy: -53.815 flat angles C4'-P-C4' energy: -51.873 flat angles P-C4'-P energy: -36.140 tors. eta vs tors. theta energy: -61.721 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: 3, replica: 4 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -714.668010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.668010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.668010 (E_RNA) where: Base-Base interactions energy: -487.933 where: short stacking energy: -198.788 Base-Backbone interact. energy: -1.001 local terms energy: -225.733792 where: bonds (distance) C4'-P energy: -45.587 bonds (distance) P-C4' energy: -40.397 flat angles C4'-P-C4' energy: -48.692 flat angles P-C4'-P energy: -35.941 tors. eta vs tors. theta energy: -55.116 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: 8 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -647.905891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.905891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.905891 (E_RNA) where: Base-Base interactions energy: -411.586 where: short stacking energy: -209.813 Base-Backbone interact. energy: -0.522 local terms energy: -235.797558 where: bonds (distance) C4'-P energy: -50.531 bonds (distance) P-C4' energy: -49.016 flat angles C4'-P-C4' energy: -45.268 flat angles P-C4'-P energy: -30.597 tors. eta vs tors. theta energy: -60.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -631.790254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.790254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.790254 (E_RNA) where: Base-Base interactions energy: -404.309 where: short stacking energy: -210.543 Base-Backbone interact. energy: -0.242 local terms energy: -227.239655 where: bonds (distance) C4'-P energy: -36.492 bonds (distance) P-C4' energy: -42.287 flat angles C4'-P-C4' energy: -53.877 flat angles P-C4'-P energy: -36.047 tors. eta vs tors. theta energy: -58.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -527.792331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.792331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.792331 (E_RNA) where: Base-Base interactions energy: -326.817 where: short stacking energy: -145.772 Base-Backbone interact. energy: -0.742 local terms energy: -200.233328 where: bonds (distance) C4'-P energy: -44.271 bonds (distance) P-C4' energy: -53.918 flat angles C4'-P-C4' energy: -42.089 flat angles P-C4'-P energy: -29.836 tors. eta vs tors. theta energy: -30.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -353.455353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.455353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.455353 (E_RNA) where: Base-Base interactions energy: -176.656 where: short stacking energy: -107.071 Base-Backbone interact. energy: -2.265 local terms energy: -174.534891 where: bonds (distance) C4'-P energy: -44.747 bonds (distance) P-C4' energy: -45.081 flat angles C4'-P-C4' energy: -44.257 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -17.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -334.048460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.048460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.048460 (E_RNA) where: Base-Base interactions energy: -182.314 where: short stacking energy: -107.401 Base-Backbone interact. energy: -0.554 local terms energy: -151.180706 where: bonds (distance) C4'-P energy: -47.340 bonds (distance) P-C4' energy: -35.765 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -11.537 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: 5 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -315.921679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.921679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.921679 (E_RNA) where: Base-Base interactions energy: -158.823 where: short stacking energy: -102.810 Base-Backbone interact. energy: -2.450 local terms energy: -154.649110 where: bonds (distance) C4'-P energy: -38.137 bonds (distance) P-C4' energy: -45.723 flat angles C4'-P-C4' energy: -37.072 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -15.323 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: 10, replica: 6 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -232.045264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.045264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.045264 (E_RNA) where: Base-Base interactions energy: -103.622 where: short stacking energy: -64.693 Base-Backbone interact. energy: -1.704 local terms energy: -126.719262 where: bonds (distance) C4'-P energy: -35.716 bonds (distance) P-C4' energy: -49.109 flat angles C4'-P-C4' energy: -35.049 flat angles P-C4'-P energy: -20.656 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: 1, replica: 10 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -773.278720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.278720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.278720 (E_RNA) where: Base-Base interactions energy: -507.640 where: short stacking energy: -246.759 Base-Backbone interact. energy: -0.643 local terms energy: -264.995578 where: bonds (distance) C4'-P energy: -47.549 bonds (distance) P-C4' energy: -50.404 flat angles C4'-P-C4' energy: -60.672 flat angles P-C4'-P energy: -34.233 tors. eta vs tors. theta energy: -72.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -762.335725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.335725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.335725 (E_RNA) where: Base-Base interactions energy: -518.292 where: short stacking energy: -202.455 Base-Backbone interact. energy: 0.030 local terms energy: -244.073494 where: bonds (distance) C4'-P energy: -45.749 bonds (distance) P-C4' energy: -51.772 flat angles C4'-P-C4' energy: -53.460 flat angles P-C4'-P energy: -34.125 tors. eta vs tors. theta energy: -58.968 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: 3, replica: 4 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -724.776309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.776309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.776309 (E_RNA) where: Base-Base interactions energy: -480.161 where: short stacking energy: -205.883 Base-Backbone interact. energy: -0.764 local terms energy: -243.850643 where: bonds (distance) C4'-P energy: -46.703 bonds (distance) P-C4' energy: -51.456 flat angles C4'-P-C4' energy: -49.900 flat angles P-C4'-P energy: -32.615 tors. eta vs tors. theta energy: -63.177 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: 4, replica: 8 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -660.898572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.898572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.898572 (E_RNA) where: Base-Base interactions energy: -421.774 where: short stacking energy: -219.582 Base-Backbone interact. energy: -1.144 local terms energy: -237.980210 where: bonds (distance) C4'-P energy: -38.427 bonds (distance) P-C4' energy: -39.407 flat angles C4'-P-C4' energy: -56.966 flat angles P-C4'-P energy: -38.684 tors. eta vs tors. theta energy: -64.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -631.083505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.083505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.083505 (E_RNA) where: Base-Base interactions energy: -397.088 where: short stacking energy: -216.206 Base-Backbone interact. energy: -0.222 local terms energy: -233.773653 where: bonds (distance) C4'-P energy: -34.881 bonds (distance) P-C4' energy: -44.674 flat angles C4'-P-C4' energy: -56.781 flat angles P-C4'-P energy: -32.465 tors. eta vs tors. theta energy: -64.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -499.053376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.053376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.053376 (E_RNA) where: Base-Base interactions energy: -315.103 where: short stacking energy: -139.249 Base-Backbone interact. energy: -0.857 local terms energy: -183.094081 where: bonds (distance) C4'-P energy: -33.171 bonds (distance) P-C4' energy: -51.716 flat angles C4'-P-C4' energy: -50.307 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -29.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -347.424625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.424625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.424625 (E_RNA) where: Base-Base interactions energy: -169.000 where: short stacking energy: -120.409 Base-Backbone interact. energy: -0.571 local terms energy: -177.853856 where: bonds (distance) C4'-P energy: -46.962 bonds (distance) P-C4' energy: -36.934 flat angles C4'-P-C4' energy: -44.949 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -22.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -304.880316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.880316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.880316 (E_RNA) where: Base-Base interactions energy: -136.998 where: short stacking energy: -93.402 Base-Backbone interact. energy: -0.893 local terms energy: -166.989648 where: bonds (distance) C4'-P energy: -41.381 bonds (distance) P-C4' energy: -45.554 flat angles C4'-P-C4' energy: -44.062 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -10.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -286.690822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.690822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.690822 (E_RNA) where: Base-Base interactions energy: -132.914 where: short stacking energy: -76.448 Base-Backbone interact. energy: -0.715 local terms energy: -153.062191 where: bonds (distance) C4'-P energy: -39.357 bonds (distance) P-C4' energy: -42.224 flat angles C4'-P-C4' energy: -38.103 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -5.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -204.499277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.499277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.499277 (E_RNA) where: Base-Base interactions energy: -65.302 where: short stacking energy: -62.455 Base-Backbone interact. energy: 0.298 local terms energy: -139.495432 where: bonds (distance) C4'-P energy: -36.530 bonds (distance) P-C4' energy: -41.389 flat angles C4'-P-C4' energy: -34.980 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -2.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -776.367008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.367008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.367008 (E_RNA) where: Base-Base interactions energy: -515.439 where: short stacking energy: -239.631 Base-Backbone interact. energy: -1.072 local terms energy: -259.856114 where: bonds (distance) C4'-P energy: -44.279 bonds (distance) P-C4' energy: -48.946 flat angles C4'-P-C4' energy: -55.355 flat angles P-C4'-P energy: -36.639 tors. eta vs tors. theta energy: -74.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -755.439162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.439162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.439162 (E_RNA) where: Base-Base interactions energy: -528.145 where: short stacking energy: -212.034 Base-Backbone interact. energy: 2.283 local terms energy: -229.577289 where: bonds (distance) C4'-P energy: -40.287 bonds (distance) P-C4' energy: -44.911 flat angles C4'-P-C4' energy: -49.867 flat angles P-C4'-P energy: -41.349 tors. eta vs tors. theta energy: -53.164 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: 3, replica: 4 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -718.219513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.219513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.219513 (E_RNA) where: Base-Base interactions energy: -487.481 where: short stacking energy: -218.315 Base-Backbone interact. energy: -1.251 local terms energy: -229.487598 where: bonds (distance) C4'-P energy: -39.336 bonds (distance) P-C4' energy: -47.313 flat angles C4'-P-C4' energy: -55.886 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -60.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -666.337491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.337491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.337491 (E_RNA) where: Base-Base interactions energy: -421.740 where: short stacking energy: -221.370 Base-Backbone interact. energy: -0.349 local terms energy: -244.248365 where: bonds (distance) C4'-P energy: -47.441 bonds (distance) P-C4' energy: -46.938 flat angles C4'-P-C4' energy: -48.664 flat angles P-C4'-P energy: -32.022 tors. eta vs tors. theta energy: -69.184 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: 7 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -599.441205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.441205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.441205 (E_RNA) where: Base-Base interactions energy: -385.780 where: short stacking energy: -184.708 Base-Backbone interact. energy: -0.663 local terms energy: -212.998144 where: bonds (distance) C4'-P energy: -36.431 bonds (distance) P-C4' energy: -46.264 flat angles C4'-P-C4' energy: -45.072 flat angles P-C4'-P energy: -31.411 tors. eta vs tors. theta energy: -53.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -496.006932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.006932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.006932 (E_RNA) where: Base-Base interactions energy: -314.021 where: short stacking energy: -156.603 Base-Backbone interact. energy: -0.593 local terms energy: -181.393650 where: bonds (distance) C4'-P energy: -41.565 bonds (distance) P-C4' energy: -49.805 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -32.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -342.759537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.759537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.759537 (E_RNA) where: Base-Base interactions energy: -173.289 where: short stacking energy: -122.451 Base-Backbone interact. energy: 0.530 local terms energy: -170.000557 where: bonds (distance) C4'-P energy: -40.869 bonds (distance) P-C4' energy: -34.171 flat angles C4'-P-C4' energy: -48.668 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -21.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -297.686781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.686781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.686781 (E_RNA) where: Base-Base interactions energy: -147.031 where: short stacking energy: -88.854 Base-Backbone interact. energy: 0.522 local terms energy: -151.178619 where: bonds (distance) C4'-P energy: -41.818 bonds (distance) P-C4' energy: -39.953 flat angles C4'-P-C4' energy: -47.219 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -6.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -298.547475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.547475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.547475 (E_RNA) where: Base-Base interactions energy: -145.073 where: short stacking energy: -99.895 Base-Backbone interact. energy: -0.607 local terms energy: -152.867882 where: bonds (distance) C4'-P energy: -38.463 bonds (distance) P-C4' energy: -40.752 flat angles C4'-P-C4' energy: -38.840 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -10.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -213.093592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.093592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.093592 (E_RNA) where: Base-Base interactions energy: -80.846 where: short stacking energy: -62.854 Base-Backbone interact. energy: 2.024 local terms energy: -134.271622 where: bonds (distance) C4'-P energy: -40.457 bonds (distance) P-C4' energy: -40.202 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: 0.728 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: 10 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -776.631539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.631539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.631539 (E_RNA) where: Base-Base interactions energy: -499.858 where: short stacking energy: -229.868 Base-Backbone interact. energy: -0.593 local terms energy: -276.180051 where: bonds (distance) C4'-P energy: -49.502 bonds (distance) P-C4' energy: -55.377 flat angles C4'-P-C4' energy: -59.655 flat angles P-C4'-P energy: -35.557 tors. eta vs tors. theta energy: -76.090 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: 4 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -757.522411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.522411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.522411 (E_RNA) where: Base-Base interactions energy: -506.578 where: short stacking energy: -226.132 Base-Backbone interact. energy: -0.510 local terms energy: -250.433873 where: bonds (distance) C4'-P energy: -51.344 bonds (distance) P-C4' energy: -56.488 flat angles C4'-P-C4' energy: -49.708 flat angles P-C4'-P energy: -34.123 tors. eta vs tors. theta energy: -58.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -740.341595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.341595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.341595 (E_RNA) where: Base-Base interactions energy: -504.176 where: short stacking energy: -234.729 Base-Backbone interact. energy: 0.838 local terms energy: -237.002878 where: bonds (distance) C4'-P energy: -39.076 bonds (distance) P-C4' energy: -52.129 flat angles C4'-P-C4' energy: -53.782 flat angles P-C4'-P energy: -37.897 tors. eta vs tors. theta energy: -54.118 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: 8 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -648.322361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.322361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.322361 (E_RNA) where: Base-Base interactions energy: -410.260 where: short stacking energy: -198.051 Base-Backbone interact. energy: -0.650 local terms energy: -237.412239 where: bonds (distance) C4'-P energy: -46.328 bonds (distance) P-C4' energy: -43.119 flat angles C4'-P-C4' energy: -52.677 flat angles P-C4'-P energy: -37.590 tors. eta vs tors. theta energy: -57.698 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: 7 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -640.030745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.030745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.030745 (E_RNA) where: Base-Base interactions energy: -433.113 where: short stacking energy: -192.909 Base-Backbone interact. energy: -0.753 local terms energy: -206.165415 where: bonds (distance) C4'-P energy: -36.400 bonds (distance) P-C4' energy: -40.904 flat angles C4'-P-C4' energy: -40.239 flat angles P-C4'-P energy: -36.800 tors. eta vs tors. theta energy: -51.823 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: 1 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -510.430339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.430339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.430339 (E_RNA) where: Base-Base interactions energy: -316.934 where: short stacking energy: -153.215 Base-Backbone interact. energy: -1.221 local terms energy: -192.274967 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -48.910 flat angles C4'-P-C4' energy: -47.566 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -30.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -338.882234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.882234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.882234 (E_RNA) where: Base-Base interactions energy: -173.333 where: short stacking energy: -117.858 Base-Backbone interact. energy: -0.514 local terms energy: -165.035098 where: bonds (distance) C4'-P energy: -39.308 bonds (distance) P-C4' energy: -46.676 flat angles C4'-P-C4' energy: -41.205 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -20.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -303.131282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.131282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.131282 (E_RNA) where: Base-Base interactions energy: -149.923 where: short stacking energy: -96.926 Base-Backbone interact. energy: 0.769 local terms energy: -153.976453 where: bonds (distance) C4'-P energy: -45.306 bonds (distance) P-C4' energy: -43.281 flat angles C4'-P-C4' energy: -39.222 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -5.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -296.840605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.840605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.840605 (E_RNA) where: Base-Base interactions energy: -149.000 where: short stacking energy: -96.034 Base-Backbone interact. energy: 1.474 local terms energy: -149.314501 where: bonds (distance) C4'-P energy: -41.712 bonds (distance) P-C4' energy: -42.875 flat angles C4'-P-C4' energy: -41.167 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -9.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -203.110492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.110492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.110492 (E_RNA) where: Base-Base interactions energy: -71.254 where: short stacking energy: -50.749 Base-Backbone interact. energy: 3.121 local terms energy: -134.977743 where: bonds (distance) C4'-P energy: -48.000 bonds (distance) P-C4' energy: -40.485 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: 4.299 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: 1, replica: 4 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -750.563664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.563664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.563664 (E_RNA) where: Base-Base interactions energy: -504.830 where: short stacking energy: -215.495 Base-Backbone interact. energy: -0.833 local terms energy: -244.900401 where: bonds (distance) C4'-P energy: -54.559 bonds (distance) P-C4' energy: -50.201 flat angles C4'-P-C4' energy: -45.341 flat angles P-C4'-P energy: -37.328 tors. eta vs tors. theta energy: -57.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -770.951013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.951013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.951013 (E_RNA) where: Base-Base interactions energy: -499.265 where: short stacking energy: -240.049 Base-Backbone interact. energy: -0.738 local terms energy: -270.948454 where: bonds (distance) C4'-P energy: -53.030 bonds (distance) P-C4' energy: -47.521 flat angles C4'-P-C4' energy: -58.803 flat angles P-C4'-P energy: -35.987 tors. eta vs tors. theta energy: -75.607 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: 3 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -735.721954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.721954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.721954 (E_RNA) where: Base-Base interactions energy: -502.981 where: short stacking energy: -217.603 Base-Backbone interact. energy: -1.555 local terms energy: -231.185705 where: bonds (distance) C4'-P energy: -38.787 bonds (distance) P-C4' energy: -48.821 flat angles C4'-P-C4' energy: -54.015 flat angles P-C4'-P energy: -27.700 tors. eta vs tors. theta energy: -61.862 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: 4, replica: 8 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -633.626522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.626522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.626522 (E_RNA) where: Base-Base interactions energy: -407.657 where: short stacking energy: -201.306 Base-Backbone interact. energy: 1.206 local terms energy: -227.175249 where: bonds (distance) C4'-P energy: -34.073 bonds (distance) P-C4' energy: -50.263 flat angles C4'-P-C4' energy: -52.882 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -63.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -605.458078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.458078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.458078 (E_RNA) where: Base-Base interactions energy: -385.859 where: short stacking energy: -188.468 Base-Backbone interact. energy: 0.562 local terms energy: -220.160636 where: bonds (distance) C4'-P energy: -42.092 bonds (distance) P-C4' energy: -45.650 flat angles C4'-P-C4' energy: -48.944 flat angles P-C4'-P energy: -28.859 tors. eta vs tors. theta energy: -54.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -502.134087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.134087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.134087 (E_RNA) where: Base-Base interactions energy: -306.015 where: short stacking energy: -164.943 Base-Backbone interact. energy: -1.169 local terms energy: -194.949439 where: bonds (distance) C4'-P energy: -37.202 bonds (distance) P-C4' energy: -45.630 flat angles C4'-P-C4' energy: -46.506 flat angles P-C4'-P energy: -32.955 tors. eta vs tors. theta energy: -32.656 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: 7, replica: 2 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -316.050107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.050107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.050107 (E_RNA) where: Base-Base interactions energy: -140.750 where: short stacking energy: -92.846 Base-Backbone interact. energy: -0.386 local terms energy: -174.914654 where: bonds (distance) C4'-P energy: -37.765 bonds (distance) P-C4' energy: -41.150 flat angles C4'-P-C4' energy: -47.142 flat angles P-C4'-P energy: -28.896 tors. eta vs tors. theta energy: -19.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -303.040449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.040449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.040449 (E_RNA) where: Base-Base interactions energy: -124.475 where: short stacking energy: -75.774 Base-Backbone interact. energy: -1.504 local terms energy: -177.061433 where: bonds (distance) C4'-P energy: -30.577 bonds (distance) P-C4' energy: -50.408 flat angles C4'-P-C4' energy: -49.751 flat angles P-C4'-P energy: -35.150 tors. eta vs tors. theta energy: -11.175 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: 9, replica: 6 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -210.974811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.974811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.974811 (E_RNA) where: Base-Base interactions energy: -99.397 where: short stacking energy: -75.804 Base-Backbone interact. energy: -2.562 local terms energy: -109.015869 where: bonds (distance) C4'-P energy: -38.769 bonds (distance) P-C4' energy: -31.363 flat angles C4'-P-C4' energy: -35.405 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: 11.146 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: 9 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -278.748793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.748793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.748793 (E_RNA) where: Base-Base interactions energy: -141.412 where: short stacking energy: -89.675 Base-Backbone interact. energy: -0.927 local terms energy: -136.409473 where: bonds (distance) C4'-P energy: -42.814 bonds (distance) P-C4' energy: -33.523 flat angles C4'-P-C4' energy: -39.685 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -4.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -755.260179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.260179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.260179 (E_RNA) where: Base-Base interactions energy: -497.179 where: short stacking energy: -222.798 Base-Backbone interact. energy: -0.069 local terms energy: -258.011706 where: bonds (distance) C4'-P energy: -52.368 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -57.253 flat angles P-C4'-P energy: -35.595 tors. eta vs tors. theta energy: -65.090 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: 10 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -758.850909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.850909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.850909 (E_RNA) where: Base-Base interactions energy: -507.588 where: short stacking energy: -245.497 Base-Backbone interact. energy: -0.984 local terms energy: -250.279535 where: bonds (distance) C4'-P energy: -44.430 bonds (distance) P-C4' energy: -51.547 flat angles C4'-P-C4' energy: -50.751 flat angles P-C4'-P energy: -30.067 tors. eta vs tors. theta energy: -73.485 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: 3, replica: 3 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -752.227673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.227673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.227673 (E_RNA) where: Base-Base interactions energy: -522.068 where: short stacking energy: -223.890 Base-Backbone interact. energy: 0.521 local terms energy: -230.680896 where: bonds (distance) C4'-P energy: -41.553 bonds (distance) P-C4' energy: -51.103 flat angles C4'-P-C4' energy: -47.903 flat angles P-C4'-P energy: -33.158 tors. eta vs tors. theta energy: -56.963 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: 4, replica: 8 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -646.332419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.332419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.332419 (E_RNA) where: Base-Base interactions energy: -416.552 where: short stacking energy: -209.663 Base-Backbone interact. energy: -0.500 local terms energy: -229.279954 where: bonds (distance) C4'-P energy: -47.174 bonds (distance) P-C4' energy: -48.862 flat angles C4'-P-C4' energy: -40.557 flat angles P-C4'-P energy: -39.093 tors. eta vs tors. theta energy: -53.594 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: 7 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -640.382504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.382504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.382504 (E_RNA) where: Base-Base interactions energy: -411.035 where: short stacking energy: -205.894 Base-Backbone interact. energy: -0.300 local terms energy: -229.047473 where: bonds (distance) C4'-P energy: -47.624 bonds (distance) P-C4' energy: -44.269 flat angles C4'-P-C4' energy: -48.890 flat angles P-C4'-P energy: -31.388 tors. eta vs tors. theta energy: -56.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -473.873652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.873652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.873652 (E_RNA) where: Base-Base interactions energy: -306.882 where: short stacking energy: -147.298 Base-Backbone interact. energy: 1.314 local terms energy: -168.306403 where: bonds (distance) C4'-P energy: -35.324 bonds (distance) P-C4' energy: -36.605 flat angles C4'-P-C4' energy: -46.438 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -25.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -329.405078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.405078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.405078 (E_RNA) where: Base-Base interactions energy: -172.768 where: short stacking energy: -99.856 Base-Backbone interact. energy: 0.041 local terms energy: -156.677955 where: bonds (distance) C4'-P energy: -33.354 bonds (distance) P-C4' energy: -47.667 flat angles C4'-P-C4' energy: -39.236 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -15.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -355.136304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.136304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.136304 (E_RNA) where: Base-Base interactions energy: -179.524 where: short stacking energy: -96.431 Base-Backbone interact. energy: 2.254 local terms energy: -177.865810 where: bonds (distance) C4'-P energy: -43.740 bonds (distance) P-C4' energy: -47.115 flat angles C4'-P-C4' energy: -42.704 flat angles P-C4'-P energy: -35.327 tors. eta vs tors. theta energy: -8.980 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: 345 Temperature: 1.300000 Total energy: -226.976910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.976910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.976910 (E_RNA) where: Base-Base interactions energy: -74.940 where: short stacking energy: -68.744 Base-Backbone interact. energy: -1.195 local terms energy: -150.842223 where: bonds (distance) C4'-P energy: -40.246 bonds (distance) P-C4' energy: -42.417 flat angles C4'-P-C4' energy: -47.916 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: 0.578 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: 10, replica: 9 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -260.712130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.712130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.712130 (E_RNA) where: Base-Base interactions energy: -117.507 where: short stacking energy: -52.733 Base-Backbone interact. energy: -0.039 local terms energy: -143.166176 where: bonds (distance) C4'-P energy: -47.309 bonds (distance) P-C4' energy: -40.036 flat angles C4'-P-C4' energy: -48.054 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: 11.419 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: 10 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -783.776609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.776609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.776609 (E_RNA) where: Base-Base interactions energy: -525.330 where: short stacking energy: -253.411 Base-Backbone interact. energy: -1.242 local terms energy: -257.205269 where: bonds (distance) C4'-P energy: -45.086 bonds (distance) P-C4' energy: -55.598 flat angles C4'-P-C4' energy: -55.580 flat angles P-C4'-P energy: -32.375 tors. eta vs tors. theta energy: -68.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -725.053870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.053870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.053870 (E_RNA) where: Base-Base interactions energy: -485.187 where: short stacking energy: -211.252 Base-Backbone interact. energy: -0.153 local terms energy: -239.713371 where: bonds (distance) C4'-P energy: -51.240 bonds (distance) P-C4' energy: -49.433 flat angles C4'-P-C4' energy: -53.361 flat angles P-C4'-P energy: -29.273 tors. eta vs tors. theta energy: -56.406 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: 3 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -758.466729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.466729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.466729 (E_RNA) where: Base-Base interactions energy: -525.419 where: short stacking energy: -241.848 Base-Backbone interact. energy: -0.026 local terms energy: -233.021803 where: bonds (distance) C4'-P energy: -41.758 bonds (distance) P-C4' energy: -37.423 flat angles C4'-P-C4' energy: -53.636 flat angles P-C4'-P energy: -33.874 tors. eta vs tors. theta energy: -66.330 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: 346 Temperature: 1.050000 Total energy: -637.868306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.868306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.868306 (E_RNA) where: Base-Base interactions energy: -421.127 where: short stacking energy: -220.583 Base-Backbone interact. energy: -0.328 local terms energy: -216.412949 where: bonds (distance) C4'-P energy: -40.375 bonds (distance) P-C4' energy: -47.688 flat angles C4'-P-C4' energy: -46.033 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -57.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -669.209253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.209253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.209253 (E_RNA) where: Base-Base interactions energy: -452.410 where: short stacking energy: -202.707 Base-Backbone interact. energy: -0.776 local terms energy: -216.022988 where: bonds (distance) C4'-P energy: -37.140 bonds (distance) P-C4' energy: -45.386 flat angles C4'-P-C4' energy: -41.273 flat angles P-C4'-P energy: -30.307 tors. eta vs tors. theta energy: -61.917 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: 6, replica: 1 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -484.712675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.712675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.712675 (E_RNA) where: Base-Base interactions energy: -296.028 where: short stacking energy: -164.652 Base-Backbone interact. energy: -0.532 local terms energy: -188.152372 where: bonds (distance) C4'-P energy: -36.727 bonds (distance) P-C4' energy: -34.363 flat angles C4'-P-C4' energy: -46.701 flat angles P-C4'-P energy: -35.468 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: 5 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -388.463432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.463432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.463432 (E_RNA) where: Base-Base interactions energy: -204.547 where: short stacking energy: -104.918 Base-Backbone interact. energy: -0.420 local terms energy: -183.496732 where: bonds (distance) C4'-P energy: -44.825 bonds (distance) P-C4' energy: -47.380 flat angles C4'-P-C4' energy: -47.430 flat angles P-C4'-P energy: -26.227 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: 2 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -318.748463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.748463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.748463 (E_RNA) where: Base-Base interactions energy: -147.897 where: short stacking energy: -97.764 Base-Backbone interact. energy: 0.376 local terms energy: -171.227241 where: bonds (distance) C4'-P energy: -50.536 bonds (distance) P-C4' energy: -47.843 flat angles C4'-P-C4' energy: -39.923 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -9.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -273.988888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.988888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.988888 (E_RNA) where: Base-Base interactions energy: -129.635 where: short stacking energy: -73.414 Base-Backbone interact. energy: -0.742 local terms energy: -143.611497 where: bonds (distance) C4'-P energy: -37.989 bonds (distance) P-C4' energy: -42.237 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -28.870 tors. eta vs tors. theta energy: -6.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -201.078999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.078999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.078999 (E_RNA) where: Base-Base interactions energy: -70.951 where: short stacking energy: -55.512 Base-Backbone interact. energy: 0.140 local terms energy: -130.267695 where: bonds (distance) C4'-P energy: -39.380 bonds (distance) P-C4' energy: -40.264 flat angles C4'-P-C4' energy: -35.716 flat angles P-C4'-P energy: -22.836 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: 1, replica: 10 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -778.127685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.127685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.127685 (E_RNA) where: Base-Base interactions energy: -511.392 where: short stacking energy: -239.229 Base-Backbone interact. energy: -0.926 local terms energy: -265.809299 where: bonds (distance) C4'-P energy: -44.479 bonds (distance) P-C4' energy: -50.782 flat angles C4'-P-C4' energy: -55.335 flat angles P-C4'-P energy: -41.941 tors. eta vs tors. theta energy: -73.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -761.052080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.052080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.052080 (E_RNA) where: Base-Base interactions energy: -512.836 where: short stacking energy: -221.798 Base-Backbone interact. energy: -1.367 local terms energy: -246.849696 where: bonds (distance) C4'-P energy: -55.233 bonds (distance) P-C4' energy: -51.957 flat angles C4'-P-C4' energy: -54.917 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -59.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -724.021773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.021773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.021773 (E_RNA) where: Base-Base interactions energy: -483.598 where: short stacking energy: -205.513 Base-Backbone interact. energy: -1.224 local terms energy: -239.199069 where: bonds (distance) C4'-P energy: -43.965 bonds (distance) P-C4' energy: -54.075 flat angles C4'-P-C4' energy: -52.739 flat angles P-C4'-P energy: -33.725 tors. eta vs tors. theta energy: -54.695 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: 4, replica: 7 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -676.334685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.334685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.334685 (E_RNA) where: Base-Base interactions energy: -445.068 where: short stacking energy: -206.892 Base-Backbone interact. energy: -0.759 local terms energy: -230.507901 where: bonds (distance) C4'-P energy: -39.614 bonds (distance) P-C4' energy: -45.229 flat angles C4'-P-C4' energy: -50.735 flat angles P-C4'-P energy: -27.146 tors. eta vs tors. theta energy: -67.783 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: 347 Temperature: 1.100000 Total energy: -610.346418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.346418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.346418 (E_RNA) where: Base-Base interactions energy: -388.551 where: short stacking energy: -203.391 Base-Backbone interact. energy: -0.187 local terms energy: -221.608162 where: bonds (distance) C4'-P energy: -45.692 bonds (distance) P-C4' energy: -46.683 flat angles C4'-P-C4' energy: -46.744 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -58.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -468.869069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.869069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.869069 (E_RNA) where: Base-Base interactions energy: -270.921 where: short stacking energy: -135.337 Base-Backbone interact. energy: -0.292 local terms energy: -197.656046 where: bonds (distance) C4'-P energy: -42.123 bonds (distance) P-C4' energy: -38.260 flat angles C4'-P-C4' energy: -52.553 flat angles P-C4'-P energy: -32.622 tors. eta vs tors. theta energy: -32.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -367.884130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.884130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.884130 (E_RNA) where: Base-Base interactions energy: -200.769 where: short stacking energy: -95.046 Base-Backbone interact. energy: 0.966 local terms energy: -168.081499 where: bonds (distance) C4'-P energy: -39.377 bonds (distance) P-C4' energy: -53.884 flat angles C4'-P-C4' energy: -42.003 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -15.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -309.705911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.705911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.705911 (E_RNA) where: Base-Base interactions energy: -160.186 where: short stacking energy: -101.668 Base-Backbone interact. energy: -0.314 local terms energy: -149.206681 where: bonds (distance) C4'-P energy: -44.531 bonds (distance) P-C4' energy: -38.751 flat angles C4'-P-C4' energy: -41.997 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -4.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -305.815280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.815280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.815280 (E_RNA) where: Base-Base interactions energy: -147.637 where: short stacking energy: -102.541 Base-Backbone interact. energy: 1.208 local terms energy: -159.386353 where: bonds (distance) C4'-P energy: -39.324 bonds (distance) P-C4' energy: -42.068 flat angles C4'-P-C4' energy: -35.374 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -16.116 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: 347 Temperature: 1.350000 Total energy: -198.819370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.819370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.819370 (E_RNA) where: Base-Base interactions energy: -62.592 where: short stacking energy: -57.666 Base-Backbone interact. energy: -0.602 local terms energy: -135.625614 where: bonds (distance) C4'-P energy: -50.497 bonds (distance) P-C4' energy: -41.707 flat angles C4'-P-C4' energy: -38.862 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: 12.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -778.434250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.434250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.434250 (E_RNA) where: Base-Base interactions energy: -524.635 where: short stacking energy: -227.671 Base-Backbone interact. energy: -2.189 local terms energy: -251.609635 where: bonds (distance) C4'-P energy: -52.145 bonds (distance) P-C4' energy: -50.611 flat angles C4'-P-C4' energy: -53.113 flat angles P-C4'-P energy: -35.927 tors. eta vs tors. theta energy: -59.814 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: 10 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -766.073869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.073869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.073869 (E_RNA) where: Base-Base interactions energy: -520.258 where: short stacking energy: -240.354 Base-Backbone interact. energy: 0.255 local terms energy: -246.070414 where: bonds (distance) C4'-P energy: -43.281 bonds (distance) P-C4' energy: -47.046 flat angles C4'-P-C4' energy: -53.378 flat angles P-C4'-P energy: -34.225 tors. eta vs tors. theta energy: -68.140 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: 3, replica: 4 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -734.390986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.390986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.390986 (E_RNA) where: Base-Base interactions energy: -500.753 where: short stacking energy: -225.312 Base-Backbone interact. energy: 1.841 local terms energy: -235.479174 where: bonds (distance) C4'-P energy: -46.892 bonds (distance) P-C4' energy: -40.578 flat angles C4'-P-C4' energy: -48.028 flat angles P-C4'-P energy: -38.583 tors. eta vs tors. theta energy: -61.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -685.399968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.399968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.399968 (E_RNA) where: Base-Base interactions energy: -453.071 where: short stacking energy: -213.608 Base-Backbone interact. energy: 2.899 local terms energy: -235.227918 where: bonds (distance) C4'-P energy: -34.845 bonds (distance) P-C4' energy: -48.460 flat angles C4'-P-C4' energy: -50.761 flat angles P-C4'-P energy: -33.259 tors. eta vs tors. theta energy: -67.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -596.522406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.522406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.522406 (E_RNA) where: Base-Base interactions energy: -392.371 where: short stacking energy: -192.184 Base-Backbone interact. energy: -0.384 local terms energy: -203.767333 where: bonds (distance) C4'-P energy: -46.303 bonds (distance) P-C4' energy: -40.112 flat angles C4'-P-C4' energy: -40.091 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -51.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -502.434836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.434836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.434836 (E_RNA) where: Base-Base interactions energy: -293.494 where: short stacking energy: -152.751 Base-Backbone interact. energy: -0.468 local terms energy: -208.472923 where: bonds (distance) C4'-P energy: -55.429 bonds (distance) P-C4' energy: -42.952 flat angles C4'-P-C4' energy: -46.923 flat angles P-C4'-P energy: -28.010 tors. eta vs tors. theta energy: -35.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -388.341944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.341944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.341944 (E_RNA) where: Base-Base interactions energy: -213.374 where: short stacking energy: -119.779 Base-Backbone interact. energy: -0.815 local terms energy: -174.152756 where: bonds (distance) C4'-P energy: -42.788 bonds (distance) P-C4' energy: -42.323 flat angles C4'-P-C4' energy: -42.297 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -22.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -288.591738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.591738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.591738 (E_RNA) where: Base-Base interactions energy: -128.415 where: short stacking energy: -81.868 Base-Backbone interact. energy: -0.961 local terms energy: -159.215582 where: bonds (distance) C4'-P energy: -41.721 bonds (distance) P-C4' energy: -48.827 flat angles C4'-P-C4' energy: -39.844 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -2.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -296.410615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.410615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.410615 (E_RNA) where: Base-Base interactions energy: -149.410 where: short stacking energy: -82.224 Base-Backbone interact. energy: -0.628 local terms energy: -146.372382 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -38.927 flat angles C4'-P-C4' energy: -39.541 flat angles P-C4'-P energy: -28.986 tors. eta vs tors. theta energy: -8.179 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: 6 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -210.369333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.369333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.369333 (E_RNA) where: Base-Base interactions energy: -80.834 where: short stacking energy: -55.168 Base-Backbone interact. energy: -1.441 local terms energy: -128.094059 where: bonds (distance) C4'-P energy: -39.093 bonds (distance) P-C4' energy: -46.035 flat angles C4'-P-C4' energy: -36.175 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: 9.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -800.193984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.193984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.193984 (E_RNA) where: Base-Base interactions energy: -548.836 where: short stacking energy: -237.460 Base-Backbone interact. energy: -1.184 local terms energy: -250.173796 where: bonds (distance) C4'-P energy: -53.162 bonds (distance) P-C4' energy: -46.353 flat angles C4'-P-C4' energy: -54.998 flat angles P-C4'-P energy: -35.385 tors. eta vs tors. theta energy: -60.277 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: 2, replica: 10 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -757.511055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.511055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.511055 (E_RNA) where: Base-Base interactions energy: -500.965 where: short stacking energy: -248.700 Base-Backbone interact. energy: -0.578 local terms energy: -255.968657 where: bonds (distance) C4'-P energy: -52.770 bonds (distance) P-C4' energy: -45.596 flat angles C4'-P-C4' energy: -47.013 flat angles P-C4'-P energy: -34.897 tors. eta vs tors. theta energy: -75.693 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: 3, replica: 4 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -738.813639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.813639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.813639 (E_RNA) where: Base-Base interactions energy: -500.828 where: short stacking energy: -229.337 Base-Backbone interact. energy: -0.087 local terms energy: -237.898667 where: bonds (distance) C4'-P energy: -51.519 bonds (distance) P-C4' energy: -48.058 flat angles C4'-P-C4' energy: -49.930 flat angles P-C4'-P energy: -29.832 tors. eta vs tors. theta energy: -58.560 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: 4, replica: 8 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -634.405546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.405546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.405546 (E_RNA) where: Base-Base interactions energy: -407.386 where: short stacking energy: -215.309 Base-Backbone interact. energy: -0.534 local terms energy: -226.485852 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -51.344 flat angles C4'-P-C4' energy: -54.091 flat angles P-C4'-P energy: -29.643 tors. eta vs tors. theta energy: -61.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -646.596560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.596560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.596560 (E_RNA) where: Base-Base interactions energy: -417.845 where: short stacking energy: -195.608 Base-Backbone interact. energy: -0.615 local terms energy: -228.136864 where: bonds (distance) C4'-P energy: -45.516 bonds (distance) P-C4' energy: -41.698 flat angles C4'-P-C4' energy: -49.327 flat angles P-C4'-P energy: -33.038 tors. eta vs tors. theta energy: -58.559 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: 6, replica: 1 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -492.461813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.461813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.461813 (E_RNA) where: Base-Base interactions energy: -285.286 where: short stacking energy: -156.900 Base-Backbone interact. energy: -1.118 local terms energy: -206.058019 where: bonds (distance) C4'-P energy: -51.929 bonds (distance) P-C4' energy: -46.228 flat angles C4'-P-C4' energy: -49.118 flat angles P-C4'-P energy: -30.606 tors. eta vs tors. theta energy: -28.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -379.954259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.954259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.954259 (E_RNA) where: Base-Base interactions energy: -218.400 where: short stacking energy: -109.026 Base-Backbone interact. energy: 3.923 local terms energy: -165.477484 where: bonds (distance) C4'-P energy: -42.087 bonds (distance) P-C4' energy: -46.803 flat angles C4'-P-C4' energy: -42.024 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -8.877 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: 2 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -336.274180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.274180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.274180 (E_RNA) where: Base-Base interactions energy: -155.733 where: short stacking energy: -98.858 Base-Backbone interact. energy: -0.289 local terms energy: -180.252332 where: bonds (distance) C4'-P energy: -42.226 bonds (distance) P-C4' energy: -49.852 flat angles C4'-P-C4' energy: -48.194 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -18.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -274.466689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.466689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.466689 (E_RNA) where: Base-Base interactions energy: -135.542 where: short stacking energy: -83.102 Base-Backbone interact. energy: -0.745 local terms energy: -138.180045 where: bonds (distance) C4'-P energy: -44.872 bonds (distance) P-C4' energy: -38.747 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -23.811 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: 349 Temperature: 1.350000 Total energy: -204.397988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.397988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.397988 (E_RNA) where: Base-Base interactions energy: -67.625 where: short stacking energy: -59.788 Base-Backbone interact. energy: 10.056 local terms energy: -146.828526 where: bonds (distance) C4'-P energy: -45.678 bonds (distance) P-C4' energy: -38.555 flat angles C4'-P-C4' energy: -46.866 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: 7.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -803.259878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.259878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.259878 (E_RNA) where: Base-Base interactions energy: -556.135 where: short stacking energy: -227.132 Base-Backbone interact. energy: -1.693 local terms energy: -245.432231 where: bonds (distance) C4'-P energy: -40.031 bonds (distance) P-C4' energy: -55.026 flat angles C4'-P-C4' energy: -52.929 flat angles P-C4'-P energy: -36.290 tors. eta vs tors. theta energy: -61.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -713.242575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.242575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.242575 (E_RNA) where: Base-Base interactions energy: -477.126 where: short stacking energy: -219.941 Base-Backbone interact. energy: -0.542 local terms energy: -235.574733 where: bonds (distance) C4'-P energy: -44.099 bonds (distance) P-C4' energy: -44.438 flat angles C4'-P-C4' energy: -52.140 flat angles P-C4'-P energy: -36.271 tors. eta vs tors. theta energy: -58.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -746.418566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.418566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.418566 (E_RNA) where: Base-Base interactions energy: -509.905 where: short stacking energy: -218.134 Base-Backbone interact. energy: -0.692 local terms energy: -235.821284 where: bonds (distance) C4'-P energy: -40.385 bonds (distance) P-C4' energy: -49.778 flat angles C4'-P-C4' energy: -51.808 flat angles P-C4'-P energy: -34.448 tors. eta vs tors. theta energy: -59.402 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: 4, replica: 8 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -650.534770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.534770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.534770 (E_RNA) where: Base-Base interactions energy: -403.898 where: short stacking energy: -210.017 Base-Backbone interact. energy: -0.440 local terms energy: -246.197015 where: bonds (distance) C4'-P energy: -45.228 bonds (distance) P-C4' energy: -57.984 flat angles C4'-P-C4' energy: -53.155 flat angles P-C4'-P energy: -34.889 tors. eta vs tors. theta energy: -54.942 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: 7 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -678.024282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.024282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.024282 (E_RNA) where: Base-Base interactions energy: -438.193 where: short stacking energy: -200.444 Base-Backbone interact. energy: -0.580 local terms energy: -239.251597 where: bonds (distance) C4'-P energy: -47.116 bonds (distance) P-C4' energy: -40.585 flat angles C4'-P-C4' energy: -52.275 flat angles P-C4'-P energy: -40.058 tors. eta vs tors. theta energy: -59.217 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: 350 Temperature: 1.150000 Total energy: -486.287251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.287251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.287251 (E_RNA) where: Base-Base interactions energy: -288.186 where: short stacking energy: -156.006 Base-Backbone interact. energy: 1.462 local terms energy: -199.563365 where: bonds (distance) C4'-P energy: -42.398 bonds (distance) P-C4' energy: -39.858 flat angles C4'-P-C4' energy: -46.641 flat angles P-C4'-P energy: -34.510 tors. eta vs tors. theta energy: -36.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -351.513749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.513749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.513749 (E_RNA) where: Base-Base interactions energy: -185.333 where: short stacking energy: -127.889 Base-Backbone interact. energy: -0.730 local terms energy: -165.450849 where: bonds (distance) C4'-P energy: -28.377 bonds (distance) P-C4' energy: -45.419 flat angles C4'-P-C4' energy: -43.960 flat angles P-C4'-P energy: -27.562 tors. eta vs tors. theta energy: -20.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -376.248891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.248891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.248891 (E_RNA) where: Base-Base interactions energy: -227.882 where: short stacking energy: -131.993 Base-Backbone interact. energy: 2.197 local terms energy: -150.563416 where: bonds (distance) C4'-P energy: -37.919 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -42.910 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: -11.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -297.390818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.390818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.390818 (E_RNA) where: Base-Base interactions energy: -152.085 where: short stacking energy: -68.297 Base-Backbone interact. energy: 4.312 local terms energy: -149.618007 where: bonds (distance) C4'-P energy: -42.633 bonds (distance) P-C4' energy: -46.943 flat angles C4'-P-C4' energy: -48.557 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: 0.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -223.609783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.609783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.609783 (E_RNA) where: Base-Base interactions energy: -77.166 where: short stacking energy: -58.644 Base-Backbone interact. energy: 0.116 local terms energy: -146.559722 where: bonds (distance) C4'-P energy: -46.153 bonds (distance) P-C4' energy: -33.255 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -30.229 tors. eta vs tors. theta energy: -2.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -786.449362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.449362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.449362 (E_RNA) where: Base-Base interactions energy: -539.682 where: short stacking energy: -224.280 Base-Backbone interact. energy: -2.307 local terms energy: -244.460891 where: bonds (distance) C4'-P energy: -45.087 bonds (distance) P-C4' energy: -47.763 flat angles C4'-P-C4' energy: -51.975 flat angles P-C4'-P energy: -37.132 tors. eta vs tors. theta energy: -62.505 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: 351 Temperature: 0.950000 Total energy: -766.601234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.601234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.601234 (E_RNA) where: Base-Base interactions energy: -506.840 where: short stacking energy: -231.171 Base-Backbone interact. energy: -0.496 local terms energy: -259.265050 where: bonds (distance) C4'-P energy: -54.723 bonds (distance) P-C4' energy: -52.004 flat angles C4'-P-C4' energy: -52.894 flat angles P-C4'-P energy: -37.011 tors. eta vs tors. theta energy: -62.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -720.054015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.054015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.054015 (E_RNA) where: Base-Base interactions energy: -475.230 where: short stacking energy: -214.821 Base-Backbone interact. energy: -1.216 local terms energy: -243.608250 where: bonds (distance) C4'-P energy: -49.256 bonds (distance) P-C4' energy: -49.376 flat angles C4'-P-C4' energy: -50.414 flat angles P-C4'-P energy: -34.741 tors. eta vs tors. theta energy: -59.822 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: 7 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -668.590965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.590965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.590965 (E_RNA) where: Base-Base interactions energy: -442.389 where: short stacking energy: -215.678 Base-Backbone interact. energy: 0.069 local terms energy: -226.271293 where: bonds (distance) C4'-P energy: -35.704 bonds (distance) P-C4' energy: -50.502 flat angles C4'-P-C4' energy: -46.350 flat angles P-C4'-P energy: -31.020 tors. eta vs tors. theta energy: -62.695 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: 8 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -629.980919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.980919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.980919 (E_RNA) where: Base-Base interactions energy: -409.464 where: short stacking energy: -195.255 Base-Backbone interact. energy: 0.135 local terms energy: -220.652326 where: bonds (distance) C4'-P energy: -38.473 bonds (distance) P-C4' energy: -46.969 flat angles C4'-P-C4' energy: -53.232 flat angles P-C4'-P energy: -30.891 tors. eta vs tors. theta energy: -51.088 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: 1 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -488.527713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.527713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.527713 (E_RNA) where: Base-Base interactions energy: -282.762 where: short stacking energy: -138.116 Base-Backbone interact. energy: -1.130 local terms energy: -204.636474 where: bonds (distance) C4'-P energy: -48.294 bonds (distance) P-C4' energy: -50.250 flat angles C4'-P-C4' energy: -47.226 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -36.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -343.501086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.501086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.501086 (E_RNA) where: Base-Base interactions energy: -180.154 where: short stacking energy: -105.547 Base-Backbone interact. energy: -0.144 local terms energy: -163.203326 where: bonds (distance) C4'-P energy: -45.166 bonds (distance) P-C4' energy: -38.125 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -29.152 tors. eta vs tors. theta energy: -18.699 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: 8, replica: 9 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -305.633661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.633661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.633661 (E_RNA) where: Base-Base interactions energy: -148.064 where: short stacking energy: -107.144 Base-Backbone interact. energy: 0.761 local terms energy: -158.330403 where: bonds (distance) C4'-P energy: -33.208 bonds (distance) P-C4' energy: -53.990 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -36.478 tors. eta vs tors. theta energy: -2.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -316.060346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.060346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.060346 (E_RNA) where: Base-Base interactions energy: -182.117 where: short stacking energy: -85.642 Base-Backbone interact. energy: -1.108 local terms energy: -132.834823 where: bonds (distance) C4'-P energy: -35.548 bonds (distance) P-C4' energy: -39.835 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -4.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -204.427124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.427124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.427124 (E_RNA) where: Base-Base interactions energy: -72.870 where: short stacking energy: -65.392 Base-Backbone interact. energy: -1.030 local terms energy: -130.526369 where: bonds (distance) C4'-P energy: -38.507 bonds (distance) P-C4' energy: -44.236 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: 3.086 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: 3 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -781.820956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.820956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.820956 (E_RNA) where: Base-Base interactions energy: -547.500 where: short stacking energy: -215.236 Base-Backbone interact. energy: -1.151 local terms energy: -233.169549 where: bonds (distance) C4'-P energy: -41.820 bonds (distance) P-C4' energy: -50.189 flat angles C4'-P-C4' energy: -51.413 flat angles P-C4'-P energy: -33.274 tors. eta vs tors. theta energy: -56.474 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: 4 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -760.932235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.932235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.932235 (E_RNA) where: Base-Base interactions energy: -519.209 where: short stacking energy: -227.481 Base-Backbone interact. energy: -1.228 local terms energy: -240.495343 where: bonds (distance) C4'-P energy: -44.260 bonds (distance) P-C4' energy: -50.460 flat angles C4'-P-C4' energy: -55.655 flat angles P-C4'-P energy: -31.351 tors. eta vs tors. theta energy: -58.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -724.500102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.500102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.500102 (E_RNA) where: Base-Base interactions energy: -485.653 where: short stacking energy: -225.249 Base-Backbone interact. energy: -1.155 local terms energy: -237.692346 where: bonds (distance) C4'-P energy: -43.415 bonds (distance) P-C4' energy: -45.573 flat angles C4'-P-C4' energy: -49.932 flat angles P-C4'-P energy: -34.582 tors. eta vs tors. theta energy: -64.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -695.813035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.813035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.813035 (E_RNA) where: Base-Base interactions energy: -456.640 where: short stacking energy: -210.797 Base-Backbone interact. energy: -0.698 local terms energy: -238.474721 where: bonds (distance) C4'-P energy: -47.356 bonds (distance) P-C4' energy: -52.482 flat angles C4'-P-C4' energy: -51.010 flat angles P-C4'-P energy: -30.710 tors. eta vs tors. theta energy: -56.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -626.464580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.464580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.464580 (E_RNA) where: Base-Base interactions energy: -405.009 where: short stacking energy: -195.496 Base-Backbone interact. energy: 1.148 local terms energy: -222.602751 where: bonds (distance) C4'-P energy: -41.470 bonds (distance) P-C4' energy: -49.745 flat angles C4'-P-C4' energy: -45.993 flat angles P-C4'-P energy: -32.018 tors. eta vs tors. theta energy: -53.376 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: 352 Temperature: 1.150000 Total energy: -507.972256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.972256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.972256 (E_RNA) where: Base-Base interactions energy: -310.781 where: short stacking energy: -164.665 Base-Backbone interact. energy: -1.461 local terms energy: -195.730359 where: bonds (distance) C4'-P energy: -41.908 bonds (distance) P-C4' energy: -42.186 flat angles C4'-P-C4' energy: -36.134 flat angles P-C4'-P energy: -33.106 tors. eta vs tors. theta energy: -42.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -328.766813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.766813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.766813 (E_RNA) where: Base-Base interactions energy: -162.073 where: short stacking energy: -121.946 Base-Backbone interact. energy: -0.668 local terms energy: -166.025622 where: bonds (distance) C4'-P energy: -37.986 bonds (distance) P-C4' energy: -40.422 flat angles C4'-P-C4' energy: -44.465 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -19.547 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: 8, replica: 2 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -318.048883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.048883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.048883 (E_RNA) where: Base-Base interactions energy: -160.774 where: short stacking energy: -100.894 Base-Backbone interact. energy: 2.017 local terms energy: -159.291745 where: bonds (distance) C4'-P energy: -35.453 bonds (distance) P-C4' energy: -40.836 flat angles C4'-P-C4' energy: -45.970 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -10.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -282.263649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.263649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.263649 (E_RNA) where: Base-Base interactions energy: -116.108 where: short stacking energy: -63.230 Base-Backbone interact. energy: -0.241 local terms energy: -165.914369 where: bonds (distance) C4'-P energy: -50.535 bonds (distance) P-C4' energy: -48.995 flat angles C4'-P-C4' energy: -36.941 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -3.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -216.383207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.383207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.383207 (E_RNA) where: Base-Base interactions energy: -70.922 where: short stacking energy: -53.440 Base-Backbone interact. energy: -1.770 local terms energy: -143.691143 where: bonds (distance) C4'-P energy: -41.516 bonds (distance) P-C4' energy: -43.785 flat angles C4'-P-C4' energy: -39.751 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: 1.045 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: 3 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -790.326270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.326270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.326270 (E_RNA) where: Base-Base interactions energy: -551.268 where: short stacking energy: -227.564 Base-Backbone interact. energy: 1.994 local terms energy: -241.052907 where: bonds (distance) C4'-P energy: -46.378 bonds (distance) P-C4' energy: -52.748 flat angles C4'-P-C4' energy: -55.311 flat angles P-C4'-P energy: -30.136 tors. eta vs tors. theta energy: -56.480 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: 2, replica: 4 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -771.660968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.660968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.660968 (E_RNA) where: Base-Base interactions energy: -515.159 where: short stacking energy: -241.231 Base-Backbone interact. energy: 0.228 local terms energy: -256.729663 where: bonds (distance) C4'-P energy: -48.924 bonds (distance) P-C4' energy: -51.534 flat angles C4'-P-C4' energy: -47.986 flat angles P-C4'-P energy: -44.467 tors. eta vs tors. theta energy: -63.819 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: 10 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -724.102802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.102802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.102802 (E_RNA) where: Base-Base interactions energy: -473.093 where: short stacking energy: -208.250 Base-Backbone interact. energy: 0.394 local terms energy: -251.404016 where: bonds (distance) C4'-P energy: -50.870 bonds (distance) P-C4' energy: -46.728 flat angles C4'-P-C4' energy: -53.076 flat angles P-C4'-P energy: -43.266 tors. eta vs tors. theta energy: -57.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -698.537447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.537447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.537447 (E_RNA) where: Base-Base interactions energy: -457.611 where: short stacking energy: -214.700 Base-Backbone interact. energy: 0.293 local terms energy: -241.218844 where: bonds (distance) C4'-P energy: -37.690 bonds (distance) P-C4' energy: -46.616 flat angles C4'-P-C4' energy: -52.171 flat angles P-C4'-P energy: -34.203 tors. eta vs tors. theta energy: -70.539 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: 8 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -642.068675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.068675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.068675 (E_RNA) where: Base-Base interactions energy: -414.778 where: short stacking energy: -211.296 Base-Backbone interact. energy: 1.231 local terms energy: -228.521457 where: bonds (distance) C4'-P energy: -45.717 bonds (distance) P-C4' energy: -40.260 flat angles C4'-P-C4' energy: -53.189 flat angles P-C4'-P energy: -30.580 tors. eta vs tors. theta energy: -58.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -501.506827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.506827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.506827 (E_RNA) where: Base-Base interactions energy: -303.129 where: short stacking energy: -142.124 Base-Backbone interact. energy: -0.764 local terms energy: -197.613681 where: bonds (distance) C4'-P energy: -40.693 bonds (distance) P-C4' energy: -53.979 flat angles C4'-P-C4' energy: -42.738 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -34.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -323.668986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.668986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.668986 (E_RNA) where: Base-Base interactions energy: -168.406 where: short stacking energy: -115.626 Base-Backbone interact. energy: 0.028 local terms energy: -155.290341 where: bonds (distance) C4'-P energy: -39.080 bonds (distance) P-C4' energy: -39.093 flat angles C4'-P-C4' energy: -42.314 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -13.264 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: 8, replica: 5 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -299.565256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.565256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.565256 (E_RNA) where: Base-Base interactions energy: -141.232 where: short stacking energy: -100.393 Base-Backbone interact. energy: -1.099 local terms energy: -157.234246 where: bonds (distance) C4'-P energy: -44.905 bonds (distance) P-C4' energy: -43.565 flat angles C4'-P-C4' energy: -34.162 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -12.838 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: 2 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -362.730370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.730370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.730370 (E_RNA) where: Base-Base interactions energy: -192.454 where: short stacking energy: -101.741 Base-Backbone interact. energy: -1.675 local terms energy: -168.601418 where: bonds (distance) C4'-P energy: -46.052 bonds (distance) P-C4' energy: -45.104 flat angles C4'-P-C4' energy: -39.795 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: -10.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -206.954900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.954900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.954900 (E_RNA) where: Base-Base interactions energy: -67.277 where: short stacking energy: -56.042 Base-Backbone interact. energy: 1.136 local terms energy: -140.814161 where: bonds (distance) C4'-P energy: -36.455 bonds (distance) P-C4' energy: -49.035 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -28.285 tors. eta vs tors. theta energy: 4.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -788.700492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.700492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.700492 (E_RNA) where: Base-Base interactions energy: -538.366 where: short stacking energy: -216.477 Base-Backbone interact. energy: -0.726 local terms energy: -249.607848 where: bonds (distance) C4'-P energy: -57.157 bonds (distance) P-C4' energy: -50.753 flat angles C4'-P-C4' energy: -60.768 flat angles P-C4'-P energy: -27.167 tors. eta vs tors. theta energy: -53.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -763.314299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.314299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.314299 (E_RNA) where: Base-Base interactions energy: -526.277 where: short stacking energy: -224.451 Base-Backbone interact. energy: -0.314 local terms energy: -236.723733 where: bonds (distance) C4'-P energy: -48.122 bonds (distance) P-C4' energy: -46.002 flat angles C4'-P-C4' energy: -52.006 flat angles P-C4'-P energy: -28.932 tors. eta vs tors. theta energy: -61.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -721.433709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.433709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.433709 (E_RNA) where: Base-Base interactions energy: -484.092 where: short stacking energy: -225.568 Base-Backbone interact. energy: 0.980 local terms energy: -238.321466 where: bonds (distance) C4'-P energy: -42.123 bonds (distance) P-C4' energy: -42.985 flat angles C4'-P-C4' energy: -58.340 flat angles P-C4'-P energy: -33.970 tors. eta vs tors. theta energy: -60.903 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: 7 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -662.292968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.292968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.292968 (E_RNA) where: Base-Base interactions energy: -417.086 where: short stacking energy: -184.092 Base-Backbone interact. energy: -0.091 local terms energy: -245.116143 where: bonds (distance) C4'-P energy: -50.074 bonds (distance) P-C4' energy: -52.204 flat angles C4'-P-C4' energy: -51.743 flat angles P-C4'-P energy: -37.119 tors. eta vs tors. theta energy: -53.976 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: 8 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -652.149837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.149837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.149837 (E_RNA) where: Base-Base interactions energy: -431.207 where: short stacking energy: -224.878 Base-Backbone interact. energy: -0.536 local terms energy: -220.407090 where: bonds (distance) C4'-P energy: -37.147 bonds (distance) P-C4' energy: -35.341 flat angles C4'-P-C4' energy: -53.002 flat angles P-C4'-P energy: -33.222 tors. eta vs tors. theta energy: -61.695 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: 6, replica: 1 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -527.585424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.585424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.585424 (E_RNA) where: Base-Base interactions energy: -341.917 where: short stacking energy: -158.461 Base-Backbone interact. energy: -1.227 local terms energy: -184.441687 where: bonds (distance) C4'-P energy: -44.939 bonds (distance) P-C4' energy: -36.323 flat angles C4'-P-C4' energy: -39.411 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: -36.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -316.324515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.324515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.324515 (E_RNA) where: Base-Base interactions energy: -154.305 where: short stacking energy: -105.154 Base-Backbone interact. energy: 1.373 local terms energy: -163.393066 where: bonds (distance) C4'-P energy: -40.521 bonds (distance) P-C4' energy: -43.381 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -19.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -290.883065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.883065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.883065 (E_RNA) where: Base-Base interactions energy: -133.776 where: short stacking energy: -89.151 Base-Backbone interact. energy: -1.453 local terms energy: -155.653326 where: bonds (distance) C4'-P energy: -30.278 bonds (distance) P-C4' energy: -42.823 flat angles C4'-P-C4' energy: -40.676 flat angles P-C4'-P energy: -32.832 tors. eta vs tors. theta energy: -9.044 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: 2 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -279.937653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.937653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.937653 (E_RNA) where: Base-Base interactions energy: -132.413 where: short stacking energy: -77.184 Base-Backbone interact. energy: 0.427 local terms energy: -147.951124 where: bonds (distance) C4'-P energy: -40.422 bonds (distance) P-C4' energy: -44.995 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -26.265 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: 10, replica: 6 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -216.708959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.708959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.708959 (E_RNA) where: Base-Base interactions energy: -65.034 where: short stacking energy: -45.239 Base-Backbone interact. energy: -1.686 local terms energy: -149.988195 where: bonds (distance) C4'-P energy: -50.853 bonds (distance) P-C4' energy: -49.502 flat angles C4'-P-C4' energy: -35.683 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: 0.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -782.972423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.972423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.972423 (E_RNA) where: Base-Base interactions energy: -546.738 where: short stacking energy: -240.579 Base-Backbone interact. energy: -1.912 local terms energy: -234.322278 where: bonds (distance) C4'-P energy: -46.232 bonds (distance) P-C4' energy: -47.271 flat angles C4'-P-C4' energy: -54.694 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -63.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -760.410315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.410315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.410315 (E_RNA) where: Base-Base interactions energy: -507.695 where: short stacking energy: -225.568 Base-Backbone interact. energy: -1.522 local terms energy: -251.193558 where: bonds (distance) C4'-P energy: -46.468 bonds (distance) P-C4' energy: -53.256 flat angles C4'-P-C4' energy: -55.615 flat angles P-C4'-P energy: -38.709 tors. eta vs tors. theta energy: -57.146 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: 10 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -721.061816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.061816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.061816 (E_RNA) where: Base-Base interactions energy: -470.690 where: short stacking energy: -216.945 Base-Backbone interact. energy: 5.876 local terms energy: -256.248202 where: bonds (distance) C4'-P energy: -48.584 bonds (distance) P-C4' energy: -43.694 flat angles C4'-P-C4' energy: -53.802 flat angles P-C4'-P energy: -41.049 tors. eta vs tors. theta energy: -69.120 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: 8 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -642.493052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.493052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.493052 (E_RNA) where: Base-Base interactions energy: -401.570 where: short stacking energy: -203.733 Base-Backbone interact. energy: -0.426 local terms energy: -240.496928 where: bonds (distance) C4'-P energy: -46.900 bonds (distance) P-C4' energy: -54.050 flat angles C4'-P-C4' energy: -51.345 flat angles P-C4'-P energy: -29.769 tors. eta vs tors. theta energy: -58.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -673.098587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.098587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.098587 (E_RNA) where: Base-Base interactions energy: -446.328 where: short stacking energy: -204.580 Base-Backbone interact. energy: 2.594 local terms energy: -229.364495 where: bonds (distance) C4'-P energy: -49.285 bonds (distance) P-C4' energy: -44.491 flat angles C4'-P-C4' energy: -49.349 flat angles P-C4'-P energy: -28.821 tors. eta vs tors. theta energy: -57.418 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: 1 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -508.679665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.679665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.679665 (E_RNA) where: Base-Base interactions energy: -294.952 where: short stacking energy: -145.164 Base-Backbone interact. energy: -0.498 local terms energy: -213.229568 where: bonds (distance) C4'-P energy: -50.677 bonds (distance) P-C4' energy: -52.995 flat angles C4'-P-C4' energy: -39.833 flat angles P-C4'-P energy: -38.494 tors. eta vs tors. theta energy: -31.231 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: 9 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -327.290703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.290703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.290703 (E_RNA) where: Base-Base interactions energy: -158.988 where: short stacking energy: -103.192 Base-Backbone interact. energy: 0.970 local terms energy: -169.272486 where: bonds (distance) C4'-P energy: -34.600 bonds (distance) P-C4' energy: -48.829 flat angles C4'-P-C4' energy: -41.762 flat angles P-C4'-P energy: -33.657 tors. eta vs tors. theta energy: -10.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -363.542692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.542692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.542692 (E_RNA) where: Base-Base interactions energy: -202.290 where: short stacking energy: -90.917 Base-Backbone interact. energy: -1.290 local terms energy: -159.963196 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -51.565 flat angles C4'-P-C4' energy: -39.830 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -11.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -281.506787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.506787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.506787 (E_RNA) where: Base-Base interactions energy: -141.588 where: short stacking energy: -98.457 Base-Backbone interact. energy: -0.625 local terms energy: -139.294315 where: bonds (distance) C4'-P energy: -35.935 bonds (distance) P-C4' energy: -32.824 flat angles C4'-P-C4' energy: -35.274 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -15.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -215.298211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.298211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.298211 (E_RNA) where: Base-Base interactions energy: -96.686 where: short stacking energy: -81.257 Base-Backbone interact. energy: -1.836 local terms energy: -116.775362 where: bonds (distance) C4'-P energy: -31.408 bonds (distance) P-C4' energy: -40.665 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: 1.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -790.907673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.907673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.907673 (E_RNA) where: Base-Base interactions energy: -540.851 where: short stacking energy: -234.020 Base-Backbone interact. energy: -0.181 local terms energy: -249.875619 where: bonds (distance) C4'-P energy: -51.791 bonds (distance) P-C4' energy: -49.652 flat angles C4'-P-C4' energy: -49.976 flat angles P-C4'-P energy: -36.543 tors. eta vs tors. theta energy: -61.913 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: 2, replica: 3 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -765.565299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.565299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.565299 (E_RNA) where: Base-Base interactions energy: -526.260 where: short stacking energy: -237.442 Base-Backbone interact. energy: -1.834 local terms energy: -237.472092 where: bonds (distance) C4'-P energy: -48.683 bonds (distance) P-C4' energy: -46.086 flat angles C4'-P-C4' energy: -58.003 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -62.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -702.550797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.550797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.550797 (E_RNA) where: Base-Base interactions energy: -456.903 where: short stacking energy: -215.362 Base-Backbone interact. energy: 0.979 local terms energy: -246.627013 where: bonds (distance) C4'-P energy: -46.087 bonds (distance) P-C4' energy: -42.104 flat angles C4'-P-C4' energy: -53.843 flat angles P-C4'-P energy: -41.107 tors. eta vs tors. theta energy: -63.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -656.400630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.400630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.400630 (E_RNA) where: Base-Base interactions energy: -435.622 where: short stacking energy: -217.176 Base-Backbone interact. energy: -2.399 local terms energy: -218.379771 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -49.310 flat angles C4'-P-C4' energy: -44.669 flat angles P-C4'-P energy: -27.543 tors. eta vs tors. theta energy: -57.507 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: 7 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -641.199545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.199545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.199545 (E_RNA) where: Base-Base interactions energy: -420.153 where: short stacking energy: -193.977 Base-Backbone interact. energy: -0.552 local terms energy: -220.494817 where: bonds (distance) C4'-P energy: -38.591 bonds (distance) P-C4' energy: -45.888 flat angles C4'-P-C4' energy: -52.130 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -56.770 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: 6, replica: 1 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -527.079327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.079327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.079327 (E_RNA) where: Base-Base interactions energy: -328.277 where: short stacking energy: -170.544 Base-Backbone interact. energy: -1.323 local terms energy: -197.480083 where: bonds (distance) C4'-P energy: -36.338 bonds (distance) P-C4' energy: -37.661 flat angles C4'-P-C4' energy: -57.087 flat angles P-C4'-P energy: -30.443 tors. eta vs tors. theta energy: -35.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -399.211669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.211669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.211669 (E_RNA) where: Base-Base interactions energy: -215.168 where: short stacking energy: -123.705 Base-Backbone interact. energy: 2.412 local terms energy: -186.456180 where: bonds (distance) C4'-P energy: -40.752 bonds (distance) P-C4' energy: -49.299 flat angles C4'-P-C4' energy: -41.456 flat angles P-C4'-P energy: -29.831 tors. eta vs tors. theta energy: -25.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -312.928821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.928821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.928821 (E_RNA) where: Base-Base interactions energy: -156.721 where: short stacking energy: -93.232 Base-Backbone interact. energy: 0.481 local terms energy: -156.688684 where: bonds (distance) C4'-P energy: -38.594 bonds (distance) P-C4' energy: -39.964 flat angles C4'-P-C4' energy: -38.043 flat angles P-C4'-P energy: -30.932 tors. eta vs tors. theta energy: -9.155 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: 5 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -338.939986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.939986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.939986 (E_RNA) where: Base-Base interactions energy: -176.154 where: short stacking energy: -96.397 Base-Backbone interact. energy: -0.087 local terms energy: -162.698668 where: bonds (distance) C4'-P energy: -34.865 bonds (distance) P-C4' energy: -42.359 flat angles C4'-P-C4' energy: -42.676 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -19.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -224.259128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.259128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.259128 (E_RNA) where: Base-Base interactions energy: -80.046 where: short stacking energy: -70.983 Base-Backbone interact. energy: -0.633 local terms energy: -143.580379 where: bonds (distance) C4'-P energy: -33.801 bonds (distance) P-C4' energy: -45.222 flat angles C4'-P-C4' energy: -38.279 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -1.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -799.357602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.357602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.357602 (E_RNA) where: Base-Base interactions energy: -555.565 where: short stacking energy: -237.650 Base-Backbone interact. energy: -1.802 local terms energy: -241.990357 where: bonds (distance) C4'-P energy: -49.628 bonds (distance) P-C4' energy: -43.252 flat angles C4'-P-C4' energy: -47.659 flat angles P-C4'-P energy: -39.398 tors. eta vs tors. theta energy: -62.054 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: 3 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -747.320190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.320190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.320190 (E_RNA) where: Base-Base interactions energy: -501.744 where: short stacking energy: -225.558 Base-Backbone interact. energy: 0.060 local terms energy: -245.636140 where: bonds (distance) C4'-P energy: -42.357 bonds (distance) P-C4' energy: -54.085 flat angles C4'-P-C4' energy: -55.933 flat angles P-C4'-P energy: -32.249 tors. eta vs tors. theta energy: -61.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -718.639900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.639900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.639900 (E_RNA) where: Base-Base interactions energy: -465.505 where: short stacking energy: -215.407 Base-Backbone interact. energy: -0.655 local terms energy: -252.479762 where: bonds (distance) C4'-P energy: -52.071 bonds (distance) P-C4' energy: -47.841 flat angles C4'-P-C4' energy: -54.412 flat angles P-C4'-P energy: -38.911 tors. eta vs tors. theta energy: -59.245 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: 4, replica: 7 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -647.828996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.828996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.828996 (E_RNA) where: Base-Base interactions energy: -429.723 where: short stacking energy: -198.240 Base-Backbone interact. energy: 0.574 local terms energy: -218.680032 where: bonds (distance) C4'-P energy: -45.817 bonds (distance) P-C4' energy: -42.521 flat angles C4'-P-C4' energy: -48.116 flat angles P-C4'-P energy: -31.103 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: 8 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -644.774047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.774047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.774047 (E_RNA) where: Base-Base interactions energy: -413.546 where: short stacking energy: -220.453 Base-Backbone interact. energy: 1.921 local terms energy: -233.149241 where: bonds (distance) C4'-P energy: -51.556 bonds (distance) P-C4' energy: -40.716 flat angles C4'-P-C4' energy: -52.644 flat angles P-C4'-P energy: -32.999 tors. eta vs tors. theta energy: -55.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -484.269207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.269207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.269207 (E_RNA) where: Base-Base interactions energy: -289.882 where: short stacking energy: -142.456 Base-Backbone interact. energy: -1.071 local terms energy: -193.316361 where: bonds (distance) C4'-P energy: -41.024 bonds (distance) P-C4' energy: -48.854 flat angles C4'-P-C4' energy: -42.643 flat angles P-C4'-P energy: -32.284 tors. eta vs tors. theta energy: -28.513 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: 357 Temperature: 1.200000 Total energy: -378.560737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.560737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.560737 (E_RNA) where: Base-Base interactions energy: -199.186 where: short stacking energy: -100.052 Base-Backbone interact. energy: -1.443 local terms energy: -177.931572 where: bonds (distance) C4'-P energy: -33.867 bonds (distance) P-C4' energy: -44.140 flat angles C4'-P-C4' energy: -47.663 flat angles P-C4'-P energy: -33.770 tors. eta vs tors. theta energy: -18.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -357.114945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.114945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.114945 (E_RNA) where: Base-Base interactions energy: -201.685 where: short stacking energy: -114.294 Base-Backbone interact. energy: -0.383 local terms energy: -155.047795 where: bonds (distance) C4'-P energy: -33.153 bonds (distance) P-C4' energy: -38.943 flat angles C4'-P-C4' energy: -43.240 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -17.887 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: 9, replica: 9 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -274.850551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.850551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.850551 (E_RNA) where: Base-Base interactions energy: -131.509 where: short stacking energy: -78.890 Base-Backbone interact. energy: 2.523 local terms energy: -145.864983 where: bonds (distance) C4'-P energy: -50.840 bonds (distance) P-C4' energy: -49.521 flat angles C4'-P-C4' energy: -38.617 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: 10.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -225.553786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.553786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.553786 (E_RNA) where: Base-Base interactions energy: -107.487 where: short stacking energy: -86.412 Base-Backbone interact. energy: 4.141 local terms energy: -122.207724 where: bonds (distance) C4'-P energy: -35.455 bonds (distance) P-C4' energy: -33.788 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -11.834 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: 1, replica: 4 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -784.115392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.115392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.115392 (E_RNA) where: Base-Base interactions energy: -523.685 where: short stacking energy: -214.945 Base-Backbone interact. energy: -0.550 local terms energy: -259.879784 where: bonds (distance) C4'-P energy: -53.554 bonds (distance) P-C4' energy: -54.042 flat angles C4'-P-C4' energy: -46.442 flat angles P-C4'-P energy: -40.462 tors. eta vs tors. theta energy: -65.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -760.328448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.328448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.328448 (E_RNA) where: Base-Base interactions energy: -518.511 where: short stacking energy: -235.948 Base-Backbone interact. energy: 2.734 local terms energy: -244.551677 where: bonds (distance) C4'-P energy: -47.374 bonds (distance) P-C4' energy: -45.452 flat angles C4'-P-C4' energy: -56.153 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -69.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -721.018899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.018899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.018899 (E_RNA) where: Base-Base interactions energy: -483.609 where: short stacking energy: -234.439 Base-Backbone interact. energy: 0.294 local terms energy: -237.703743 where: bonds (distance) C4'-P energy: -44.532 bonds (distance) P-C4' energy: -44.127 flat angles C4'-P-C4' energy: -52.638 flat angles P-C4'-P energy: -29.468 tors. eta vs tors. theta energy: -66.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -670.008588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.008588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.008588 (E_RNA) where: Base-Base interactions energy: -439.748 where: short stacking energy: -205.801 Base-Backbone interact. energy: -0.210 local terms energy: -230.050719 where: bonds (distance) C4'-P energy: -42.878 bonds (distance) P-C4' energy: -46.357 flat angles C4'-P-C4' energy: -52.183 flat angles P-C4'-P energy: -30.250 tors. eta vs tors. theta energy: -58.383 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: 5, replica: 8 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -611.776210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.776210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.776210 (E_RNA) where: Base-Base interactions energy: -399.695 where: short stacking energy: -196.970 Base-Backbone interact. energy: -0.123 local terms energy: -211.959003 where: bonds (distance) C4'-P energy: -39.995 bonds (distance) P-C4' energy: -33.589 flat angles C4'-P-C4' energy: -52.945 flat angles P-C4'-P energy: -29.945 tors. eta vs tors. theta energy: -55.485 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: 1 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -498.468104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.468104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.468104 (E_RNA) where: Base-Base interactions energy: -293.087 where: short stacking energy: -152.090 Base-Backbone interact. energy: 0.213 local terms energy: -205.594462 where: bonds (distance) C4'-P energy: -38.042 bonds (distance) P-C4' energy: -52.452 flat angles C4'-P-C4' energy: -43.946 flat angles P-C4'-P energy: -34.132 tors. eta vs tors. theta energy: -37.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -368.978073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.978073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.978073 (E_RNA) where: Base-Base interactions energy: -189.843 where: short stacking energy: -101.079 Base-Backbone interact. energy: 0.363 local terms energy: -179.497849 where: bonds (distance) C4'-P energy: -53.848 bonds (distance) P-C4' energy: -45.825 flat angles C4'-P-C4' energy: -38.695 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -15.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -389.783542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.783542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.783542 (E_RNA) where: Base-Base interactions energy: -215.744 where: short stacking energy: -120.408 Base-Backbone interact. energy: -0.719 local terms energy: -173.320292 where: bonds (distance) C4'-P energy: -45.997 bonds (distance) P-C4' energy: -48.529 flat angles C4'-P-C4' energy: -44.476 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -15.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -308.958990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.958990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.958990 (E_RNA) where: Base-Base interactions energy: -145.706 where: short stacking energy: -99.548 Base-Backbone interact. energy: -0.240 local terms energy: -163.013140 where: bonds (distance) C4'-P energy: -42.061 bonds (distance) P-C4' energy: -50.392 flat angles C4'-P-C4' energy: -45.933 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: -11.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -211.835888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.835888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.835888 (E_RNA) where: Base-Base interactions energy: -65.691 where: short stacking energy: -63.989 Base-Backbone interact. energy: 2.441 local terms energy: -148.586365 where: bonds (distance) C4'-P energy: -50.755 bonds (distance) P-C4' energy: -45.137 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: 1.624 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: 4 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -792.635685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.635685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.635685 (E_RNA) where: Base-Base interactions energy: -542.147 where: short stacking energy: -240.022 Base-Backbone interact. energy: -1.529 local terms energy: -248.959937 where: bonds (distance) C4'-P energy: -45.467 bonds (distance) P-C4' energy: -45.534 flat angles C4'-P-C4' energy: -57.146 flat angles P-C4'-P energy: -35.641 tors. eta vs tors. theta energy: -65.173 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: 3 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -744.411792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.411792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.411792 (E_RNA) where: Base-Base interactions energy: -491.967 where: short stacking energy: -224.843 Base-Backbone interact. energy: -2.105 local terms energy: -250.339813 where: bonds (distance) C4'-P energy: -48.377 bonds (distance) P-C4' energy: -49.694 flat angles C4'-P-C4' energy: -53.330 flat angles P-C4'-P energy: -34.454 tors. eta vs tors. theta energy: -64.485 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: 3, replica: 10 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -705.047796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.047796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.047796 (E_RNA) where: Base-Base interactions energy: -468.265 where: short stacking energy: -217.419 Base-Backbone interact. energy: -0.187 local terms energy: -236.596340 where: bonds (distance) C4'-P energy: -43.584 bonds (distance) P-C4' energy: -47.074 flat angles C4'-P-C4' energy: -50.968 flat angles P-C4'-P energy: -32.747 tors. eta vs tors. theta energy: -62.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -669.180718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.180718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.180718 (E_RNA) where: Base-Base interactions energy: -426.192 where: short stacking energy: -221.936 Base-Backbone interact. energy: -0.081 local terms energy: -242.907882 where: bonds (distance) C4'-P energy: -46.717 bonds (distance) P-C4' energy: -49.632 flat angles C4'-P-C4' energy: -49.400 flat angles P-C4'-P energy: -31.518 tors. eta vs tors. theta energy: -65.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -626.497147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.497147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.497147 (E_RNA) where: Base-Base interactions energy: -384.106 where: short stacking energy: -209.109 Base-Backbone interact. energy: -1.318 local terms energy: -241.072490 where: bonds (distance) C4'-P energy: -48.815 bonds (distance) P-C4' energy: -50.656 flat angles C4'-P-C4' energy: -51.576 flat angles P-C4'-P energy: -34.951 tors. eta vs tors. theta energy: -55.075 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: 1 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -490.724262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.724262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.724262 (E_RNA) where: Base-Base interactions energy: -294.392 where: short stacking energy: -144.770 Base-Backbone interact. energy: 1.520 local terms energy: -197.851956 where: bonds (distance) C4'-P energy: -47.034 bonds (distance) P-C4' energy: -46.102 flat angles C4'-P-C4' energy: -53.306 flat angles P-C4'-P energy: -25.544 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: 2 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -382.697320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.697320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.697320 (E_RNA) where: Base-Base interactions energy: -206.669 where: short stacking energy: -99.224 Base-Backbone interact. energy: 1.129 local terms energy: -177.157221 where: bonds (distance) C4'-P energy: -44.100 bonds (distance) P-C4' energy: -42.649 flat angles C4'-P-C4' energy: -46.707 flat angles P-C4'-P energy: -28.366 tors. eta vs tors. theta energy: -15.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -401.801350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.801350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.801350 (E_RNA) where: Base-Base interactions energy: -217.632 where: short stacking energy: -112.675 Base-Backbone interact. energy: -0.942 local terms energy: -183.226768 where: bonds (distance) C4'-P energy: -49.561 bonds (distance) P-C4' energy: -44.454 flat angles C4'-P-C4' energy: -40.801 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -20.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -307.794184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.794184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.794184 (E_RNA) where: Base-Base interactions energy: -135.665 where: short stacking energy: -91.652 Base-Backbone interact. energy: 0.244 local terms energy: -172.373799 where: bonds (distance) C4'-P energy: -45.836 bonds (distance) P-C4' energy: -49.655 flat angles C4'-P-C4' energy: -42.890 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -10.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -187.410986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.410986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.410986 (E_RNA) where: Base-Base interactions energy: -62.075 where: short stacking energy: -39.434 Base-Backbone interact. energy: 0.210 local terms energy: -125.545587 where: bonds (distance) C4'-P energy: -38.764 bonds (distance) P-C4' energy: -40.687 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -27.407 tors. eta vs tors. theta energy: 14.324 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: 1, replica: 4 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -783.530115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.530115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.530115 (E_RNA) where: Base-Base interactions energy: -530.731 where: short stacking energy: -231.551 Base-Backbone interact. energy: -1.457 local terms energy: -251.342599 where: bonds (distance) C4'-P energy: -56.732 bonds (distance) P-C4' energy: -45.639 flat angles C4'-P-C4' energy: -54.636 flat angles P-C4'-P energy: -33.858 tors. eta vs tors. theta energy: -60.477 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: 3 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -728.089382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.089382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.089382 (E_RNA) where: Base-Base interactions energy: -491.696 where: short stacking energy: -219.506 Base-Backbone interact. energy: 1.802 local terms energy: -238.194934 where: bonds (distance) C4'-P energy: -50.383 bonds (distance) P-C4' energy: -46.868 flat angles C4'-P-C4' energy: -49.651 flat angles P-C4'-P energy: -33.028 tors. eta vs tors. theta energy: -58.265 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: 7 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -653.436752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.436752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.436752 (E_RNA) where: Base-Base interactions energy: -442.874 where: short stacking energy: -211.850 Base-Backbone interact. energy: 0.401 local terms energy: -210.963725 where: bonds (distance) C4'-P energy: -38.987 bonds (distance) P-C4' energy: -44.097 flat angles C4'-P-C4' energy: -50.628 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -53.248 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: 10 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -670.616113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.616113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.616113 (E_RNA) where: Base-Base interactions energy: -444.779 where: short stacking energy: -217.971 Base-Backbone interact. energy: -0.150 local terms energy: -225.686317 where: bonds (distance) C4'-P energy: -50.678 bonds (distance) P-C4' energy: -38.132 flat angles C4'-P-C4' energy: -42.195 flat angles P-C4'-P energy: -39.216 tors. eta vs tors. theta energy: -55.465 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: 5, replica: 8 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -631.176396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.176396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.176396 (E_RNA) where: Base-Base interactions energy: -404.815 where: short stacking energy: -192.806 Base-Backbone interact. energy: -0.751 local terms energy: -225.610635 where: bonds (distance) C4'-P energy: -51.323 bonds (distance) P-C4' energy: -49.576 flat angles C4'-P-C4' energy: -47.111 flat angles P-C4'-P energy: -28.216 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: 6, replica: 1 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -519.834149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.834149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.834149 (E_RNA) where: Base-Base interactions energy: -316.691 where: short stacking energy: -159.545 Base-Backbone interact. energy: -1.647 local terms energy: -201.496129 where: bonds (distance) C4'-P energy: -41.695 bonds (distance) P-C4' energy: -47.851 flat angles C4'-P-C4' energy: -42.017 flat angles P-C4'-P energy: -32.296 tors. eta vs tors. theta energy: -37.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -471.854913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.854913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.854913 (E_RNA) where: Base-Base interactions energy: -295.395 where: short stacking energy: -132.879 Base-Backbone interact. energy: 0.691 local terms energy: -177.151548 where: bonds (distance) C4'-P energy: -41.139 bonds (distance) P-C4' energy: -44.195 flat angles C4'-P-C4' energy: -37.543 flat angles P-C4'-P energy: -21.616 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: 8, replica: 2 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -401.167760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.167760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.167760 (E_RNA) where: Base-Base interactions energy: -232.609 where: short stacking energy: -127.584 Base-Backbone interact. energy: -0.543 local terms energy: -168.016192 where: bonds (distance) C4'-P energy: -52.839 bonds (distance) P-C4' energy: -39.452 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -23.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -290.133634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.133634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.133634 (E_RNA) where: Base-Base interactions energy: -139.222 where: short stacking energy: -81.736 Base-Backbone interact. energy: 0.928 local terms energy: -151.839662 where: bonds (distance) C4'-P energy: -42.937 bonds (distance) P-C4' energy: -48.604 flat angles C4'-P-C4' energy: -37.507 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -4.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -205.904062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.904062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.904062 (E_RNA) where: Base-Base interactions energy: -81.222 where: short stacking energy: -68.389 Base-Backbone interact. energy: -1.179 local terms energy: -123.503778 where: bonds (distance) C4'-P energy: -42.310 bonds (distance) P-C4' energy: -34.611 flat angles C4'-P-C4' energy: -38.099 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: 9.229 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: 361 Temperature: 0.900000 Total energy: -803.377101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.377101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.377101 (E_RNA) where: Base-Base interactions energy: -545.345 where: short stacking energy: -239.901 Base-Backbone interact. energy: -2.252 local terms energy: -255.779431 where: bonds (distance) C4'-P energy: -43.412 bonds (distance) P-C4' energy: -55.882 flat angles C4'-P-C4' energy: -53.843 flat angles P-C4'-P energy: -42.351 tors. eta vs tors. theta energy: -60.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -726.505137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.505137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.505137 (E_RNA) where: Base-Base interactions energy: -486.560 where: short stacking energy: -215.327 Base-Backbone interact. energy: -1.268 local terms energy: -238.677109 where: bonds (distance) C4'-P energy: -43.438 bonds (distance) P-C4' energy: -50.713 flat angles C4'-P-C4' energy: -54.076 flat angles P-C4'-P energy: -33.205 tors. eta vs tors. theta energy: -57.245 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: 7 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -691.651807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.651807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.651807 (E_RNA) where: Base-Base interactions energy: -444.908 where: short stacking energy: -224.742 Base-Backbone interact. energy: 0.424 local terms energy: -247.167075 where: bonds (distance) C4'-P energy: -51.161 bonds (distance) P-C4' energy: -45.686 flat angles C4'-P-C4' energy: -45.735 flat angles P-C4'-P energy: -36.339 tors. eta vs tors. theta energy: -68.246 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: 10 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -680.537783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.537783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.537783 (E_RNA) where: Base-Base interactions energy: -442.433 where: short stacking energy: -211.646 Base-Backbone interact. energy: -0.354 local terms energy: -237.751014 where: bonds (distance) C4'-P energy: -48.348 bonds (distance) P-C4' energy: -44.645 flat angles C4'-P-C4' energy: -44.854 flat angles P-C4'-P energy: -35.370 tors. eta vs tors. theta energy: -64.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -616.666144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.666144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.666144 (E_RNA) where: Base-Base interactions energy: -404.358 where: short stacking energy: -190.452 Base-Backbone interact. energy: 0.297 local terms energy: -212.604918 where: bonds (distance) C4'-P energy: -43.894 bonds (distance) P-C4' energy: -43.225 flat angles C4'-P-C4' energy: -47.262 flat angles P-C4'-P energy: -29.865 tors. eta vs tors. theta energy: -48.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -520.501948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.501948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.501948 (E_RNA) where: Base-Base interactions energy: -302.569 where: short stacking energy: -161.960 Base-Backbone interact. energy: -2.071 local terms energy: -215.861614 where: bonds (distance) C4'-P energy: -52.755 bonds (distance) P-C4' energy: -44.903 flat angles C4'-P-C4' energy: -48.558 flat angles P-C4'-P energy: -28.776 tors. eta vs tors. theta energy: -40.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -429.981064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.981064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.981064 (E_RNA) where: Base-Base interactions energy: -265.620 where: short stacking energy: -142.830 Base-Backbone interact. energy: -0.209 local terms energy: -164.151744 where: bonds (distance) C4'-P energy: -45.885 bonds (distance) P-C4' energy: -40.894 flat angles C4'-P-C4' energy: -40.860 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -18.195 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: 8, replica: 2 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -376.151680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.151680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.151680 (E_RNA) where: Base-Base interactions energy: -191.608 where: short stacking energy: -104.599 Base-Backbone interact. energy: -1.033 local terms energy: -183.511128 where: bonds (distance) C4'-P energy: -46.581 bonds (distance) P-C4' energy: -42.335 flat angles C4'-P-C4' energy: -52.649 flat angles P-C4'-P energy: -33.381 tors. eta vs tors. theta energy: -8.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -290.953639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.953639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.953639 (E_RNA) where: Base-Base interactions energy: -151.339 where: short stacking energy: -94.111 Base-Backbone interact. energy: -0.232 local terms energy: -139.382237 where: bonds (distance) C4'-P energy: -45.429 bonds (distance) P-C4' energy: -38.560 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -28.223 tors. eta vs tors. theta energy: -0.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -205.801496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.801496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.801496 (E_RNA) where: Base-Base interactions energy: -63.260 where: short stacking energy: -51.368 Base-Backbone interact. energy: -1.689 local terms energy: -140.853223 where: bonds (distance) C4'-P energy: -36.862 bonds (distance) P-C4' energy: -46.934 flat angles C4'-P-C4' energy: -39.032 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: 5.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -791.008251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.008251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.008251 (E_RNA) where: Base-Base interactions energy: -536.444 where: short stacking energy: -238.328 Base-Backbone interact. energy: -0.420 local terms energy: -254.143899 where: bonds (distance) C4'-P energy: -45.819 bonds (distance) P-C4' energy: -43.103 flat angles C4'-P-C4' energy: -62.116 flat angles P-C4'-P energy: -35.064 tors. eta vs tors. theta energy: -68.042 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: 3 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -752.193907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.193907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.193907 (E_RNA) where: Base-Base interactions energy: -517.587 where: short stacking energy: -231.960 Base-Backbone interact. energy: -1.908 local terms energy: -232.698887 where: bonds (distance) C4'-P energy: -41.633 bonds (distance) P-C4' energy: -51.903 flat angles C4'-P-C4' energy: -46.477 flat angles P-C4'-P energy: -30.580 tors. eta vs tors. theta energy: -62.106 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: 7 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -701.763546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.763546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.763546 (E_RNA) where: Base-Base interactions energy: -444.991 where: short stacking energy: -208.089 Base-Backbone interact. energy: -0.089 local terms energy: -256.683656 where: bonds (distance) C4'-P energy: -45.536 bonds (distance) P-C4' energy: -54.881 flat angles C4'-P-C4' energy: -55.074 flat angles P-C4'-P energy: -37.505 tors. eta vs tors. theta energy: -63.688 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: 10 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -650.816351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.816351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.816351 (E_RNA) where: Base-Base interactions energy: -415.760 where: short stacking energy: -201.253 Base-Backbone interact. energy: -0.317 local terms energy: -234.739552 where: bonds (distance) C4'-P energy: -47.873 bonds (distance) P-C4' energy: -42.797 flat angles C4'-P-C4' energy: -55.347 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -61.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -632.407160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.407160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.407160 (E_RNA) where: Base-Base interactions energy: -416.742 where: short stacking energy: -207.183 Base-Backbone interact. energy: -0.500 local terms energy: -215.164914 where: bonds (distance) C4'-P energy: -39.220 bonds (distance) P-C4' energy: -40.637 flat angles C4'-P-C4' energy: -48.721 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -60.619 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: 1 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -501.178666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.178666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.178666 (E_RNA) where: Base-Base interactions energy: -292.437 where: short stacking energy: -140.388 Base-Backbone interact. energy: -1.725 local terms energy: -207.016672 where: bonds (distance) C4'-P energy: -47.056 bonds (distance) P-C4' energy: -41.501 flat angles C4'-P-C4' energy: -43.942 flat angles P-C4'-P energy: -38.312 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: 7, replica: 5 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -453.409652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.409652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.409652 (E_RNA) where: Base-Base interactions energy: -265.611 where: short stacking energy: -150.777 Base-Backbone interact. energy: -0.456 local terms energy: -187.342806 where: bonds (distance) C4'-P energy: -44.938 bonds (distance) P-C4' energy: -48.836 flat angles C4'-P-C4' energy: -35.596 flat angles P-C4'-P energy: -30.182 tors. eta vs tors. theta energy: -27.791 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: 2 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -365.953680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.953680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.953680 (E_RNA) where: Base-Base interactions energy: -206.379 where: short stacking energy: -100.571 Base-Backbone interact. energy: 0.671 local terms energy: -160.245569 where: bonds (distance) C4'-P energy: -41.003 bonds (distance) P-C4' energy: -39.404 flat angles C4'-P-C4' energy: -37.320 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -17.147 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: 9 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -293.899767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.899767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.899767 (E_RNA) where: Base-Base interactions energy: -138.045 where: short stacking energy: -89.753 Base-Backbone interact. energy: -0.554 local terms energy: -155.300256 where: bonds (distance) C4'-P energy: -38.624 bonds (distance) P-C4' energy: -43.892 flat angles C4'-P-C4' energy: -40.089 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -7.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -220.124902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.124902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.124902 (E_RNA) where: Base-Base interactions energy: -79.059 where: short stacking energy: -60.105 Base-Backbone interact. energy: -0.814 local terms energy: -140.251842 where: bonds (distance) C4'-P energy: -51.247 bonds (distance) P-C4' energy: -45.301 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -13.461 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: 4 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -787.379839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.379839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.379839 (E_RNA) where: Base-Base interactions energy: -545.750 where: short stacking energy: -242.504 Base-Backbone interact. energy: -0.814 local terms energy: -240.815882 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -45.626 flat angles C4'-P-C4' energy: -56.010 flat angles P-C4'-P energy: -32.062 tors. eta vs tors. theta energy: -66.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -727.538304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.538304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.538304 (E_RNA) where: Base-Base interactions energy: -479.442 where: short stacking energy: -222.107 Base-Backbone interact. energy: 0.695 local terms energy: -248.791835 where: bonds (distance) C4'-P energy: -45.016 bonds (distance) P-C4' energy: -55.740 flat angles C4'-P-C4' energy: -56.248 flat angles P-C4'-P energy: -30.771 tors. eta vs tors. theta energy: -61.017 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: 3 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -700.794262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.794262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.794262 (E_RNA) where: Base-Base interactions energy: -477.259 where: short stacking energy: -211.582 Base-Backbone interact. energy: -0.440 local terms energy: -223.095267 where: bonds (distance) C4'-P energy: -49.280 bonds (distance) P-C4' energy: -47.643 flat angles C4'-P-C4' energy: -51.347 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -51.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -691.608739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.608739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.608739 (E_RNA) where: Base-Base interactions energy: -448.770 where: short stacking energy: -221.947 Base-Backbone interact. energy: -0.397 local terms energy: -242.440947 where: bonds (distance) C4'-P energy: -46.496 bonds (distance) P-C4' energy: -47.932 flat angles C4'-P-C4' energy: -50.551 flat angles P-C4'-P energy: -37.069 tors. eta vs tors. theta energy: -60.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -640.730592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.730592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.730592 (E_RNA) where: Base-Base interactions energy: -414.204 where: short stacking energy: -180.551 Base-Backbone interact. energy: -0.344 local terms energy: -226.183259 where: bonds (distance) C4'-P energy: -47.577 bonds (distance) P-C4' energy: -44.502 flat angles C4'-P-C4' energy: -46.845 flat angles P-C4'-P energy: -37.120 tors. eta vs tors. theta energy: -50.140 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: 1 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -497.471114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.471114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.471114 (E_RNA) where: Base-Base interactions energy: -325.271 where: short stacking energy: -167.709 Base-Backbone interact. energy: -0.706 local terms energy: -171.494011 where: bonds (distance) C4'-P energy: -40.019 bonds (distance) P-C4' energy: -44.499 flat angles C4'-P-C4' energy: -40.484 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -26.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -444.383752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.383752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.383752 (E_RNA) where: Base-Base interactions energy: -259.835 where: short stacking energy: -141.872 Base-Backbone interact. energy: -0.782 local terms energy: -183.766681 where: bonds (distance) C4'-P energy: -52.033 bonds (distance) P-C4' energy: -37.947 flat angles C4'-P-C4' energy: -46.607 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -29.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -338.817306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.817306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.817306 (E_RNA) where: Base-Base interactions energy: -162.806 where: short stacking energy: -94.978 Base-Backbone interact. energy: 0.067 local terms energy: -176.078276 where: bonds (distance) C4'-P energy: -39.793 bonds (distance) P-C4' energy: -52.787 flat angles C4'-P-C4' energy: -44.975 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -11.465 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: 9 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -272.628211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.628211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.628211 (E_RNA) where: Base-Base interactions energy: -143.153 where: short stacking energy: -82.219 Base-Backbone interact. energy: 0.262 local terms energy: -129.737155 where: bonds (distance) C4'-P energy: -37.956 bonds (distance) P-C4' energy: -37.120 flat angles C4'-P-C4' energy: -35.364 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: 4.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -222.818141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.818141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.818141 (E_RNA) where: Base-Base interactions energy: -84.050 where: short stacking energy: -62.053 Base-Backbone interact. energy: 2.787 local terms energy: -141.554393 where: bonds (distance) C4'-P energy: -45.166 bonds (distance) P-C4' energy: -45.599 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -30.542 tors. eta vs tors. theta energy: 14.007 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: 1, replica: 4 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -782.175279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.175279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.175279 (E_RNA) where: Base-Base interactions energy: -534.923 where: short stacking energy: -228.888 Base-Backbone interact. energy: -0.892 local terms energy: -246.360195 where: bonds (distance) C4'-P energy: -47.353 bonds (distance) P-C4' energy: -52.093 flat angles C4'-P-C4' energy: -55.740 flat angles P-C4'-P energy: -30.787 tors. eta vs tors. theta energy: -60.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -724.050834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.050834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.050834 (E_RNA) where: Base-Base interactions energy: -479.594 where: short stacking energy: -230.008 Base-Backbone interact. energy: -0.338 local terms energy: -244.119272 where: bonds (distance) C4'-P energy: -39.204 bonds (distance) P-C4' energy: -52.941 flat angles C4'-P-C4' energy: -53.267 flat angles P-C4'-P energy: -30.277 tors. eta vs tors. theta energy: -68.430 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: 8 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -699.320919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.320919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.320919 (E_RNA) where: Base-Base interactions energy: -471.412 where: short stacking energy: -224.137 Base-Backbone interact. energy: -0.528 local terms energy: -227.380796 where: bonds (distance) C4'-P energy: -31.427 bonds (distance) P-C4' energy: -48.863 flat angles C4'-P-C4' energy: -46.984 flat angles P-C4'-P energy: -34.637 tors. eta vs tors. theta energy: -65.470 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: 3 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -691.437658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.437658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.437658 (E_RNA) where: Base-Base interactions energy: -460.120 where: short stacking energy: -205.184 Base-Backbone interact. energy: -1.608 local terms energy: -229.709739 where: bonds (distance) C4'-P energy: -45.679 bonds (distance) P-C4' energy: -52.241 flat angles C4'-P-C4' energy: -49.182 flat angles P-C4'-P energy: -31.836 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: 5, replica: 10 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -626.577783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.577783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.577783 (E_RNA) where: Base-Base interactions energy: -397.751 where: short stacking energy: -203.805 Base-Backbone interact. energy: -0.567 local terms energy: -228.260170 where: bonds (distance) C4'-P energy: -44.602 bonds (distance) P-C4' energy: -41.744 flat angles C4'-P-C4' energy: -46.575 flat angles P-C4'-P energy: -37.039 tors. eta vs tors. theta energy: -58.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -479.171707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.171707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.171707 (E_RNA) where: Base-Base interactions energy: -282.971 where: short stacking energy: -135.740 Base-Backbone interact. energy: -0.489 local terms energy: -195.712298 where: bonds (distance) C4'-P energy: -41.767 bonds (distance) P-C4' energy: -57.429 flat angles C4'-P-C4' energy: -45.710 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -25.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -325.128726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.128726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.128726 (E_RNA) where: Base-Base interactions energy: -169.864 where: short stacking energy: -100.051 Base-Backbone interact. energy: -0.107 local terms energy: -155.157691 where: bonds (distance) C4'-P energy: -46.719 bonds (distance) P-C4' energy: -37.002 flat angles C4'-P-C4' energy: -36.681 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -16.828 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: 5 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -387.391275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.391275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.391275 (E_RNA) where: Base-Base interactions energy: -224.524 where: short stacking energy: -129.838 Base-Backbone interact. energy: -0.220 local terms energy: -162.647668 where: bonds (distance) C4'-P energy: -39.088 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -39.187 flat angles P-C4'-P energy: -35.053 tors. eta vs tors. theta energy: -17.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -290.611173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.611173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.611173 (E_RNA) where: Base-Base interactions energy: -127.278 where: short stacking energy: -72.300 Base-Backbone interact. energy: -1.277 local terms energy: -162.056098 where: bonds (distance) C4'-P energy: -35.722 bonds (distance) P-C4' energy: -51.896 flat angles C4'-P-C4' energy: -40.962 flat angles P-C4'-P energy: -27.956 tors. eta vs tors. theta energy: -5.520 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: 10, replica: 6 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -224.483970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.483970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.483970 (E_RNA) where: Base-Base interactions energy: -83.957 where: short stacking energy: -82.811 Base-Backbone interact. energy: 2.094 local terms energy: -142.621649 where: bonds (distance) C4'-P energy: -38.326 bonds (distance) P-C4' energy: -45.441 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -7.884 tors. eta vs tors. theta energy: -16.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -801.597460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.597460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.597460 (E_RNA) where: Base-Base interactions energy: -561.414 where: short stacking energy: -245.352 Base-Backbone interact. energy: 0.515 local terms energy: -240.698663 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -47.395 flat angles C4'-P-C4' energy: -57.218 flat angles P-C4'-P energy: -34.663 tors. eta vs tors. theta energy: -61.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -713.339517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.339517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.339517 (E_RNA) where: Base-Base interactions energy: -457.875 where: short stacking energy: -211.044 Base-Backbone interact. energy: -0.142 local terms energy: -255.322821 where: bonds (distance) C4'-P energy: -48.439 bonds (distance) P-C4' energy: -52.449 flat angles C4'-P-C4' energy: -56.066 flat angles P-C4'-P energy: -37.423 tors. eta vs tors. theta energy: -60.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -690.180686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.180686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.180686 (E_RNA) where: Base-Base interactions energy: -437.244 where: short stacking energy: -216.223 Base-Backbone interact. energy: 0.171 local terms energy: -253.107906 where: bonds (distance) C4'-P energy: -53.614 bonds (distance) P-C4' energy: -47.904 flat angles C4'-P-C4' energy: -51.978 flat angles P-C4'-P energy: -33.806 tors. eta vs tors. theta energy: -65.807 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: 4, replica: 3 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -707.011506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.011506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.011506 (E_RNA) where: Base-Base interactions energy: -470.903 where: short stacking energy: -204.765 Base-Backbone interact. energy: -0.262 local terms energy: -235.846409 where: bonds (distance) C4'-P energy: -53.304 bonds (distance) P-C4' energy: -47.461 flat angles C4'-P-C4' energy: -53.084 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -57.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -647.049878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.049878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.049878 (E_RNA) where: Base-Base interactions energy: -419.660 where: short stacking energy: -186.651 Base-Backbone interact. energy: -1.290 local terms energy: -226.100157 where: bonds (distance) C4'-P energy: -50.909 bonds (distance) P-C4' energy: -44.167 flat angles C4'-P-C4' energy: -50.605 flat angles P-C4'-P energy: -27.989 tors. eta vs tors. theta energy: -52.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -575.915249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.915249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.915249 (E_RNA) where: Base-Base interactions energy: -376.547 where: short stacking energy: -198.986 Base-Backbone interact. energy: -1.379 local terms energy: -197.989640 where: bonds (distance) C4'-P energy: -36.258 bonds (distance) P-C4' energy: -39.127 flat angles C4'-P-C4' energy: -37.380 flat angles P-C4'-P energy: -38.572 tors. eta vs tors. theta energy: -46.653 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: 2 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -325.282889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.282889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.282889 (E_RNA) where: Base-Base interactions energy: -151.715 where: short stacking energy: -102.466 Base-Backbone interact. energy: -0.484 local terms energy: -173.083826 where: bonds (distance) C4'-P energy: -47.535 bonds (distance) P-C4' energy: -36.605 flat angles C4'-P-C4' energy: -50.263 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -23.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -392.069466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.069466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.069466 (E_RNA) where: Base-Base interactions energy: -208.107 where: short stacking energy: -116.188 Base-Backbone interact. energy: -0.419 local terms energy: -183.543221 where: bonds (distance) C4'-P energy: -35.961 bonds (distance) P-C4' energy: -41.315 flat angles C4'-P-C4' energy: -47.529 flat angles P-C4'-P energy: -32.304 tors. eta vs tors. theta energy: -26.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -292.926063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.926063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.926063 (E_RNA) where: Base-Base interactions energy: -144.839 where: short stacking energy: -96.651 Base-Backbone interact. energy: -0.947 local terms energy: -147.139983 where: bonds (distance) C4'-P energy: -38.529 bonds (distance) P-C4' energy: -43.276 flat angles C4'-P-C4' energy: -35.322 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -6.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -227.160788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.160788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.160788 (E_RNA) where: Base-Base interactions energy: -73.718 where: short stacking energy: -59.234 Base-Backbone interact. energy: 0.224 local terms energy: -153.666677 where: bonds (distance) C4'-P energy: -47.480 bonds (distance) P-C4' energy: -41.666 flat angles C4'-P-C4' energy: -40.759 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: 3.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -786.736132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.736132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.736132 (E_RNA) where: Base-Base interactions energy: -543.591 where: short stacking energy: -243.010 Base-Backbone interact. energy: 1.512 local terms energy: -244.656924 where: bonds (distance) C4'-P energy: -39.027 bonds (distance) P-C4' energy: -43.928 flat angles C4'-P-C4' energy: -58.840 flat angles P-C4'-P energy: -41.704 tors. eta vs tors. theta energy: -61.158 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: 7 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -712.756936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.756936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.756936 (E_RNA) where: Base-Base interactions energy: -457.702 where: short stacking energy: -226.821 Base-Backbone interact. energy: -2.001 local terms energy: -253.053630 where: bonds (distance) C4'-P energy: -49.696 bonds (distance) P-C4' energy: -53.806 flat angles C4'-P-C4' energy: -52.099 flat angles P-C4'-P energy: -36.166 tors. eta vs tors. theta energy: -61.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -744.946258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.946258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.946258 (E_RNA) where: Base-Base interactions energy: -492.199 where: short stacking energy: -225.481 Base-Backbone interact. energy: -1.647 local terms energy: -251.099983 where: bonds (distance) C4'-P energy: -49.636 bonds (distance) P-C4' energy: -52.878 flat angles C4'-P-C4' energy: -54.866 flat angles P-C4'-P energy: -30.839 tors. eta vs tors. theta energy: -62.880 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: 4, replica: 8 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -660.765480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.765480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.765480 (E_RNA) where: Base-Base interactions energy: -430.679 where: short stacking energy: -214.315 Base-Backbone interact. energy: -0.540 local terms energy: -229.546410 where: bonds (distance) C4'-P energy: -41.663 bonds (distance) P-C4' energy: -47.878 flat angles C4'-P-C4' energy: -45.628 flat angles P-C4'-P energy: -32.405 tors. eta vs tors. theta energy: -61.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -630.187730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.187730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.187730 (E_RNA) where: Base-Base interactions energy: -402.564 where: short stacking energy: -180.522 Base-Backbone interact. energy: -0.936 local terms energy: -226.687787 where: bonds (distance) C4'-P energy: -49.740 bonds (distance) P-C4' energy: -45.366 flat angles C4'-P-C4' energy: -50.095 flat angles P-C4'-P energy: -29.809 tors. eta vs tors. theta energy: -51.679 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: 6, replica: 1 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -552.657683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.657683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.657683 (E_RNA) where: Base-Base interactions energy: -351.038 where: short stacking energy: -166.242 Base-Backbone interact. energy: -1.369 local terms energy: -200.251131 where: bonds (distance) C4'-P energy: -37.713 bonds (distance) P-C4' energy: -45.469 flat angles C4'-P-C4' energy: -47.065 flat angles P-C4'-P energy: -36.216 tors. eta vs tors. theta energy: -33.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -400.164835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.164835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.164835 (E_RNA) where: Base-Base interactions energy: -215.764 where: short stacking energy: -115.628 Base-Backbone interact. energy: -1.079 local terms energy: -183.321855 where: bonds (distance) C4'-P energy: -42.366 bonds (distance) P-C4' energy: -38.932 flat angles C4'-P-C4' energy: -47.211 flat angles P-C4'-P energy: -32.755 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: 2 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -309.076461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.076461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.076461 (E_RNA) where: Base-Base interactions energy: -158.161 where: short stacking energy: -108.166 Base-Backbone interact. energy: -2.529 local terms energy: -148.386805 where: bonds (distance) C4'-P energy: -48.999 bonds (distance) P-C4' energy: -33.786 flat angles C4'-P-C4' energy: -35.747 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -13.925 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: 9 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -298.066543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.066543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.066543 (E_RNA) where: Base-Base interactions energy: -144.889 where: short stacking energy: -87.481 Base-Backbone interact. energy: -1.428 local terms energy: -151.749726 where: bonds (distance) C4'-P energy: -42.528 bonds (distance) P-C4' energy: -54.186 flat angles C4'-P-C4' energy: -37.607 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: 1.499 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: 366 Temperature: 1.350000 Total energy: -216.780570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.780570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.780570 (E_RNA) where: Base-Base interactions energy: -77.998 where: short stacking energy: -66.206 Base-Backbone interact. energy: -1.106 local terms energy: -137.676302 where: bonds (distance) C4'-P energy: -38.555 bonds (distance) P-C4' energy: -39.802 flat angles C4'-P-C4' energy: -37.569 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -5.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -787.380608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.380608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.380608 (E_RNA) where: Base-Base interactions energy: -535.491 where: short stacking energy: -223.239 Base-Backbone interact. energy: -0.934 local terms energy: -250.956413 where: bonds (distance) C4'-P energy: -57.761 bonds (distance) P-C4' energy: -45.928 flat angles C4'-P-C4' energy: -51.859 flat angles P-C4'-P energy: -38.743 tors. eta vs tors. theta energy: -56.665 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: 3 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -757.266582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.266582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.266582 (E_RNA) where: Base-Base interactions energy: -522.760 where: short stacking energy: -218.815 Base-Backbone interact. energy: 1.951 local terms energy: -236.457576 where: bonds (distance) C4'-P energy: -43.799 bonds (distance) P-C4' energy: -52.809 flat angles C4'-P-C4' energy: -50.387 flat angles P-C4'-P energy: -31.760 tors. eta vs tors. theta energy: -57.703 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: 3, replica: 7 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -723.329602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.329602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.329602 (E_RNA) where: Base-Base interactions energy: -473.587 where: short stacking energy: -225.349 Base-Backbone interact. energy: 0.657 local terms energy: -250.399845 where: bonds (distance) C4'-P energy: -45.509 bonds (distance) P-C4' energy: -54.256 flat angles C4'-P-C4' energy: -46.066 flat angles P-C4'-P energy: -35.861 tors. eta vs tors. theta energy: -68.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -668.732394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.732394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.732394 (E_RNA) where: Base-Base interactions energy: -411.970 where: short stacking energy: -208.161 Base-Backbone interact. energy: -0.101 local terms energy: -256.661587 where: bonds (distance) C4'-P energy: -46.526 bonds (distance) P-C4' energy: -53.269 flat angles C4'-P-C4' energy: -51.055 flat angles P-C4'-P energy: -38.688 tors. eta vs tors. theta energy: -67.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -627.896907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.896907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.896907 (E_RNA) where: Base-Base interactions energy: -407.544 where: short stacking energy: -190.152 Base-Backbone interact. energy: -0.121 local terms energy: -220.231780 where: bonds (distance) C4'-P energy: -41.508 bonds (distance) P-C4' energy: -43.699 flat angles C4'-P-C4' energy: -39.934 flat angles P-C4'-P energy: -38.781 tors. eta vs tors. theta energy: -56.310 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: 367 Temperature: 1.150000 Total energy: -539.889896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.889896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.889896 (E_RNA) where: Base-Base interactions energy: -345.924 where: short stacking energy: -166.419 Base-Backbone interact. energy: 0.209 local terms energy: -194.174965 where: bonds (distance) C4'-P energy: -46.145 bonds (distance) P-C4' energy: -48.134 flat angles C4'-P-C4' energy: -43.807 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -33.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -381.062759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.062759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.062759 (E_RNA) where: Base-Base interactions energy: -226.786 where: short stacking energy: -131.838 Base-Backbone interact. energy: -1.365 local terms energy: -152.912383 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -49.172 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -16.181 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: 9 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -309.057477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.057477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.057477 (E_RNA) where: Base-Base interactions energy: -141.987 where: short stacking energy: -98.123 Base-Backbone interact. energy: 1.234 local terms energy: -168.303610 where: bonds (distance) C4'-P energy: -40.841 bonds (distance) P-C4' energy: -49.804 flat angles C4'-P-C4' energy: -44.616 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -10.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -302.204745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.204745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.204745 (E_RNA) where: Base-Base interactions energy: -139.735 where: short stacking energy: -97.275 Base-Backbone interact. energy: -1.350 local terms energy: -161.120183 where: bonds (distance) C4'-P energy: -44.630 bonds (distance) P-C4' energy: -48.626 flat angles C4'-P-C4' energy: -37.149 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -5.572 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: 6 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -211.190103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.190103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.190103 (E_RNA) where: Base-Base interactions energy: -80.005 where: short stacking energy: -61.716 Base-Backbone interact. energy: 1.281 local terms energy: -132.465679 where: bonds (distance) C4'-P energy: -44.257 bonds (distance) P-C4' energy: -36.418 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: 2.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -801.332335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.332335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.332335 (E_RNA) where: Base-Base interactions energy: -560.955 where: short stacking energy: -229.565 Base-Backbone interact. energy: 0.297 local terms energy: -240.674394 where: bonds (distance) C4'-P energy: -42.508 bonds (distance) P-C4' energy: -51.226 flat angles C4'-P-C4' energy: -56.887 flat angles P-C4'-P energy: -32.401 tors. eta vs tors. theta energy: -57.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -773.154833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.154833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.154833 (E_RNA) where: Base-Base interactions energy: -528.909 where: short stacking energy: -225.025 Base-Backbone interact. energy: -1.051 local terms energy: -243.194438 where: bonds (distance) C4'-P energy: -44.451 bonds (distance) P-C4' energy: -52.279 flat angles C4'-P-C4' energy: -51.963 flat angles P-C4'-P energy: -33.750 tors. eta vs tors. theta energy: -60.752 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: 7 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -712.625152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.625152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.625152 (E_RNA) where: Base-Base interactions energy: -469.685 where: short stacking energy: -228.213 Base-Backbone interact. energy: -0.822 local terms energy: -242.117943 where: bonds (distance) C4'-P energy: -38.328 bonds (distance) P-C4' energy: -43.282 flat angles C4'-P-C4' energy: -54.370 flat angles P-C4'-P energy: -37.692 tors. eta vs tors. theta energy: -68.446 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: 8 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -647.446484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.446484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.446484 (E_RNA) where: Base-Base interactions energy: -409.417 where: short stacking energy: -206.925 Base-Backbone interact. energy: -0.191 local terms energy: -237.838178 where: bonds (distance) C4'-P energy: -48.343 bonds (distance) P-C4' energy: -39.526 flat angles C4'-P-C4' energy: -58.772 flat angles P-C4'-P energy: -35.640 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: 5, replica: 10 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -644.225499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.225499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.225499 (E_RNA) where: Base-Base interactions energy: -428.150 where: short stacking energy: -194.808 Base-Backbone interact. energy: 0.221 local terms energy: -216.296145 where: bonds (distance) C4'-P energy: -41.857 bonds (distance) P-C4' energy: -42.638 flat angles C4'-P-C4' energy: -51.432 flat angles P-C4'-P energy: -32.954 tors. eta vs tors. theta energy: -47.415 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: 6, replica: 1 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -579.938308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.938308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.938308 (E_RNA) where: Base-Base interactions energy: -356.363 where: short stacking energy: -174.374 Base-Backbone interact. energy: -0.224 local terms energy: -223.352000 where: bonds (distance) C4'-P energy: -44.837 bonds (distance) P-C4' energy: -55.289 flat angles C4'-P-C4' energy: -42.482 flat angles P-C4'-P energy: -38.643 tors. eta vs tors. theta energy: -42.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -380.398949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.398949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.398949 (E_RNA) where: Base-Base interactions energy: -210.264 where: short stacking energy: -108.577 Base-Backbone interact. energy: -0.348 local terms energy: -169.786739 where: bonds (distance) C4'-P energy: -37.153 bonds (distance) P-C4' energy: -46.288 flat angles C4'-P-C4' energy: -42.479 flat angles P-C4'-P energy: -31.761 tors. eta vs tors. theta energy: -12.106 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: 9 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -297.665256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.665256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.665256 (E_RNA) where: Base-Base interactions energy: -145.313 where: short stacking energy: -85.827 Base-Backbone interact. energy: -0.686 local terms energy: -151.666500 where: bonds (distance) C4'-P energy: -43.445 bonds (distance) P-C4' energy: -43.022 flat angles C4'-P-C4' energy: -42.381 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -8.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -272.724715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.724715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.724715 (E_RNA) where: Base-Base interactions energy: -130.380 where: short stacking energy: -66.284 Base-Backbone interact. energy: -0.621 local terms energy: -141.723372 where: bonds (distance) C4'-P energy: -30.343 bonds (distance) P-C4' energy: -50.678 flat angles C4'-P-C4' energy: -44.591 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: 0.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -220.652932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.652932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.652932 (E_RNA) where: Base-Base interactions energy: -95.852 where: short stacking energy: -71.456 Base-Backbone interact. energy: -1.035 local terms energy: -123.765183 where: bonds (distance) C4'-P energy: -34.222 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -6.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -802.253030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.253030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.253030 (E_RNA) where: Base-Base interactions energy: -551.002 where: short stacking energy: -235.628 Base-Backbone interact. energy: -1.835 local terms energy: -249.416333 where: bonds (distance) C4'-P energy: -48.253 bonds (distance) P-C4' energy: -51.208 flat angles C4'-P-C4' energy: -55.469 flat angles P-C4'-P energy: -34.603 tors. eta vs tors. theta energy: -59.882 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: 4 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -752.604965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.604965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.604965 (E_RNA) where: Base-Base interactions energy: -505.361 where: short stacking energy: -232.281 Base-Backbone interact. energy: -1.244 local terms energy: -245.999689 where: bonds (distance) C4'-P energy: -49.618 bonds (distance) P-C4' energy: -49.566 flat angles C4'-P-C4' energy: -53.351 flat angles P-C4'-P energy: -35.066 tors. eta vs tors. theta energy: -58.397 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: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -731.229621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.229621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.229621 (E_RNA) where: Base-Base interactions energy: -478.756 where: short stacking energy: -230.312 Base-Backbone interact. energy: 0.479 local terms energy: -252.953076 where: bonds (distance) C4'-P energy: -44.835 bonds (distance) P-C4' energy: -51.045 flat angles C4'-P-C4' energy: -53.626 flat angles P-C4'-P energy: -38.557 tors. eta vs tors. theta energy: -64.891 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: 4, replica: 8 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -639.603442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.603442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.603442 (E_RNA) where: Base-Base interactions energy: -415.173 where: short stacking energy: -187.754 Base-Backbone interact. energy: -1.131 local terms energy: -223.299803 where: bonds (distance) C4'-P energy: -39.763 bonds (distance) P-C4' energy: -44.197 flat angles C4'-P-C4' energy: -52.151 flat angles P-C4'-P energy: -31.055 tors. eta vs tors. theta energy: -56.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -647.045472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.045472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.045472 (E_RNA) where: Base-Base interactions energy: -404.627 where: short stacking energy: -199.081 Base-Backbone interact. energy: -1.299 local terms energy: -241.120043 where: bonds (distance) C4'-P energy: -39.927 bonds (distance) P-C4' energy: -51.990 flat angles C4'-P-C4' energy: -58.509 flat angles P-C4'-P energy: -31.506 tors. eta vs tors. theta energy: -59.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -555.573961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.573961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.573961 (E_RNA) where: Base-Base interactions energy: -340.268 where: short stacking energy: -163.313 Base-Backbone interact. energy: -0.622 local terms energy: -214.683502 where: bonds (distance) C4'-P energy: -46.259 bonds (distance) P-C4' energy: -37.672 flat angles C4'-P-C4' energy: -48.230 flat angles P-C4'-P energy: -36.300 tors. eta vs tors. theta energy: -46.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -368.202944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.202944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.202944 (E_RNA) where: Base-Base interactions energy: -207.812 where: short stacking energy: -114.123 Base-Backbone interact. energy: -0.762 local terms energy: -159.629341 where: bonds (distance) C4'-P energy: -28.828 bonds (distance) P-C4' energy: -45.354 flat angles C4'-P-C4' energy: -45.512 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -19.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -319.530664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.530664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.530664 (E_RNA) where: Base-Base interactions energy: -157.646 where: short stacking energy: -96.668 Base-Backbone interact. energy: -2.376 local terms energy: -159.508266 where: bonds (distance) C4'-P energy: -43.910 bonds (distance) P-C4' energy: -47.187 flat angles C4'-P-C4' energy: -40.333 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -7.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -283.704638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.704638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.704638 (E_RNA) where: Base-Base interactions energy: -118.058 where: short stacking energy: -68.233 Base-Backbone interact. energy: 0.087 local terms energy: -165.733970 where: bonds (distance) C4'-P energy: -45.706 bonds (distance) P-C4' energy: -48.148 flat angles C4'-P-C4' energy: -35.440 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -12.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -205.731170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.731170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.731170 (E_RNA) where: Base-Base interactions energy: -61.395 where: short stacking energy: -53.847 Base-Backbone interact. energy: -0.575 local terms energy: -143.760555 where: bonds (distance) C4'-P energy: -46.706 bonds (distance) P-C4' energy: -46.412 flat angles C4'-P-C4' energy: -41.748 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: 7.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -793.782699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.782699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.782699 (E_RNA) where: Base-Base interactions energy: -538.869 where: short stacking energy: -229.003 Base-Backbone interact. energy: -2.082 local terms energy: -252.831514 where: bonds (distance) C4'-P energy: -43.548 bonds (distance) P-C4' energy: -55.497 flat angles C4'-P-C4' energy: -51.854 flat angles P-C4'-P energy: -42.404 tors. eta vs tors. theta energy: -59.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -763.004218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.004218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.004218 (E_RNA) where: Base-Base interactions energy: -513.417 where: short stacking energy: -225.994 Base-Backbone interact. energy: -1.809 local terms energy: -247.778848 where: bonds (distance) C4'-P energy: -50.674 bonds (distance) P-C4' energy: -49.159 flat angles C4'-P-C4' energy: -54.706 flat angles P-C4'-P energy: -31.635 tors. eta vs tors. theta energy: -61.605 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: 7 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -738.161655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.161655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.161655 (E_RNA) where: Base-Base interactions energy: -491.505 where: short stacking energy: -231.140 Base-Backbone interact. energy: -1.464 local terms energy: -245.191889 where: bonds (distance) C4'-P energy: -43.020 bonds (distance) P-C4' energy: -44.282 flat angles C4'-P-C4' energy: -56.277 flat angles P-C4'-P energy: -34.095 tors. eta vs tors. theta energy: -67.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -645.360793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.360793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.360793 (E_RNA) where: Base-Base interactions energy: -412.538 where: short stacking energy: -187.230 Base-Backbone interact. energy: -1.301 local terms energy: -231.521366 where: bonds (distance) C4'-P energy: -40.481 bonds (distance) P-C4' energy: -59.704 flat angles C4'-P-C4' energy: -50.543 flat angles P-C4'-P energy: -30.947 tors. eta vs tors. theta energy: -49.846 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: 10 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -657.457935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.457935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.457935 (E_RNA) where: Base-Base interactions energy: -427.265 where: short stacking energy: -203.549 Base-Backbone interact. energy: -0.266 local terms energy: -229.927732 where: bonds (distance) C4'-P energy: -40.537 bonds (distance) P-C4' energy: -52.124 flat angles C4'-P-C4' energy: -44.014 flat angles P-C4'-P energy: -36.645 tors. eta vs tors. theta energy: -56.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -578.772061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.772061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.772061 (E_RNA) where: Base-Base interactions energy: -367.804 where: short stacking energy: -170.900 Base-Backbone interact. energy: -0.443 local terms energy: -210.525100 where: bonds (distance) C4'-P energy: -43.492 bonds (distance) P-C4' energy: -44.199 flat angles C4'-P-C4' energy: -51.321 flat angles P-C4'-P energy: -35.219 tors. eta vs tors. theta energy: -36.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -343.959391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.959391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.959391 (E_RNA) where: Base-Base interactions energy: -150.675 where: short stacking energy: -103.030 Base-Backbone interact. energy: -0.509 local terms energy: -192.775587 where: bonds (distance) C4'-P energy: -44.246 bonds (distance) P-C4' energy: -51.813 flat angles C4'-P-C4' energy: -39.564 flat angles P-C4'-P energy: -30.521 tors. eta vs tors. theta energy: -26.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -347.885177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.885177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.885177 (E_RNA) where: Base-Base interactions energy: -175.228 where: short stacking energy: -100.279 Base-Backbone interact. energy: -0.352 local terms energy: -172.304574 where: bonds (distance) C4'-P energy: -34.184 bonds (distance) P-C4' energy: -43.832 flat angles C4'-P-C4' energy: -51.057 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -17.960 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: 9 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -299.445900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.445900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.445900 (E_RNA) where: Base-Base interactions energy: -149.739 where: short stacking energy: -105.002 Base-Backbone interact. energy: 0.073 local terms energy: -149.779660 where: bonds (distance) C4'-P energy: -40.093 bonds (distance) P-C4' energy: -35.865 flat angles C4'-P-C4' energy: -48.461 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -12.637 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: 370 Temperature: 1.350000 Total energy: -211.863965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.863965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.863965 (E_RNA) where: Base-Base interactions energy: -88.088 where: short stacking energy: -82.794 Base-Backbone interact. energy: -1.605 local terms energy: -122.171114 where: bonds (distance) C4'-P energy: -33.089 bonds (distance) P-C4' energy: -35.567 flat angles C4'-P-C4' energy: -36.941 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -4.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -802.021521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.021521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.021521 (E_RNA) where: Base-Base interactions energy: -552.040 where: short stacking energy: -230.710 Base-Backbone interact. energy: -1.208 local terms energy: -248.773653 where: bonds (distance) C4'-P energy: -42.341 bonds (distance) P-C4' energy: -49.429 flat angles C4'-P-C4' energy: -61.265 flat angles P-C4'-P energy: -38.674 tors. eta vs tors. theta energy: -57.064 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: 4 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -770.099479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.099479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.099479 (E_RNA) where: Base-Base interactions energy: -527.549 where: short stacking energy: -231.101 Base-Backbone interact. energy: -0.652 local terms energy: -241.898557 where: bonds (distance) C4'-P energy: -40.985 bonds (distance) P-C4' energy: -46.269 flat angles C4'-P-C4' energy: -49.787 flat angles P-C4'-P energy: -42.401 tors. eta vs tors. theta energy: -62.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -749.036909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.036909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.036909 (E_RNA) where: Base-Base interactions energy: -487.857 where: short stacking energy: -217.343 Base-Backbone interact. energy: 1.008 local terms energy: -262.187641 where: bonds (distance) C4'-P energy: -55.354 bonds (distance) P-C4' energy: -44.625 flat angles C4'-P-C4' energy: -56.838 flat angles P-C4'-P energy: -37.472 tors. eta vs tors. theta energy: -67.900 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: 10 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -670.911589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.911589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.911589 (E_RNA) where: Base-Base interactions energy: -421.590 where: short stacking energy: -205.029 Base-Backbone interact. energy: -0.187 local terms energy: -249.135436 where: bonds (distance) C4'-P energy: -45.526 bonds (distance) P-C4' energy: -48.636 flat angles C4'-P-C4' energy: -52.425 flat angles P-C4'-P energy: -42.379 tors. eta vs tors. theta energy: -60.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -608.683751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.683751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.683751 (E_RNA) where: Base-Base interactions energy: -386.965 where: short stacking energy: -170.793 Base-Backbone interact. energy: -0.218 local terms energy: -221.500577 where: bonds (distance) C4'-P energy: -40.091 bonds (distance) P-C4' energy: -50.189 flat angles C4'-P-C4' energy: -46.784 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -57.448 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: 6, replica: 1 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -545.000597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.000597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.000597 (E_RNA) where: Base-Base interactions energy: -343.436 where: short stacking energy: -157.509 Base-Backbone interact. energy: -0.399 local terms energy: -201.165961 where: bonds (distance) C4'-P energy: -34.933 bonds (distance) P-C4' energy: -47.382 flat angles C4'-P-C4' energy: -46.677 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -46.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -355.390505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.390505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.390505 (E_RNA) where: Base-Base interactions energy: -185.141 where: short stacking energy: -97.708 Base-Backbone interact. energy: 0.457 local terms energy: -170.706653 where: bonds (distance) C4'-P energy: -46.068 bonds (distance) P-C4' energy: -45.286 flat angles C4'-P-C4' energy: -39.141 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -16.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -294.451251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.451251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.451251 (E_RNA) where: Base-Base interactions energy: -138.444 where: short stacking energy: -93.317 Base-Backbone interact. energy: -1.609 local terms energy: -154.398035 where: bonds (distance) C4'-P energy: -38.203 bonds (distance) P-C4' energy: -48.687 flat angles C4'-P-C4' energy: -41.377 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -8.005 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: 9 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -293.478262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.478262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.478262 (E_RNA) where: Base-Base interactions energy: -140.728 where: short stacking energy: -90.220 Base-Backbone interact. energy: 0.620 local terms energy: -153.370084 where: bonds (distance) C4'-P energy: -43.507 bonds (distance) P-C4' energy: -43.089 flat angles C4'-P-C4' energy: -35.175 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -8.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -206.647951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.647951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.647951 (E_RNA) where: Base-Base interactions energy: -75.487 where: short stacking energy: -69.383 Base-Backbone interact. energy: -2.163 local terms energy: -128.998106 where: bonds (distance) C4'-P energy: -37.608 bonds (distance) P-C4' energy: -39.467 flat angles C4'-P-C4' energy: -37.766 flat angles P-C4'-P energy: -9.934 tors. eta vs tors. theta energy: -4.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -787.581346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.581346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.581346 (E_RNA) where: Base-Base interactions energy: -533.957 where: short stacking energy: -241.961 Base-Backbone interact. energy: -0.329 local terms energy: -253.295205 where: bonds (distance) C4'-P energy: -50.214 bonds (distance) P-C4' energy: -56.027 flat angles C4'-P-C4' energy: -47.931 flat angles P-C4'-P energy: -41.699 tors. eta vs tors. theta energy: -57.424 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: 3 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -771.110869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.110869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.110869 (E_RNA) where: Base-Base interactions energy: -522.819 where: short stacking energy: -220.919 Base-Backbone interact. energy: -0.356 local terms energy: -247.936001 where: bonds (distance) C4'-P energy: -45.877 bonds (distance) P-C4' energy: -49.548 flat angles C4'-P-C4' energy: -58.525 flat angles P-C4'-P energy: -34.473 tors. eta vs tors. theta energy: -59.513 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: 3, replica: 10 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -699.567782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.567782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.567782 (E_RNA) where: Base-Base interactions energy: -437.322 where: short stacking energy: -231.626 Base-Backbone interact. energy: -0.683 local terms energy: -261.562704 where: bonds (distance) C4'-P energy: -45.613 bonds (distance) P-C4' energy: -48.377 flat angles C4'-P-C4' energy: -55.045 flat angles P-C4'-P energy: -39.783 tors. eta vs tors. theta energy: -72.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -725.166791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.166791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.166791 (E_RNA) where: Base-Base interactions energy: -466.488 where: short stacking energy: -238.784 Base-Backbone interact. energy: -1.175 local terms energy: -257.504021 where: bonds (distance) C4'-P energy: -47.912 bonds (distance) P-C4' energy: -49.352 flat angles C4'-P-C4' energy: -61.230 flat angles P-C4'-P energy: -27.923 tors. eta vs tors. theta energy: -71.088 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: 8 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -594.119318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.119318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.119318 (E_RNA) where: Base-Base interactions energy: -377.839 where: short stacking energy: -190.208 Base-Backbone interact. energy: -0.898 local terms energy: -215.383169 where: bonds (distance) C4'-P energy: -34.467 bonds (distance) P-C4' energy: -55.346 flat angles C4'-P-C4' energy: -46.918 flat angles P-C4'-P energy: -29.621 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -590.930363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.930363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.930363 (E_RNA) where: Base-Base interactions energy: -410.331 where: short stacking energy: -179.485 Base-Backbone interact. energy: -0.775 local terms energy: -179.823944 where: bonds (distance) C4'-P energy: -34.674 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -47.322 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -46.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -335.029930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.029930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.029930 (E_RNA) where: Base-Base interactions energy: -164.147 where: short stacking energy: -102.840 Base-Backbone interact. energy: 0.972 local terms energy: -171.855351 where: bonds (distance) C4'-P energy: -45.114 bonds (distance) P-C4' energy: -47.043 flat angles C4'-P-C4' energy: -37.447 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -20.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -288.028601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.028601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.028601 (E_RNA) where: Base-Base interactions energy: -131.994 where: short stacking energy: -87.461 Base-Backbone interact. energy: -1.767 local terms energy: -154.267653 where: bonds (distance) C4'-P energy: -40.103 bonds (distance) P-C4' energy: -48.469 flat angles C4'-P-C4' energy: -37.208 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -7.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -305.232866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.232866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.232866 (E_RNA) where: Base-Base interactions energy: -152.109 where: short stacking energy: -98.724 Base-Backbone interact. energy: -0.548 local terms energy: -152.575960 where: bonds (distance) C4'-P energy: -40.006 bonds (distance) P-C4' energy: -41.843 flat angles C4'-P-C4' energy: -43.871 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -9.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -241.569484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.569484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.569484 (E_RNA) where: Base-Base interactions energy: -111.168 where: short stacking energy: -76.474 Base-Backbone interact. energy: -0.855 local terms energy: -129.546216 where: bonds (distance) C4'-P energy: -39.909 bonds (distance) P-C4' energy: -44.674 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: 3.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -777.239839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.239839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.239839 (E_RNA) where: Base-Base interactions energy: -527.779 where: short stacking energy: -227.420 Base-Backbone interact. energy: -0.477 local terms energy: -248.983876 where: bonds (distance) C4'-P energy: -39.463 bonds (distance) P-C4' energy: -55.820 flat angles C4'-P-C4' energy: -60.123 flat angles P-C4'-P energy: -34.446 tors. eta vs tors. theta energy: -59.132 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: 2, replica: 3 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -754.147924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.147924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.147924 (E_RNA) where: Base-Base interactions energy: -507.434 where: short stacking energy: -217.489 Base-Backbone interact. energy: 1.598 local terms energy: -248.311900 where: bonds (distance) C4'-P energy: -42.368 bonds (distance) P-C4' energy: -47.354 flat angles C4'-P-C4' energy: -61.213 flat angles P-C4'-P energy: -41.283 tors. eta vs tors. theta energy: -56.093 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: 10 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -658.320923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.320923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.320923 (E_RNA) where: Base-Base interactions energy: -416.506 where: short stacking energy: -209.340 Base-Backbone interact. energy: -1.028 local terms energy: -240.786967 where: bonds (distance) C4'-P energy: -49.540 bonds (distance) P-C4' energy: -48.073 flat angles C4'-P-C4' energy: -54.052 flat angles P-C4'-P energy: -31.307 tors. eta vs tors. theta energy: -57.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -667.914926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.914926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.914926 (E_RNA) where: Base-Base interactions energy: -431.954 where: short stacking energy: -217.038 Base-Backbone interact. energy: -0.302 local terms energy: -235.658927 where: bonds (distance) C4'-P energy: -46.949 bonds (distance) P-C4' energy: -45.935 flat angles C4'-P-C4' energy: -49.117 flat angles P-C4'-P energy: -30.966 tors. eta vs tors. theta energy: -62.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -602.358706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.358706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.358706 (E_RNA) where: Base-Base interactions energy: -391.897 where: short stacking energy: -193.148 Base-Backbone interact. energy: -0.527 local terms energy: -209.935055 where: bonds (distance) C4'-P energy: -31.937 bonds (distance) P-C4' energy: -47.190 flat angles C4'-P-C4' energy: -51.187 flat angles P-C4'-P energy: -32.835 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: 6, replica: 1 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -596.569322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.569322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.569322 (E_RNA) where: Base-Base interactions energy: -386.927 where: short stacking energy: -176.735 Base-Backbone interact. energy: 0.872 local terms energy: -210.514981 where: bonds (distance) C4'-P energy: -40.689 bonds (distance) P-C4' energy: -47.821 flat angles C4'-P-C4' energy: -44.978 flat angles P-C4'-P energy: -30.174 tors. eta vs tors. theta energy: -46.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -356.015551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.015551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.015551 (E_RNA) where: Base-Base interactions energy: -185.349 where: short stacking energy: -112.916 Base-Backbone interact. energy: -1.206 local terms energy: -169.460079 where: bonds (distance) C4'-P energy: -49.653 bonds (distance) P-C4' energy: -38.116 flat angles C4'-P-C4' energy: -39.789 flat angles P-C4'-P energy: -28.397 tors. eta vs tors. theta energy: -13.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -300.865720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.865720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.865720 (E_RNA) where: Base-Base interactions energy: -151.639 where: short stacking energy: -73.597 Base-Backbone interact. energy: 0.033 local terms energy: -149.260577 where: bonds (distance) C4'-P energy: -42.686 bonds (distance) P-C4' energy: -52.641 flat angles C4'-P-C4' energy: -16.255 flat angles P-C4'-P energy: -33.019 tors. eta vs tors. theta energy: -4.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -281.300232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.300232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.300232 (E_RNA) where: Base-Base interactions energy: -139.932 where: short stacking energy: -74.215 Base-Backbone interact. energy: 1.650 local terms energy: -143.018360 where: bonds (distance) C4'-P energy: -35.041 bonds (distance) P-C4' energy: -43.329 flat angles C4'-P-C4' energy: -42.017 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -4.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -221.989412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.989412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.989412 (E_RNA) where: Base-Base interactions energy: -83.709 where: short stacking energy: -75.260 Base-Backbone interact. energy: 2.218 local terms energy: -140.498111 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -51.042 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -11.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -781.736639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.736639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.736639 (E_RNA) where: Base-Base interactions energy: -528.434 where: short stacking energy: -237.541 Base-Backbone interact. energy: -2.156 local terms energy: -251.146970 where: bonds (distance) C4'-P energy: -44.250 bonds (distance) P-C4' energy: -56.747 flat angles C4'-P-C4' energy: -58.434 flat angles P-C4'-P energy: -35.951 tors. eta vs tors. theta energy: -55.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -758.121151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.121151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.121151 (E_RNA) where: Base-Base interactions energy: -504.925 where: short stacking energy: -235.255 Base-Backbone interact. energy: 2.966 local terms energy: -256.162383 where: bonds (distance) C4'-P energy: -45.159 bonds (distance) P-C4' energy: -50.589 flat angles C4'-P-C4' energy: -61.701 flat angles P-C4'-P energy: -34.996 tors. eta vs tors. theta energy: -63.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -722.853726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.853726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.853726 (E_RNA) where: Base-Base interactions energy: -474.052 where: short stacking energy: -214.476 Base-Backbone interact. energy: -0.590 local terms energy: -248.212303 where: bonds (distance) C4'-P energy: -47.637 bonds (distance) P-C4' energy: -48.170 flat angles C4'-P-C4' energy: -52.982 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -73.839 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: 10 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -673.603163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.603163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.603163 (E_RNA) where: Base-Base interactions energy: -431.426 where: short stacking energy: -228.148 Base-Backbone interact. energy: -0.516 local terms energy: -241.661417 where: bonds (distance) C4'-P energy: -53.226 bonds (distance) P-C4' energy: -45.320 flat angles C4'-P-C4' energy: -47.651 flat angles P-C4'-P energy: -30.723 tors. eta vs tors. theta energy: -64.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -608.860032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.860032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.860032 (E_RNA) where: Base-Base interactions energy: -384.640 where: short stacking energy: -184.055 Base-Backbone interact. energy: -1.884 local terms energy: -222.335562 where: bonds (distance) C4'-P energy: -54.902 bonds (distance) P-C4' energy: -43.860 flat angles C4'-P-C4' energy: -46.386 flat angles P-C4'-P energy: -28.839 tors. eta vs tors. theta energy: -48.349 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: 374 Temperature: 1.150000 Total energy: -547.320148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.320148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.320148 (E_RNA) where: Base-Base interactions energy: -359.401 where: short stacking energy: -169.107 Base-Backbone interact. energy: 0.963 local terms energy: -188.882079 where: bonds (distance) C4'-P energy: -43.496 bonds (distance) P-C4' energy: -42.477 flat angles C4'-P-C4' energy: -38.036 flat angles P-C4'-P energy: -28.805 tors. eta vs tors. theta energy: -36.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -370.861206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.861206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.861206 (E_RNA) where: Base-Base interactions energy: -189.890 where: short stacking energy: -125.298 Base-Backbone interact. energy: -0.351 local terms energy: -180.619483 where: bonds (distance) C4'-P energy: -54.200 bonds (distance) P-C4' energy: -37.238 flat angles C4'-P-C4' energy: -39.060 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -28.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -341.054392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.054392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.054392 (E_RNA) where: Base-Base interactions energy: -183.314 where: short stacking energy: -90.513 Base-Backbone interact. energy: 0.197 local terms energy: -157.936923 where: bonds (distance) C4'-P energy: -38.540 bonds (distance) P-C4' energy: -45.969 flat angles C4'-P-C4' energy: -36.328 flat angles P-C4'-P energy: -30.464 tors. eta vs tors. theta energy: -6.636 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: 5 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -279.377005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.377005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.377005 (E_RNA) where: Base-Base interactions energy: -130.465 where: short stacking energy: -63.997 Base-Backbone interact. energy: -1.590 local terms energy: -147.321712 where: bonds (distance) C4'-P energy: -46.903 bonds (distance) P-C4' energy: -43.670 flat angles C4'-P-C4' energy: -40.988 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: 4.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -220.319940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.319940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.319940 (E_RNA) where: Base-Base interactions energy: -60.816 where: short stacking energy: -59.064 Base-Backbone interact. energy: -0.402 local terms energy: -159.102636 where: bonds (distance) C4'-P energy: -39.606 bonds (distance) P-C4' energy: -49.841 flat angles C4'-P-C4' energy: -38.922 flat angles P-C4'-P energy: -31.106 tors. eta vs tors. theta energy: 0.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -781.915715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.915715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.915715 (E_RNA) where: Base-Base interactions energy: -536.920 where: short stacking energy: -225.512 Base-Backbone interact. energy: 2.052 local terms energy: -247.048046 where: bonds (distance) C4'-P energy: -54.119 bonds (distance) P-C4' energy: -51.123 flat angles C4'-P-C4' energy: -54.437 flat angles P-C4'-P energy: -29.505 tors. eta vs tors. theta energy: -57.864 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: 4 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -763.825361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.825361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.825361 (E_RNA) where: Base-Base interactions energy: -526.045 where: short stacking energy: -216.353 Base-Backbone interact. energy: -0.896 local terms energy: -236.884042 where: bonds (distance) C4'-P energy: -40.597 bonds (distance) P-C4' energy: -56.236 flat angles C4'-P-C4' energy: -50.689 flat angles P-C4'-P energy: -32.077 tors. eta vs tors. theta energy: -57.284 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: 3, replica: 7 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -721.768181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.768181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.768181 (E_RNA) where: Base-Base interactions energy: -478.633 where: short stacking energy: -226.696 Base-Backbone interact. energy: -0.365 local terms energy: -242.769977 where: bonds (distance) C4'-P energy: -44.702 bonds (distance) P-C4' energy: -45.418 flat angles C4'-P-C4' energy: -48.393 flat angles P-C4'-P energy: -34.392 tors. eta vs tors. theta energy: -69.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -657.688590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.688590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.688590 (E_RNA) where: Base-Base interactions energy: -412.856 where: short stacking energy: -205.179 Base-Backbone interact. energy: 1.427 local terms energy: -246.259361 where: bonds (distance) C4'-P energy: -48.655 bonds (distance) P-C4' energy: -53.099 flat angles C4'-P-C4' energy: -45.006 flat angles P-C4'-P energy: -37.401 tors. eta vs tors. theta energy: -62.098 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: 8 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -620.450833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.450833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.450833 (E_RNA) where: Base-Base interactions energy: -396.953 where: short stacking energy: -203.968 Base-Backbone interact. energy: -0.755 local terms energy: -222.742327 where: bonds (distance) C4'-P energy: -46.081 bonds (distance) P-C4' energy: -46.129 flat angles C4'-P-C4' energy: -41.963 flat angles P-C4'-P energy: -29.271 tors. eta vs tors. theta energy: -59.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -555.808685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.808685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.808685 (E_RNA) where: Base-Base interactions energy: -340.918 where: short stacking energy: -169.321 Base-Backbone interact. energy: -1.934 local terms energy: -212.956720 where: bonds (distance) C4'-P energy: -45.545 bonds (distance) P-C4' energy: -51.105 flat angles C4'-P-C4' energy: -47.631 flat angles P-C4'-P energy: -26.915 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: 7, replica: 2 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -330.469843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.469843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.469843 (E_RNA) where: Base-Base interactions energy: -154.939 where: short stacking energy: -85.806 Base-Backbone interact. energy: 0.169 local terms energy: -175.699310 where: bonds (distance) C4'-P energy: -53.867 bonds (distance) P-C4' energy: -53.150 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -24.197 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: 8, replica: 9 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -343.342278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.342278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.342278 (E_RNA) where: Base-Base interactions energy: -194.759 where: short stacking energy: -93.815 Base-Backbone interact. energy: 1.551 local terms energy: -150.134147 where: bonds (distance) C4'-P energy: -35.793 bonds (distance) P-C4' energy: -42.212 flat angles C4'-P-C4' energy: -38.810 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -7.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -276.678223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.678223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.678223 (E_RNA) where: Base-Base interactions energy: -131.319 where: short stacking energy: -73.963 Base-Backbone interact. energy: -0.623 local terms energy: -144.736183 where: bonds (distance) C4'-P energy: -31.489 bonds (distance) P-C4' energy: -50.153 flat angles C4'-P-C4' energy: -38.228 flat angles P-C4'-P energy: -36.116 tors. eta vs tors. theta energy: 11.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -207.521339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.521339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.521339 (E_RNA) where: Base-Base interactions energy: -91.225 where: short stacking energy: -55.438 Base-Backbone interact. energy: 3.002 local terms energy: -119.298239 where: bonds (distance) C4'-P energy: -42.379 bonds (distance) P-C4' energy: -34.147 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: 11.663 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: 3 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -792.626917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.626917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.626917 (E_RNA) where: Base-Base interactions energy: -539.717 where: short stacking energy: -229.308 Base-Backbone interact. energy: 4.927 local terms energy: -257.837588 where: bonds (distance) C4'-P energy: -48.675 bonds (distance) P-C4' energy: -53.581 flat angles C4'-P-C4' energy: -57.631 flat angles P-C4'-P energy: -33.973 tors. eta vs tors. theta energy: -63.978 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: 4 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -745.126454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.126454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.126454 (E_RNA) where: Base-Base interactions energy: -508.643 where: short stacking energy: -213.521 Base-Backbone interact. energy: -1.281 local terms energy: -235.201897 where: bonds (distance) C4'-P energy: -51.804 bonds (distance) P-C4' energy: -51.720 flat angles C4'-P-C4' energy: -41.777 flat angles P-C4'-P energy: -35.922 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: 7 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -720.304061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.304061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.304061 (E_RNA) where: Base-Base interactions energy: -466.471 where: short stacking energy: -224.376 Base-Backbone interact. energy: -0.997 local terms energy: -252.836204 where: bonds (distance) C4'-P energy: -39.028 bonds (distance) P-C4' energy: -51.684 flat angles C4'-P-C4' energy: -58.074 flat angles P-C4'-P energy: -34.343 tors. eta vs tors. theta energy: -69.707 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: 10 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -686.002730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.002730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.002730 (E_RNA) where: Base-Base interactions energy: -457.545 where: short stacking energy: -217.371 Base-Backbone interact. energy: -0.813 local terms energy: -227.644366 where: bonds (distance) C4'-P energy: -47.317 bonds (distance) P-C4' energy: -33.971 flat angles C4'-P-C4' energy: -51.905 flat angles P-C4'-P energy: -30.179 tors. eta vs tors. theta energy: -64.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -613.582902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.582902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.582902 (E_RNA) where: Base-Base interactions energy: -410.699 where: short stacking energy: -191.005 Base-Backbone interact. energy: 1.898 local terms energy: -204.782479 where: bonds (distance) C4'-P energy: -49.161 bonds (distance) P-C4' energy: -41.025 flat angles C4'-P-C4' energy: -41.778 flat angles P-C4'-P energy: -21.374 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: 6, replica: 1 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -541.310049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.310049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.310049 (E_RNA) where: Base-Base interactions energy: -346.069 where: short stacking energy: -155.613 Base-Backbone interact. energy: 0.281 local terms energy: -195.522284 where: bonds (distance) C4'-P energy: -44.012 bonds (distance) P-C4' energy: -35.955 flat angles C4'-P-C4' energy: -49.478 flat angles P-C4'-P energy: -38.522 tors. eta vs tors. theta energy: -27.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -318.877966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.877966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.877966 (E_RNA) where: Base-Base interactions energy: -154.935 where: short stacking energy: -105.316 Base-Backbone interact. energy: 0.867 local terms energy: -164.809711 where: bonds (distance) C4'-P energy: -39.258 bonds (distance) P-C4' energy: -46.741 flat angles C4'-P-C4' energy: -38.947 flat angles P-C4'-P energy: -33.560 tors. eta vs tors. theta energy: -6.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -305.490415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.490415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.490415 (E_RNA) where: Base-Base interactions energy: -158.241 where: short stacking energy: -92.578 Base-Backbone interact. energy: 0.792 local terms energy: -148.041356 where: bonds (distance) C4'-P energy: -37.339 bonds (distance) P-C4' energy: -43.217 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -31.391 tors. eta vs tors. theta energy: -6.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -245.768840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.768840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.768840 (E_RNA) where: Base-Base interactions energy: -91.626 where: short stacking energy: -73.007 Base-Backbone interact. energy: 0.269 local terms energy: -154.412100 where: bonds (distance) C4'-P energy: -41.818 bonds (distance) P-C4' energy: -40.059 flat angles C4'-P-C4' energy: -50.905 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: 4.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -257.121687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.121687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.121687 (E_RNA) where: Base-Base interactions energy: -115.074 where: short stacking energy: -58.629 Base-Backbone interact. energy: -1.257 local terms energy: -140.791099 where: bonds (distance) C4'-P energy: -38.729 bonds (distance) P-C4' energy: -50.686 flat angles C4'-P-C4' energy: -35.005 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: 1.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -764.482508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.482508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.482508 (E_RNA) where: Base-Base interactions energy: -522.554 where: short stacking energy: -215.627 Base-Backbone interact. energy: -2.016 local terms energy: -239.912378 where: bonds (distance) C4'-P energy: -51.822 bonds (distance) P-C4' energy: -49.221 flat angles C4'-P-C4' energy: -52.742 flat angles P-C4'-P energy: -31.823 tors. eta vs tors. theta energy: -54.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -765.877584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.877584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.877584 (E_RNA) where: Base-Base interactions energy: -509.482 where: short stacking energy: -248.567 Base-Backbone interact. energy: 0.303 local terms energy: -256.699152 where: bonds (distance) C4'-P energy: -46.795 bonds (distance) P-C4' energy: -43.988 flat angles C4'-P-C4' energy: -51.380 flat angles P-C4'-P energy: -39.469 tors. eta vs tors. theta energy: -75.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -731.178994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.178994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.178994 (E_RNA) where: Base-Base interactions energy: -494.995 where: short stacking energy: -216.518 Base-Backbone interact. energy: -0.776 local terms energy: -235.407354 where: bonds (distance) C4'-P energy: -38.164 bonds (distance) P-C4' energy: -51.837 flat angles C4'-P-C4' energy: -56.842 flat angles P-C4'-P energy: -31.500 tors. eta vs tors. theta energy: -57.064 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: 10 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -651.202883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.202883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.202883 (E_RNA) where: Base-Base interactions energy: -417.840 where: short stacking energy: -197.796 Base-Backbone interact. energy: 0.469 local terms energy: -233.831713 where: bonds (distance) C4'-P energy: -44.502 bonds (distance) P-C4' energy: -47.545 flat angles C4'-P-C4' energy: -48.475 flat angles P-C4'-P energy: -37.271 tors. eta vs tors. theta energy: -56.039 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: 8 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -654.132142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.132142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.132142 (E_RNA) where: Base-Base interactions energy: -434.974 where: short stacking energy: -216.760 Base-Backbone interact. energy: -0.607 local terms energy: -218.551142 where: bonds (distance) C4'-P energy: -38.409 bonds (distance) P-C4' energy: -37.981 flat angles C4'-P-C4' energy: -52.394 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -64.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -554.435302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.435302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.435302 (E_RNA) where: Base-Base interactions energy: -342.266 where: short stacking energy: -158.327 Base-Backbone interact. energy: -2.699 local terms energy: -209.469586 where: bonds (distance) C4'-P energy: -37.848 bonds (distance) P-C4' energy: -50.646 flat angles C4'-P-C4' energy: -45.244 flat angles P-C4'-P energy: -32.954 tors. eta vs tors. theta energy: -42.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -322.820701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.820701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.820701 (E_RNA) where: Base-Base interactions energy: -145.341 where: short stacking energy: -88.618 Base-Backbone interact. energy: -0.099 local terms energy: -177.380574 where: bonds (distance) C4'-P energy: -49.104 bonds (distance) P-C4' energy: -44.164 flat angles C4'-P-C4' energy: -41.556 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -16.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -312.614704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.614704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.614704 (E_RNA) where: Base-Base interactions energy: -149.284 where: short stacking energy: -86.427 Base-Backbone interact. energy: -0.206 local terms energy: -163.124917 where: bonds (distance) C4'-P energy: -47.148 bonds (distance) P-C4' energy: -45.129 flat angles C4'-P-C4' energy: -40.492 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -13.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -220.078735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.078735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.078735 (E_RNA) where: Base-Base interactions energy: -83.622 where: short stacking energy: -71.944 Base-Backbone interact. energy: 2.173 local terms energy: -138.630584 where: bonds (distance) C4'-P energy: -30.381 bonds (distance) P-C4' energy: -45.038 flat angles C4'-P-C4' energy: -36.346 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -3.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -261.523905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.523905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.523905 (E_RNA) where: Base-Base interactions energy: -119.978 where: short stacking energy: -73.132 Base-Backbone interact. energy: -0.330 local terms energy: -141.215870 where: bonds (distance) C4'-P energy: -38.742 bonds (distance) P-C4' energy: -43.834 flat angles C4'-P-C4' energy: -40.318 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: 1.908 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: 3 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -782.862601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.862601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.862601 (E_RNA) where: Base-Base interactions energy: -523.100 where: short stacking energy: -222.800 Base-Backbone interact. energy: -1.021 local terms energy: -258.741575 where: bonds (distance) C4'-P energy: -46.501 bonds (distance) P-C4' energy: -50.954 flat angles C4'-P-C4' energy: -60.701 flat angles P-C4'-P energy: -35.809 tors. eta vs tors. theta energy: -64.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -739.869905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.869905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.869905 (E_RNA) where: Base-Base interactions energy: -482.646 where: short stacking energy: -217.778 Base-Backbone interact. energy: -0.129 local terms energy: -257.094487 where: bonds (distance) C4'-P energy: -53.913 bonds (distance) P-C4' energy: -51.771 flat angles C4'-P-C4' energy: -48.737 flat angles P-C4'-P energy: -30.651 tors. eta vs tors. theta energy: -72.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -701.962115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.962115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.962115 (E_RNA) where: Base-Base interactions energy: -486.247 where: short stacking energy: -207.062 Base-Backbone interact. energy: -0.627 local terms energy: -215.088500 where: bonds (distance) C4'-P energy: -37.832 bonds (distance) P-C4' energy: -45.822 flat angles C4'-P-C4' energy: -47.088 flat angles P-C4'-P energy: -33.999 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -684.261313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.261313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.261313 (E_RNA) where: Base-Base interactions energy: -453.843 where: short stacking energy: -219.279 Base-Backbone interact. energy: -0.663 local terms energy: -229.755782 where: bonds (distance) C4'-P energy: -37.841 bonds (distance) P-C4' energy: -43.135 flat angles C4'-P-C4' energy: -55.682 flat angles P-C4'-P energy: -33.449 tors. eta vs tors. theta energy: -59.649 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: 8 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -660.301990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.301990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.301990 (E_RNA) where: Base-Base interactions energy: -432.767 where: short stacking energy: -221.601 Base-Backbone interact. energy: 2.931 local terms energy: -230.466103 where: bonds (distance) C4'-P energy: -34.430 bonds (distance) P-C4' energy: -48.716 flat angles C4'-P-C4' energy: -52.651 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -69.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -537.189244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.189244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.189244 (E_RNA) where: Base-Base interactions energy: -348.984 where: short stacking energy: -166.234 Base-Backbone interact. energy: -0.936 local terms energy: -187.268658 where: bonds (distance) C4'-P energy: -33.907 bonds (distance) P-C4' energy: -46.276 flat angles C4'-P-C4' energy: -43.831 flat angles P-C4'-P energy: -29.404 tors. eta vs tors. theta energy: -33.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -341.377943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.377943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.377943 (E_RNA) where: Base-Base interactions energy: -176.982 where: short stacking energy: -109.099 Base-Backbone interact. energy: 0.484 local terms energy: -164.879216 where: bonds (distance) C4'-P energy: -40.440 bonds (distance) P-C4' energy: -43.763 flat angles C4'-P-C4' energy: -37.009 flat angles P-C4'-P energy: -27.923 tors. eta vs tors. theta energy: -15.745 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: 9 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -319.890120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.890120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.890120 (E_RNA) where: Base-Base interactions energy: -165.889 where: short stacking energy: -100.363 Base-Backbone interact. energy: -0.433 local terms energy: -153.568099 where: bonds (distance) C4'-P energy: -37.098 bonds (distance) P-C4' energy: -37.417 flat angles C4'-P-C4' energy: -40.852 flat angles P-C4'-P energy: -30.205 tors. eta vs tors. theta energy: -7.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -313.555206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.555206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.555206 (E_RNA) where: Base-Base interactions energy: -152.586 where: short stacking energy: -97.424 Base-Backbone interact. energy: 1.557 local terms energy: -162.525842 where: bonds (distance) C4'-P energy: -37.097 bonds (distance) P-C4' energy: -43.186 flat angles C4'-P-C4' energy: -38.331 flat angles P-C4'-P energy: -28.025 tors. eta vs tors. theta energy: -15.888 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: 6 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -220.870919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.870919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.870919 (E_RNA) where: Base-Base interactions energy: -82.043 where: short stacking energy: -69.633 Base-Backbone interact. energy: 6.305 local terms energy: -145.132928 where: bonds (distance) C4'-P energy: -30.107 bonds (distance) P-C4' energy: -49.533 flat angles C4'-P-C4' energy: -41.873 flat angles P-C4'-P energy: -29.297 tors. eta vs tors. theta energy: 5.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -782.486815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.486815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.486815 (E_RNA) where: Base-Base interactions energy: -532.493 where: short stacking energy: -226.203 Base-Backbone interact. energy: -1.817 local terms energy: -248.176934 where: bonds (distance) C4'-P energy: -46.050 bonds (distance) P-C4' energy: -51.257 flat angles C4'-P-C4' energy: -57.205 flat angles P-C4'-P energy: -30.529 tors. eta vs tors. theta energy: -63.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -773.187188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.187188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.187188 (E_RNA) where: Base-Base interactions energy: -522.085 where: short stacking energy: -245.641 Base-Backbone interact. energy: -0.615 local terms energy: -250.487056 where: bonds (distance) C4'-P energy: -42.599 bonds (distance) P-C4' energy: -45.177 flat angles C4'-P-C4' energy: -51.520 flat angles P-C4'-P energy: -41.944 tors. eta vs tors. theta energy: -69.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -702.849164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.849164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.849164 (E_RNA) where: Base-Base interactions energy: -475.646 where: short stacking energy: -193.159 Base-Backbone interact. energy: -1.283 local terms energy: -225.920265 where: bonds (distance) C4'-P energy: -42.725 bonds (distance) P-C4' energy: -48.944 flat angles C4'-P-C4' energy: -50.829 flat angles P-C4'-P energy: -38.286 tors. eta vs tors. theta energy: -45.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -683.531526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.531526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.531526 (E_RNA) where: Base-Base interactions energy: -442.873 where: short stacking energy: -202.875 Base-Backbone interact. energy: -1.917 local terms energy: -238.742078 where: bonds (distance) C4'-P energy: -49.725 bonds (distance) P-C4' energy: -51.985 flat angles C4'-P-C4' energy: -58.090 flat angles P-C4'-P energy: -25.330 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: 379 Temperature: 1.100000 Total energy: -623.048035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.048035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.048035 (E_RNA) where: Base-Base interactions energy: -407.087 where: short stacking energy: -203.239 Base-Backbone interact. energy: 0.235 local terms energy: -216.196744 where: bonds (distance) C4'-P energy: -34.439 bonds (distance) P-C4' energy: -51.382 flat angles C4'-P-C4' energy: -48.584 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -55.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -528.338952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.338952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.338952 (E_RNA) where: Base-Base interactions energy: -327.957 where: short stacking energy: -154.346 Base-Backbone interact. energy: -1.059 local terms energy: -199.322922 where: bonds (distance) C4'-P energy: -35.579 bonds (distance) P-C4' energy: -48.712 flat angles C4'-P-C4' energy: -43.498 flat angles P-C4'-P energy: -34.272 tors. eta vs tors. theta energy: -37.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -342.219387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.219387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.219387 (E_RNA) where: Base-Base interactions energy: -172.564 where: short stacking energy: -99.174 Base-Backbone interact. energy: -0.789 local terms energy: -168.866042 where: bonds (distance) C4'-P energy: -46.642 bonds (distance) P-C4' energy: -37.583 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -32.188 tors. eta vs tors. theta energy: -18.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -300.110945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.110945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.110945 (E_RNA) where: Base-Base interactions energy: -165.560 where: short stacking energy: -91.189 Base-Backbone interact. energy: 3.721 local terms energy: -138.271302 where: bonds (distance) C4'-P energy: -42.399 bonds (distance) P-C4' energy: -39.880 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -5.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -282.603029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.603029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.603029 (E_RNA) where: Base-Base interactions energy: -145.634 where: short stacking energy: -86.363 Base-Backbone interact. energy: 1.126 local terms energy: -138.095233 where: bonds (distance) C4'-P energy: -43.941 bonds (distance) P-C4' energy: -38.340 flat angles C4'-P-C4' energy: -40.297 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -0.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -216.729401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.729401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.729401 (E_RNA) where: Base-Base interactions energy: -72.125 where: short stacking energy: -71.205 Base-Backbone interact. energy: -0.713 local terms energy: -143.891049 where: bonds (distance) C4'-P energy: -41.936 bonds (distance) P-C4' energy: -44.740 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: 2.072 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: 3 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -778.929619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.929619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.929619 (E_RNA) where: Base-Base interactions energy: -525.115 where: short stacking energy: -237.900 Base-Backbone interact. energy: -0.241 local terms energy: -253.573645 where: bonds (distance) C4'-P energy: -48.678 bonds (distance) P-C4' energy: -55.536 flat angles C4'-P-C4' energy: -53.854 flat angles P-C4'-P energy: -31.810 tors. eta vs tors. theta energy: -63.696 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: 7 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -778.828519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.828519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.828519 (E_RNA) where: Base-Base interactions energy: -503.896 where: short stacking energy: -246.512 Base-Backbone interact. energy: -0.162 local terms energy: -274.770742 where: bonds (distance) C4'-P energy: -46.303 bonds (distance) P-C4' energy: -47.374 flat angles C4'-P-C4' energy: -57.385 flat angles P-C4'-P energy: -45.653 tors. eta vs tors. theta energy: -78.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -733.861976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.861976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.861976 (E_RNA) where: Base-Base interactions energy: -511.487 where: short stacking energy: -207.043 Base-Backbone interact. energy: -0.784 local terms energy: -221.590588 where: bonds (distance) C4'-P energy: -47.217 bonds (distance) P-C4' energy: -36.223 flat angles C4'-P-C4' energy: -52.214 flat angles P-C4'-P energy: -36.285 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -686.689018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.689018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.689018 (E_RNA) where: Base-Base interactions energy: -449.017 where: short stacking energy: -214.103 Base-Backbone interact. energy: -2.431 local terms energy: -235.241743 where: bonds (distance) C4'-P energy: -41.366 bonds (distance) P-C4' energy: -50.843 flat angles C4'-P-C4' energy: -52.843 flat angles P-C4'-P energy: -31.790 tors. eta vs tors. theta energy: -58.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -623.470640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.470640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.470640 (E_RNA) where: Base-Base interactions energy: -398.987 where: short stacking energy: -189.568 Base-Backbone interact. energy: 0.227 local terms energy: -224.710586 where: bonds (distance) C4'-P energy: -49.222 bonds (distance) P-C4' energy: -39.177 flat angles C4'-P-C4' energy: -48.696 flat angles P-C4'-P energy: -30.922 tors. eta vs tors. theta energy: -56.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -500.079324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.079324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.079324 (E_RNA) where: Base-Base interactions energy: -298.809 where: short stacking energy: -146.109 Base-Backbone interact. energy: -1.412 local terms energy: -199.859001 where: bonds (distance) C4'-P energy: -45.518 bonds (distance) P-C4' energy: -46.243 flat angles C4'-P-C4' energy: -52.196 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -30.541 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: 2 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -337.836843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.836843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.836843 (E_RNA) where: Base-Base interactions energy: -150.969 where: short stacking energy: -102.887 Base-Backbone interact. energy: -0.601 local terms energy: -186.267094 where: bonds (distance) C4'-P energy: -44.624 bonds (distance) P-C4' energy: -44.925 flat angles C4'-P-C4' energy: -43.921 flat angles P-C4'-P energy: -34.870 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: 8, replica: 9 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -322.072437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.072437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.072437 (E_RNA) where: Base-Base interactions energy: -192.499 where: short stacking energy: -109.024 Base-Backbone interact. energy: -0.489 local terms energy: -129.084002 where: bonds (distance) C4'-P energy: -36.738 bonds (distance) P-C4' energy: -35.269 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: -14.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -270.264444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.264444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.264444 (E_RNA) where: Base-Base interactions energy: -128.788 where: short stacking energy: -81.695 Base-Backbone interact. energy: 0.087 local terms energy: -141.563622 where: bonds (distance) C4'-P energy: -39.449 bonds (distance) P-C4' energy: -52.024 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: 1.313 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: 6 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -208.416418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.416418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.416418 (E_RNA) where: Base-Base interactions energy: -68.734 where: short stacking energy: -63.607 Base-Backbone interact. energy: 2.332 local terms energy: -142.014265 where: bonds (distance) C4'-P energy: -34.619 bonds (distance) P-C4' energy: -47.305 flat angles C4'-P-C4' energy: -36.703 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -2.518 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: 3 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -766.660305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.660305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.660305 (E_RNA) where: Base-Base interactions energy: -517.075 where: short stacking energy: -228.691 Base-Backbone interact. energy: 1.395 local terms energy: -250.980187 where: bonds (distance) C4'-P energy: -42.454 bonds (distance) P-C4' energy: -54.413 flat angles C4'-P-C4' energy: -57.314 flat angles P-C4'-P energy: -34.475 tors. eta vs tors. theta energy: -62.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -759.573783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.573783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.573783 (E_RNA) where: Base-Base interactions energy: -499.558 where: short stacking energy: -224.913 Base-Backbone interact. energy: -1.611 local terms energy: -258.404975 where: bonds (distance) C4'-P energy: -39.028 bonds (distance) P-C4' energy: -53.407 flat angles C4'-P-C4' energy: -57.690 flat angles P-C4'-P energy: -38.880 tors. eta vs tors. theta energy: -69.400 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: 3, replica: 4 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -682.691225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.691225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.691225 (E_RNA) where: Base-Base interactions energy: -464.256 where: short stacking energy: -193.956 Base-Backbone interact. energy: 1.713 local terms energy: -220.148104 where: bonds (distance) C4'-P energy: -37.239 bonds (distance) P-C4' energy: -44.023 flat angles C4'-P-C4' energy: -52.776 flat angles P-C4'-P energy: -33.153 tors. eta vs tors. theta energy: -52.956 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: 10 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -678.230473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.230473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.230473 (E_RNA) where: Base-Base interactions energy: -447.763 where: short stacking energy: -204.440 Base-Backbone interact. energy: -1.208 local terms energy: -229.259462 where: bonds (distance) C4'-P energy: -41.749 bonds (distance) P-C4' energy: -42.854 flat angles C4'-P-C4' energy: -48.697 flat angles P-C4'-P energy: -36.356 tors. eta vs tors. theta energy: -59.603 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: 5, replica: 8 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -624.183125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.183125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.183125 (E_RNA) where: Base-Base interactions energy: -395.166 where: short stacking energy: -190.480 Base-Backbone interact. energy: -0.547 local terms energy: -228.470048 where: bonds (distance) C4'-P energy: -51.793 bonds (distance) P-C4' energy: -48.663 flat angles C4'-P-C4' energy: -53.751 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -51.493 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: 6, replica: 1 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -514.416022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.416022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.416022 (E_RNA) where: Base-Base interactions energy: -329.430 where: short stacking energy: -143.172 Base-Backbone interact. energy: 3.698 local terms energy: -188.684103 where: bonds (distance) C4'-P energy: -47.478 bonds (distance) P-C4' energy: -47.425 flat angles C4'-P-C4' energy: -42.857 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -30.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -375.168365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.168365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.168365 (E_RNA) where: Base-Base interactions energy: -210.941 where: short stacking energy: -105.940 Base-Backbone interact. energy: -0.326 local terms energy: -163.902101 where: bonds (distance) C4'-P energy: -40.202 bonds (distance) P-C4' energy: -50.176 flat angles C4'-P-C4' energy: -42.777 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -11.946 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: 8, replica: 5 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -317.937298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.937298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.937298 (E_RNA) where: Base-Base interactions energy: -153.225 where: short stacking energy: -90.365 Base-Backbone interact. energy: 0.230 local terms energy: -164.942279 where: bonds (distance) C4'-P energy: -49.701 bonds (distance) P-C4' energy: -38.011 flat angles C4'-P-C4' energy: -45.002 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -15.011 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: 9 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -296.948096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.948096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.948096 (E_RNA) where: Base-Base interactions energy: -147.705 where: short stacking energy: -90.173 Base-Backbone interact. energy: 1.786 local terms energy: -151.029478 where: bonds (distance) C4'-P energy: -32.266 bonds (distance) P-C4' energy: -47.171 flat angles C4'-P-C4' energy: -37.920 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -12.097 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: 6 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -226.933187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.933187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.933187 (E_RNA) where: Base-Base interactions energy: -93.400 where: short stacking energy: -76.276 Base-Backbone interact. energy: 0.189 local terms energy: -133.721986 where: bonds (distance) C4'-P energy: -36.358 bonds (distance) P-C4' energy: -39.014 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -5.507 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: 1, replica: 3 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -790.943985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.943985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.943985 (E_RNA) where: Base-Base interactions energy: -541.721 where: short stacking energy: -238.827 Base-Backbone interact. energy: -1.342 local terms energy: -247.881203 where: bonds (distance) C4'-P energy: -55.385 bonds (distance) P-C4' energy: -44.535 flat angles C4'-P-C4' energy: -53.686 flat angles P-C4'-P energy: -33.425 tors. eta vs tors. theta energy: -60.850 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: 382 Temperature: 0.950000 Total energy: -760.784263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.784263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.784263 (E_RNA) where: Base-Base interactions energy: -512.692 where: short stacking energy: -241.627 Base-Backbone interact. energy: -0.734 local terms energy: -247.358536 where: bonds (distance) C4'-P energy: -46.015 bonds (distance) P-C4' energy: -48.934 flat angles C4'-P-C4' energy: -56.805 flat angles P-C4'-P energy: -29.449 tors. eta vs tors. theta energy: -66.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -723.558190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.558190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.558190 (E_RNA) where: Base-Base interactions energy: -491.977 where: short stacking energy: -211.614 Base-Backbone interact. energy: -1.195 local terms energy: -230.385885 where: bonds (distance) C4'-P energy: -47.892 bonds (distance) P-C4' energy: -50.669 flat angles C4'-P-C4' energy: -46.664 flat angles P-C4'-P energy: -34.944 tors. eta vs tors. theta energy: -50.217 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: 10 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -680.474780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.474780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.474780 (E_RNA) where: Base-Base interactions energy: -428.374 where: short stacking energy: -204.745 Base-Backbone interact. energy: -0.457 local terms energy: -251.643747 where: bonds (distance) C4'-P energy: -43.817 bonds (distance) P-C4' energy: -47.336 flat angles C4'-P-C4' energy: -53.175 flat angles P-C4'-P energy: -43.580 tors. eta vs tors. theta energy: -63.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -623.953708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.953708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.953708 (E_RNA) where: Base-Base interactions energy: -398.885 where: short stacking energy: -199.759 Base-Backbone interact. energy: -0.723 local terms energy: -224.345493 where: bonds (distance) C4'-P energy: -35.795 bonds (distance) P-C4' energy: -44.777 flat angles C4'-P-C4' energy: -47.435 flat angles P-C4'-P energy: -39.301 tors. eta vs tors. theta energy: -57.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -530.382570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.382570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.382570 (E_RNA) where: Base-Base interactions energy: -339.433 where: short stacking energy: -149.552 Base-Backbone interact. energy: 1.225 local terms energy: -192.174480 where: bonds (distance) C4'-P energy: -41.903 bonds (distance) P-C4' energy: -46.454 flat angles C4'-P-C4' energy: -42.724 flat angles P-C4'-P energy: -35.109 tors. eta vs tors. theta energy: -25.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -391.654548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.654548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.654548 (E_RNA) where: Base-Base interactions energy: -222.066 where: short stacking energy: -116.988 Base-Backbone interact. energy: -0.618 local terms energy: -168.971309 where: bonds (distance) C4'-P energy: -37.307 bonds (distance) P-C4' energy: -43.126 flat angles C4'-P-C4' energy: -46.269 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -20.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -290.002580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.002580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.002580 (E_RNA) where: Base-Base interactions energy: -142.277 where: short stacking energy: -84.108 Base-Backbone interact. energy: 2.453 local terms energy: -150.178496 where: bonds (distance) C4'-P energy: -39.186 bonds (distance) P-C4' energy: -47.048 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -8.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -308.508312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.508312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.508312 (E_RNA) where: Base-Base interactions energy: -158.975 where: short stacking energy: -103.313 Base-Backbone interact. energy: -0.447 local terms energy: -149.086443 where: bonds (distance) C4'-P energy: -33.739 bonds (distance) P-C4' energy: -40.440 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -20.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -217.290084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.290084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.290084 (E_RNA) where: Base-Base interactions energy: -75.043 where: short stacking energy: -62.774 Base-Backbone interact. energy: -0.970 local terms energy: -141.276687 where: bonds (distance) C4'-P energy: -44.746 bonds (distance) P-C4' energy: -40.471 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: 2.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -775.263706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.263706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.263706 (E_RNA) where: Base-Base interactions energy: -513.728 where: short stacking energy: -221.701 Base-Backbone interact. energy: -2.422 local terms energy: -259.114230 where: bonds (distance) C4'-P energy: -48.729 bonds (distance) P-C4' energy: -52.685 flat angles C4'-P-C4' energy: -53.586 flat angles P-C4'-P energy: -42.419 tors. eta vs tors. theta energy: -61.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -785.150455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.150455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.150455 (E_RNA) where: Base-Base interactions energy: -523.408 where: short stacking energy: -261.512 Base-Backbone interact. energy: -0.440 local terms energy: -261.303150 where: bonds (distance) C4'-P energy: -39.818 bonds (distance) P-C4' energy: -50.590 flat angles C4'-P-C4' energy: -56.286 flat angles P-C4'-P energy: -36.146 tors. eta vs tors. theta energy: -78.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -717.728651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.728651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.728651 (E_RNA) where: Base-Base interactions energy: -501.858 where: short stacking energy: -207.834 Base-Backbone interact. energy: 1.460 local terms energy: -217.331248 where: bonds (distance) C4'-P energy: -37.115 bonds (distance) P-C4' energy: -46.924 flat angles C4'-P-C4' energy: -49.651 flat angles P-C4'-P energy: -32.210 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: 4, replica: 10 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -697.752633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.752633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.752633 (E_RNA) where: Base-Base interactions energy: -467.640 where: short stacking energy: -234.917 Base-Backbone interact. energy: -0.135 local terms energy: -229.978194 where: bonds (distance) C4'-P energy: -41.755 bonds (distance) P-C4' energy: -37.077 flat angles C4'-P-C4' energy: -46.819 flat angles P-C4'-P energy: -31.215 tors. eta vs tors. theta energy: -73.112 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: 8 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -626.434340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.434340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.434340 (E_RNA) where: Base-Base interactions energy: -401.249 where: short stacking energy: -197.358 Base-Backbone interact. energy: -0.486 local terms energy: -224.699268 where: bonds (distance) C4'-P energy: -41.225 bonds (distance) P-C4' energy: -43.856 flat angles C4'-P-C4' energy: -53.698 flat angles P-C4'-P energy: -27.321 tors. eta vs tors. theta energy: -58.600 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: 1 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -474.591655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.591655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.591655 (E_RNA) where: Base-Base interactions energy: -281.545 where: short stacking energy: -132.790 Base-Backbone interact. energy: -0.555 local terms energy: -192.491871 where: bonds (distance) C4'-P energy: -43.683 bonds (distance) P-C4' energy: -47.599 flat angles C4'-P-C4' energy: -48.648 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -26.508 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: 2 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -410.710007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.710007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.710007 (E_RNA) where: Base-Base interactions energy: -243.073 where: short stacking energy: -116.932 Base-Backbone interact. energy: -0.756 local terms energy: -166.880748 where: bonds (distance) C4'-P energy: -43.810 bonds (distance) P-C4' energy: -44.404 flat angles C4'-P-C4' energy: -44.097 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -8.980 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: 9 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -313.786320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.786320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.786320 (E_RNA) where: Base-Base interactions energy: -145.778 where: short stacking energy: -93.975 Base-Backbone interact. energy: -0.552 local terms energy: -167.456499 where: bonds (distance) C4'-P energy: -46.655 bonds (distance) P-C4' energy: -46.301 flat angles C4'-P-C4' energy: -42.238 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -11.376 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: 9, replica: 5 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -286.423989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.423989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.423989 (E_RNA) where: Base-Base interactions energy: -133.991 where: short stacking energy: -89.141 Base-Backbone interact. energy: -1.574 local terms energy: -150.858792 where: bonds (distance) C4'-P energy: -36.945 bonds (distance) P-C4' energy: -48.695 flat angles C4'-P-C4' energy: -40.243 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -0.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -199.087614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.087614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.087614 (E_RNA) where: Base-Base interactions energy: -66.276 where: short stacking energy: -51.420 Base-Backbone interact. energy: 2.867 local terms energy: -135.678564 where: bonds (distance) C4'-P energy: -44.164 bonds (distance) P-C4' energy: -50.580 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: 14.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -805.776910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.776910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.776910 (E_RNA) where: Base-Base interactions energy: -526.928 where: short stacking energy: -261.710 Base-Backbone interact. energy: -0.117 local terms energy: -278.732163 where: bonds (distance) C4'-P energy: -49.656 bonds (distance) P-C4' energy: -52.333 flat angles C4'-P-C4' energy: -57.813 flat angles P-C4'-P energy: -40.230 tors. eta vs tors. theta energy: -78.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -760.454579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.454579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.454579 (E_RNA) where: Base-Base interactions energy: -512.597 where: short stacking energy: -213.473 Base-Backbone interact. energy: -1.239 local terms energy: -246.617771 where: bonds (distance) C4'-P energy: -50.410 bonds (distance) P-C4' energy: -53.680 flat angles C4'-P-C4' energy: -49.333 flat angles P-C4'-P energy: -32.616 tors. eta vs tors. theta energy: -60.579 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: 4 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -717.604095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.604095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.604095 (E_RNA) where: Base-Base interactions energy: -482.347 where: short stacking energy: -205.202 Base-Backbone interact. energy: -0.998 local terms energy: -234.258928 where: bonds (distance) C4'-P energy: -49.050 bonds (distance) P-C4' energy: -45.286 flat angles C4'-P-C4' energy: -52.179 flat angles P-C4'-P energy: -32.313 tors. eta vs tors. theta energy: -55.430 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: 10 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -709.476265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.476265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.476265 (E_RNA) where: Base-Base interactions energy: -464.883 where: short stacking energy: -227.781 Base-Backbone interact. energy: 0.346 local terms energy: -244.939521 where: bonds (distance) C4'-P energy: -50.120 bonds (distance) P-C4' energy: -47.889 flat angles C4'-P-C4' energy: -46.838 flat angles P-C4'-P energy: -36.746 tors. eta vs tors. theta energy: -63.346 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: 5, replica: 8 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -607.956018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.956018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.956018 (E_RNA) where: Base-Base interactions energy: -388.788 where: short stacking energy: -199.178 Base-Backbone interact. energy: -0.277 local terms energy: -218.891056 where: bonds (distance) C4'-P energy: -49.283 bonds (distance) P-C4' energy: -44.767 flat angles C4'-P-C4' energy: -49.497 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -53.683 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: 384 Temperature: 1.150000 Total energy: -488.640541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.640541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.640541 (E_RNA) where: Base-Base interactions energy: -286.841 where: short stacking energy: -135.398 Base-Backbone interact. energy: -0.928 local terms energy: -200.871366 where: bonds (distance) C4'-P energy: -47.727 bonds (distance) P-C4' energy: -50.016 flat angles C4'-P-C4' energy: -43.460 flat angles P-C4'-P energy: -27.978 tors. eta vs tors. theta energy: -31.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -318.448806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.448806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.448806 (E_RNA) where: Base-Base interactions energy: -154.602 where: short stacking energy: -109.634 Base-Backbone interact. energy: -0.138 local terms energy: -163.708011 where: bonds (distance) C4'-P energy: -43.722 bonds (distance) P-C4' energy: -43.808 flat angles C4'-P-C4' energy: -51.391 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -12.287 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: 8, replica: 2 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -300.599807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.599807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.599807 (E_RNA) where: Base-Base interactions energy: -143.388 where: short stacking energy: -95.831 Base-Backbone interact. energy: -0.567 local terms energy: -156.644722 where: bonds (distance) C4'-P energy: -40.475 bonds (distance) P-C4' energy: -34.682 flat angles C4'-P-C4' energy: -45.056 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -17.407 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: 5 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -258.341231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.341231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.341231 (E_RNA) where: Base-Base interactions energy: -108.840 where: short stacking energy: -79.233 Base-Backbone interact. energy: -1.738 local terms energy: -147.763149 where: bonds (distance) C4'-P energy: -34.365 bonds (distance) P-C4' energy: -45.421 flat angles C4'-P-C4' energy: -45.273 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: 1.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -210.888229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.888229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.888229 (E_RNA) where: Base-Base interactions energy: -77.998 where: short stacking energy: -56.604 Base-Backbone interact. energy: -0.796 local terms energy: -132.095157 where: bonds (distance) C4'-P energy: -38.077 bonds (distance) P-C4' energy: -46.196 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: 4.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -805.205976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.205976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.205976 (E_RNA) where: Base-Base interactions energy: -526.780 where: short stacking energy: -260.319 Base-Backbone interact. energy: -0.284 local terms energy: -278.141791 where: bonds (distance) C4'-P energy: -47.894 bonds (distance) P-C4' energy: -51.362 flat angles C4'-P-C4' energy: -62.759 flat angles P-C4'-P energy: -38.894 tors. eta vs tors. theta energy: -77.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -759.440244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.440244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.440244 (E_RNA) where: Base-Base interactions energy: -512.005 where: short stacking energy: -224.875 Base-Backbone interact. energy: -1.312 local terms energy: -246.123473 where: bonds (distance) C4'-P energy: -47.754 bonds (distance) P-C4' energy: -47.504 flat angles C4'-P-C4' energy: -55.110 flat angles P-C4'-P energy: -37.055 tors. eta vs tors. theta energy: -58.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -699.742036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.742036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.742036 (E_RNA) where: Base-Base interactions energy: -470.904 where: short stacking energy: -213.642 Base-Backbone interact. energy: -1.146 local terms energy: -227.691494 where: bonds (distance) C4'-P energy: -42.717 bonds (distance) P-C4' energy: -45.920 flat angles C4'-P-C4' energy: -49.920 flat angles P-C4'-P energy: -29.468 tors. eta vs tors. theta energy: -59.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -727.329876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.329876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.329876 (E_RNA) where: Base-Base interactions energy: -476.351 where: short stacking energy: -231.864 Base-Backbone interact. energy: -0.594 local terms energy: -250.384845 where: bonds (distance) C4'-P energy: -41.846 bonds (distance) P-C4' energy: -49.482 flat angles C4'-P-C4' energy: -54.379 flat angles P-C4'-P energy: -34.317 tors. eta vs tors. theta energy: -70.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -609.033983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.033983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.033983 (E_RNA) where: Base-Base interactions energy: -373.366 where: short stacking energy: -192.887 Base-Backbone interact. energy: -0.424 local terms energy: -235.243587 where: bonds (distance) C4'-P energy: -49.694 bonds (distance) P-C4' energy: -52.927 flat angles C4'-P-C4' energy: -43.776 flat angles P-C4'-P energy: -35.201 tors. eta vs tors. theta energy: -53.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -499.994517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.994517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.994517 (E_RNA) where: Base-Base interactions energy: -293.837 where: short stacking energy: -162.832 Base-Backbone interact. energy: -0.321 local terms energy: -205.836887 where: bonds (distance) C4'-P energy: -41.912 bonds (distance) P-C4' energy: -40.915 flat angles C4'-P-C4' energy: -45.650 flat angles P-C4'-P energy: -39.848 tors. eta vs tors. theta energy: -37.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -311.635406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.635406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.635406 (E_RNA) where: Base-Base interactions energy: -166.293 where: short stacking energy: -86.867 Base-Backbone interact. energy: -0.431 local terms energy: -144.910816 where: bonds (distance) C4'-P energy: -41.469 bonds (distance) P-C4' energy: -39.801 flat angles C4'-P-C4' energy: -37.876 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -4.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -300.451692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.451692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.451692 (E_RNA) where: Base-Base interactions energy: -148.666 where: short stacking energy: -108.199 Base-Backbone interact. energy: -1.542 local terms energy: -150.243547 where: bonds (distance) C4'-P energy: -43.591 bonds (distance) P-C4' energy: -43.105 flat angles C4'-P-C4' energy: -36.872 flat angles P-C4'-P energy: -18.613 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: 2 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -202.769516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.769516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.769516 (E_RNA) where: Base-Base interactions energy: -76.557 where: short stacking energy: -59.526 Base-Backbone interact. energy: 0.325 local terms energy: -126.538069 where: bonds (distance) C4'-P energy: -43.308 bonds (distance) P-C4' energy: -41.969 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: 9.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -209.220125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.220125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.220125 (E_RNA) where: Base-Base interactions energy: -78.204 where: short stacking energy: -72.796 Base-Backbone interact. energy: 2.461 local terms energy: -133.477276 where: bonds (distance) C4'-P energy: -35.803 bonds (distance) P-C4' energy: -44.027 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: 5.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -795.798042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.798042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.798042 (E_RNA) where: Base-Base interactions energy: -527.029 where: short stacking energy: -262.736 Base-Backbone interact. energy: -0.029 local terms energy: -268.740252 where: bonds (distance) C4'-P energy: -46.553 bonds (distance) P-C4' energy: -56.549 flat angles C4'-P-C4' energy: -54.991 flat angles P-C4'-P energy: -36.671 tors. eta vs tors. theta energy: -73.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -748.597739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.597739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.597739 (E_RNA) where: Base-Base interactions energy: -513.940 where: short stacking energy: -209.953 Base-Backbone interact. energy: -2.857 local terms energy: -231.801273 where: bonds (distance) C4'-P energy: -47.853 bonds (distance) P-C4' energy: -47.857 flat angles C4'-P-C4' energy: -52.086 flat angles P-C4'-P energy: -30.066 tors. eta vs tors. theta energy: -53.940 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: 3, replica: 10 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -753.004105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.004105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.004105 (E_RNA) where: Base-Base interactions energy: -483.037 where: short stacking energy: -232.654 Base-Backbone interact. energy: 0.643 local terms energy: -270.610573 where: bonds (distance) C4'-P energy: -51.074 bonds (distance) P-C4' energy: -45.612 flat angles C4'-P-C4' energy: -58.020 flat angles P-C4'-P energy: -35.440 tors. eta vs tors. theta energy: -80.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -692.107852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.107852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.107852 (E_RNA) where: Base-Base interactions energy: -465.184 where: short stacking energy: -196.780 Base-Backbone interact. energy: -0.369 local terms energy: -226.554889 where: bonds (distance) C4'-P energy: -44.412 bonds (distance) P-C4' energy: -44.617 flat angles C4'-P-C4' energy: -49.123 flat angles P-C4'-P energy: -34.475 tors. eta vs tors. theta energy: -53.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -546.679755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.679755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.679755 (E_RNA) where: Base-Base interactions energy: -329.634 where: short stacking energy: -159.885 Base-Backbone interact. energy: -0.455 local terms energy: -216.590334 where: bonds (distance) C4'-P energy: -48.061 bonds (distance) P-C4' energy: -50.018 flat angles C4'-P-C4' energy: -46.084 flat angles P-C4'-P energy: -27.512 tors. eta vs tors. theta energy: -44.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -531.877517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.877517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.877517 (E_RNA) where: Base-Base interactions energy: -336.180 where: short stacking energy: -169.586 Base-Backbone interact. energy: 1.252 local terms energy: -196.949948 where: bonds (distance) C4'-P energy: -33.892 bonds (distance) P-C4' energy: -46.289 flat angles C4'-P-C4' energy: -36.741 flat angles P-C4'-P energy: -41.185 tors. eta vs tors. theta energy: -38.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -356.884773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.884773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.884773 (E_RNA) where: Base-Base interactions energy: -189.262 where: short stacking energy: -108.750 Base-Backbone interact. energy: -2.265 local terms energy: -165.357831 where: bonds (distance) C4'-P energy: -32.803 bonds (distance) P-C4' energy: -44.570 flat angles C4'-P-C4' energy: -41.316 flat angles P-C4'-P energy: -27.111 tors. eta vs tors. theta energy: -19.557 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: 9 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -338.931613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.931613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.931613 (E_RNA) where: Base-Base interactions energy: -186.652 where: short stacking energy: -104.087 Base-Backbone interact. energy: -0.363 local terms energy: -151.916372 where: bonds (distance) C4'-P energy: -42.565 bonds (distance) P-C4' energy: -34.668 flat angles C4'-P-C4' energy: -36.634 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -13.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -259.446570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.446570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.446570 (E_RNA) where: Base-Base interactions energy: -116.398 where: short stacking energy: -89.391 Base-Backbone interact. energy: 0.858 local terms energy: -143.907219 where: bonds (distance) C4'-P energy: -39.153 bonds (distance) P-C4' energy: -39.083 flat angles C4'-P-C4' energy: -37.590 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -7.436 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: 10, replica: 2 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -205.809032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.809032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.809032 (E_RNA) where: Base-Base interactions energy: -67.276 where: short stacking energy: -63.188 Base-Backbone interact. energy: -0.914 local terms energy: -137.618635 where: bonds (distance) C4'-P energy: -41.757 bonds (distance) P-C4' energy: -36.930 flat angles C4'-P-C4' energy: -35.185 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: 1.934 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: 1, replica: 7 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -799.319522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.319522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.319522 (E_RNA) where: Base-Base interactions energy: -519.767 where: short stacking energy: -255.374 Base-Backbone interact. energy: -0.073 local terms energy: -279.479506 where: bonds (distance) C4'-P energy: -53.017 bonds (distance) P-C4' energy: -54.004 flat angles C4'-P-C4' energy: -54.028 flat angles P-C4'-P energy: -38.823 tors. eta vs tors. theta energy: -79.608 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: 3 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -755.196835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.196835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.196835 (E_RNA) where: Base-Base interactions energy: -522.159 where: short stacking energy: -232.228 Base-Backbone interact. energy: 0.306 local terms energy: -233.343784 where: bonds (distance) C4'-P energy: -41.934 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -51.709 flat angles P-C4'-P energy: -35.277 tors. eta vs tors. theta energy: -56.935 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: 3, replica: 10 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -725.043040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.043040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.043040 (E_RNA) where: Base-Base interactions energy: -493.554 where: short stacking energy: -236.687 Base-Backbone interact. energy: -0.553 local terms energy: -230.936584 where: bonds (distance) C4'-P energy: -47.294 bonds (distance) P-C4' energy: -40.411 flat angles C4'-P-C4' energy: -44.982 flat angles P-C4'-P energy: -34.295 tors. eta vs tors. theta energy: -63.955 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: 4 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -693.427693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.427693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.427693 (E_RNA) where: Base-Base interactions energy: -463.423 where: short stacking energy: -202.491 Base-Backbone interact. energy: -1.390 local terms energy: -228.614877 where: bonds (distance) C4'-P energy: -44.160 bonds (distance) P-C4' energy: -44.562 flat angles C4'-P-C4' energy: -52.888 flat angles P-C4'-P energy: -31.318 tors. eta vs tors. theta energy: -55.687 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: 1 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -523.631470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.631470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.631470 (E_RNA) where: Base-Base interactions energy: -340.707 where: short stacking energy: -145.637 Base-Backbone interact. energy: 2.077 local terms energy: -185.001012 where: bonds (distance) C4'-P energy: -48.634 bonds (distance) P-C4' energy: -37.952 flat angles C4'-P-C4' energy: -48.060 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -26.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -545.255697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.255697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.255697 (E_RNA) where: Base-Base interactions energy: -332.945 where: short stacking energy: -150.624 Base-Backbone interact. energy: 0.176 local terms energy: -212.486438 where: bonds (distance) C4'-P energy: -45.365 bonds (distance) P-C4' energy: -57.524 flat angles C4'-P-C4' energy: -48.853 flat angles P-C4'-P energy: -26.997 tors. eta vs tors. theta energy: -33.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -343.590891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.590891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.590891 (E_RNA) where: Base-Base interactions energy: -189.171 where: short stacking energy: -94.485 Base-Backbone interact. energy: 1.258 local terms energy: -155.677959 where: bonds (distance) C4'-P energy: -42.868 bonds (distance) P-C4' energy: -45.574 flat angles C4'-P-C4' energy: -39.599 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -1.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -253.713758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.713758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.713758 (E_RNA) where: Base-Base interactions energy: -96.129 where: short stacking energy: -77.390 Base-Backbone interact. energy: -2.742 local terms energy: -154.842725 where: bonds (distance) C4'-P energy: -46.288 bonds (distance) P-C4' energy: -44.647 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -6.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -311.519448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.519448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.519448 (E_RNA) where: Base-Base interactions energy: -155.276 where: short stacking energy: -95.870 Base-Backbone interact. energy: 2.936 local terms energy: -159.179945 where: bonds (distance) C4'-P energy: -51.109 bonds (distance) P-C4' energy: -32.873 flat angles C4'-P-C4' energy: -37.848 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -18.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -206.220133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.220133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.220133 (E_RNA) where: Base-Base interactions energy: -76.825 where: short stacking energy: -68.333 Base-Backbone interact. energy: -0.586 local terms energy: -128.809896 where: bonds (distance) C4'-P energy: -33.059 bonds (distance) P-C4' energy: -48.924 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: 13.949 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: 7 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -788.949748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.949748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.949748 (E_RNA) where: Base-Base interactions energy: -534.302 where: short stacking energy: -258.781 Base-Backbone interact. energy: -0.474 local terms energy: -254.173209 where: bonds (distance) C4'-P energy: -46.796 bonds (distance) P-C4' energy: -54.788 flat angles C4'-P-C4' energy: -50.011 flat angles P-C4'-P energy: -32.382 tors. eta vs tors. theta energy: -70.196 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: 3 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -744.498143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.498143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.498143 (E_RNA) where: Base-Base interactions energy: -500.404 where: short stacking energy: -212.877 Base-Backbone interact. energy: -2.188 local terms energy: -241.905811 where: bonds (distance) C4'-P energy: -46.529 bonds (distance) P-C4' energy: -48.850 flat angles C4'-P-C4' energy: -51.263 flat angles P-C4'-P energy: -36.625 tors. eta vs tors. theta energy: -58.640 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: 10 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -722.333813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.333813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.333813 (E_RNA) where: Base-Base interactions energy: -470.305 where: short stacking energy: -238.083 Base-Backbone interact. energy: -0.527 local terms energy: -251.501585 where: bonds (distance) C4'-P energy: -47.213 bonds (distance) P-C4' energy: -45.238 flat angles C4'-P-C4' energy: -58.318 flat angles P-C4'-P energy: -36.165 tors. eta vs tors. theta energy: -64.568 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: 4 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -716.374110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.374110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.374110 (E_RNA) where: Base-Base interactions energy: -482.790 where: short stacking energy: -211.698 Base-Backbone interact. energy: 0.454 local terms energy: -234.038004 where: bonds (distance) C4'-P energy: -46.412 bonds (distance) P-C4' energy: -44.995 flat angles C4'-P-C4' energy: -55.666 flat angles P-C4'-P energy: -36.144 tors. eta vs tors. theta energy: -50.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -568.049613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.049613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.049613 (E_RNA) where: Base-Base interactions energy: -364.674 where: short stacking energy: -170.664 Base-Backbone interact. energy: -1.149 local terms energy: -202.226296 where: bonds (distance) C4'-P energy: -41.484 bonds (distance) P-C4' energy: -39.780 flat angles C4'-P-C4' energy: -49.521 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -44.936 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: 6, replica: 1 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -504.608798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.608798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.608798 (E_RNA) where: Base-Base interactions energy: -302.674 where: short stacking energy: -144.995 Base-Backbone interact. energy: 1.789 local terms energy: -203.723684 where: bonds (distance) C4'-P energy: -41.478 bonds (distance) P-C4' energy: -45.676 flat angles C4'-P-C4' energy: -49.551 flat angles P-C4'-P energy: -29.794 tors. eta vs tors. theta energy: -37.224 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: 5 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -349.130374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.130374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.130374 (E_RNA) where: Base-Base interactions energy: -182.887 where: short stacking energy: -92.975 Base-Backbone interact. energy: 2.449 local terms energy: -168.692100 where: bonds (distance) C4'-P energy: -47.759 bonds (distance) P-C4' energy: -48.558 flat angles C4'-P-C4' energy: -42.334 flat angles P-C4'-P energy: -27.699 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: 8, replica: 6 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -239.117781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.117781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.117781 (E_RNA) where: Base-Base interactions energy: -106.277 where: short stacking energy: -66.279 Base-Backbone interact. energy: -1.547 local terms energy: -131.293558 where: bonds (distance) C4'-P energy: -43.085 bonds (distance) P-C4' energy: -43.531 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: 0.467 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: 2 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -229.520309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.520309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.520309 (E_RNA) where: Base-Base interactions energy: -75.959 where: short stacking energy: -62.926 Base-Backbone interact. energy: -0.401 local terms energy: -153.161192 where: bonds (distance) C4'-P energy: -43.017 bonds (distance) P-C4' energy: -49.725 flat angles C4'-P-C4' energy: -36.174 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: 1.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -280.490438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.490438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.490438 (E_RNA) where: Base-Base interactions energy: -122.137 where: short stacking energy: -74.805 Base-Backbone interact. energy: -1.320 local terms energy: -157.033716 where: bonds (distance) C4'-P energy: -35.054 bonds (distance) P-C4' energy: -51.320 flat angles C4'-P-C4' energy: -39.171 flat angles P-C4'-P energy: -33.710 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: 7 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -792.280003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.280003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.280003 (E_RNA) where: Base-Base interactions energy: -534.402 where: short stacking energy: -255.761 Base-Backbone interact. energy: -0.164 local terms energy: -257.714252 where: bonds (distance) C4'-P energy: -42.446 bonds (distance) P-C4' energy: -51.118 flat angles C4'-P-C4' energy: -50.775 flat angles P-C4'-P energy: -41.029 tors. eta vs tors. theta energy: -72.347 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: 2, replica: 3 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -750.861305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.861305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.861305 (E_RNA) where: Base-Base interactions energy: -505.749 where: short stacking energy: -219.945 Base-Backbone interact. energy: -1.803 local terms energy: -243.309127 where: bonds (distance) C4'-P energy: -43.502 bonds (distance) P-C4' energy: -53.776 flat angles C4'-P-C4' energy: -63.000 flat angles P-C4'-P energy: -32.527 tors. eta vs tors. theta energy: -50.504 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: 10 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -707.522281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.522281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.522281 (E_RNA) where: Base-Base interactions energy: -465.311 where: short stacking energy: -213.847 Base-Backbone interact. energy: 0.466 local terms energy: -242.677964 where: bonds (distance) C4'-P energy: -43.799 bonds (distance) P-C4' energy: -53.713 flat angles C4'-P-C4' energy: -49.076 flat angles P-C4'-P energy: -32.044 tors. eta vs tors. theta energy: -64.046 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: 4, replica: 4 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -716.384912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.384912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.384912 (E_RNA) where: Base-Base interactions energy: -479.974 where: short stacking energy: -211.735 Base-Backbone interact. energy: -0.478 local terms energy: -235.932463 where: bonds (distance) C4'-P energy: -49.316 bonds (distance) P-C4' energy: -41.096 flat angles C4'-P-C4' energy: -53.947 flat angles P-C4'-P energy: -32.610 tors. eta vs tors. theta energy: -58.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -563.695753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.695753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.695753 (E_RNA) where: Base-Base interactions energy: -351.492 where: short stacking energy: -170.066 Base-Backbone interact. energy: -0.436 local terms energy: -211.767879 where: bonds (distance) C4'-P energy: -49.189 bonds (distance) P-C4' energy: -44.075 flat angles C4'-P-C4' energy: -45.852 flat angles P-C4'-P energy: -32.539 tors. eta vs tors. theta energy: -40.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -508.020579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.020579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.020579 (E_RNA) where: Base-Base interactions energy: -328.526 where: short stacking energy: -164.737 Base-Backbone interact. energy: -1.252 local terms energy: -178.241865 where: bonds (distance) C4'-P energy: -40.951 bonds (distance) P-C4' energy: -40.116 flat angles C4'-P-C4' energy: -45.903 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -31.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -370.362864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.362864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.362864 (E_RNA) where: Base-Base interactions energy: -199.987 where: short stacking energy: -97.683 Base-Backbone interact. energy: -0.575 local terms energy: -169.800204 where: bonds (distance) C4'-P energy: -38.596 bonds (distance) P-C4' energy: -48.159 flat angles C4'-P-C4' energy: -47.251 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -13.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -283.596155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.596155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.596155 (E_RNA) where: Base-Base interactions energy: -132.895 where: short stacking energy: -84.161 Base-Backbone interact. energy: -0.478 local terms energy: -150.222877 where: bonds (distance) C4'-P energy: -34.061 bonds (distance) P-C4' energy: -49.258 flat angles C4'-P-C4' energy: -37.495 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -3.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -236.986212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.986212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.986212 (E_RNA) where: Base-Base interactions energy: -111.348 where: short stacking energy: -75.174 Base-Backbone interact. energy: 1.922 local terms energy: -127.560609 where: bonds (distance) C4'-P energy: -40.905 bonds (distance) P-C4' energy: -44.531 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: 6.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -274.069742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.069742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.069742 (E_RNA) where: Base-Base interactions energy: -139.512 where: short stacking energy: -75.623 Base-Backbone interact. energy: 0.144 local terms energy: -134.702381 where: bonds (distance) C4'-P energy: -44.226 bonds (distance) P-C4' energy: -48.630 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: 8.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -800.881208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.881208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.881208 (E_RNA) where: Base-Base interactions energy: -541.617 where: short stacking energy: -256.003 Base-Backbone interact. energy: -0.160 local terms energy: -259.103592 where: bonds (distance) C4'-P energy: -41.868 bonds (distance) P-C4' energy: -48.576 flat angles C4'-P-C4' energy: -53.087 flat angles P-C4'-P energy: -40.673 tors. eta vs tors. theta energy: -74.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -748.757899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.757899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.757899 (E_RNA) where: Base-Base interactions energy: -504.516 where: short stacking energy: -203.920 Base-Backbone interact. energy: 1.702 local terms energy: -245.944449 where: bonds (distance) C4'-P energy: -50.704 bonds (distance) P-C4' energy: -50.816 flat angles C4'-P-C4' energy: -53.818 flat angles P-C4'-P energy: -34.973 tors. eta vs tors. theta energy: -55.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -731.815883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.815883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.815883 (E_RNA) where: Base-Base interactions energy: -483.067 where: short stacking energy: -216.760 Base-Backbone interact. energy: -0.205 local terms energy: -248.544719 where: bonds (distance) C4'-P energy: -45.887 bonds (distance) P-C4' energy: -52.626 flat angles C4'-P-C4' energy: -51.475 flat angles P-C4'-P energy: -27.955 tors. eta vs tors. theta energy: -70.601 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: 4 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -701.365920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.365920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.365920 (E_RNA) where: Base-Base interactions energy: -466.427 where: short stacking energy: -205.939 Base-Backbone interact. energy: -0.600 local terms energy: -234.338936 where: bonds (distance) C4'-P energy: -39.738 bonds (distance) P-C4' energy: -54.420 flat angles C4'-P-C4' energy: -56.572 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -56.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -527.895841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.895841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.895841 (E_RNA) where: Base-Base interactions energy: -329.801 where: short stacking energy: -138.933 Base-Backbone interact. energy: -0.555 local terms energy: -197.540362 where: bonds (distance) C4'-P energy: -37.873 bonds (distance) P-C4' energy: -46.111 flat angles C4'-P-C4' energy: -48.893 flat angles P-C4'-P energy: -30.840 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: 8 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -539.841410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.841410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.841410 (E_RNA) where: Base-Base interactions energy: -361.443 where: short stacking energy: -170.170 Base-Backbone interact. energy: 0.543 local terms energy: -178.941222 where: bonds (distance) C4'-P energy: -35.727 bonds (distance) P-C4' energy: -39.728 flat angles C4'-P-C4' energy: -37.093 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -40.732 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: 5 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -377.307261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.307261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.307261 (E_RNA) where: Base-Base interactions energy: -209.802 where: short stacking energy: -105.480 Base-Backbone interact. energy: 0.185 local terms energy: -167.689948 where: bonds (distance) C4'-P energy: -44.427 bonds (distance) P-C4' energy: -38.699 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -32.504 tors. eta vs tors. theta energy: -18.564 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: 6 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -305.650570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.650570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.650570 (E_RNA) where: Base-Base interactions energy: -148.253 where: short stacking energy: -92.803 Base-Backbone interact. energy: 2.737 local terms energy: -160.134578 where: bonds (distance) C4'-P energy: -37.646 bonds (distance) P-C4' energy: -45.876 flat angles C4'-P-C4' energy: -38.795 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -11.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -293.596748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.596748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.596748 (E_RNA) where: Base-Base interactions energy: -146.539 where: short stacking energy: -71.473 Base-Backbone interact. energy: 0.461 local terms energy: -147.518132 where: bonds (distance) C4'-P energy: -39.677 bonds (distance) P-C4' energy: -31.688 flat angles C4'-P-C4' energy: -37.262 flat angles P-C4'-P energy: -31.096 tors. eta vs tors. theta energy: -7.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -214.803626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.803626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.803626 (E_RNA) where: Base-Base interactions energy: -84.911 where: short stacking energy: -57.500 Base-Backbone interact. energy: -1.106 local terms energy: -128.786145 where: bonds (distance) C4'-P energy: -36.795 bonds (distance) P-C4' energy: -48.943 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: 7.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -817.277871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.277871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.277871 (E_RNA) where: Base-Base interactions energy: -553.163 where: short stacking energy: -266.641 Base-Backbone interact. energy: -1.473 local terms energy: -262.642247 where: bonds (distance) C4'-P energy: -45.958 bonds (distance) P-C4' energy: -50.003 flat angles C4'-P-C4' energy: -53.111 flat angles P-C4'-P energy: -35.528 tors. eta vs tors. theta energy: -78.042 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: 3 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -764.849430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.849430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.849430 (E_RNA) where: Base-Base interactions energy: -521.563 where: short stacking energy: -218.451 Base-Backbone interact. energy: -1.474 local terms energy: -241.812605 where: bonds (distance) C4'-P energy: -49.012 bonds (distance) P-C4' energy: -46.727 flat angles C4'-P-C4' energy: -49.543 flat angles P-C4'-P energy: -40.249 tors. eta vs tors. theta energy: -56.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -742.387161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.387161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.387161 (E_RNA) where: Base-Base interactions energy: -496.108 where: short stacking energy: -229.141 Base-Backbone interact. energy: 0.414 local terms energy: -246.693148 where: bonds (distance) C4'-P energy: -43.191 bonds (distance) P-C4' energy: -54.737 flat angles C4'-P-C4' energy: -50.390 flat angles P-C4'-P energy: -30.202 tors. eta vs tors. theta energy: -68.174 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: 4, replica: 4 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -694.754355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.754355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.754355 (E_RNA) where: Base-Base interactions energy: -455.429 where: short stacking energy: -213.233 Base-Backbone interact. energy: 0.757 local terms energy: -240.081945 where: bonds (distance) C4'-P energy: -49.561 bonds (distance) P-C4' energy: -45.580 flat angles C4'-P-C4' energy: -49.272 flat angles P-C4'-P energy: -38.332 tors. eta vs tors. theta energy: -57.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -526.952741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.952741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.952741 (E_RNA) where: Base-Base interactions energy: -323.073 where: short stacking energy: -168.516 Base-Backbone interact. energy: -0.190 local terms energy: -203.689114 where: bonds (distance) C4'-P energy: -46.563 bonds (distance) P-C4' energy: -49.640 flat angles C4'-P-C4' energy: -41.752 flat angles P-C4'-P energy: -31.591 tors. eta vs tors. theta energy: -34.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -585.330048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.330048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.330048 (E_RNA) where: Base-Base interactions energy: -375.782 where: short stacking energy: -181.655 Base-Backbone interact. energy: -0.601 local terms energy: -208.947901 where: bonds (distance) C4'-P energy: -37.649 bonds (distance) P-C4' energy: -44.559 flat angles C4'-P-C4' energy: -41.835 flat angles P-C4'-P energy: -35.277 tors. eta vs tors. theta energy: -49.628 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: 5 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -387.275701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.275701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.275701 (E_RNA) where: Base-Base interactions energy: -232.830 where: short stacking energy: -95.892 Base-Backbone interact. energy: 4.886 local terms energy: -159.331782 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -43.583 flat angles C4'-P-C4' energy: -35.243 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -15.488 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: 8, replica: 9 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -312.266737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.266737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.266737 (E_RNA) where: Base-Base interactions energy: -148.251 where: short stacking energy: -96.846 Base-Backbone interact. energy: 1.824 local terms energy: -165.838980 where: bonds (distance) C4'-P energy: -47.699 bonds (distance) P-C4' energy: -41.271 flat angles C4'-P-C4' energy: -34.642 flat angles P-C4'-P energy: -30.830 tors. eta vs tors. theta energy: -11.398 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: 9, replica: 6 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -290.726334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.726334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.726334 (E_RNA) where: Base-Base interactions energy: -141.974 where: short stacking energy: -99.040 Base-Backbone interact. energy: 0.344 local terms energy: -149.097131 where: bonds (distance) C4'-P energy: -39.931 bonds (distance) P-C4' energy: -51.078 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -6.678 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: 2 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -193.466387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.466387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.466387 (E_RNA) where: Base-Base interactions energy: -67.718 where: short stacking energy: -56.780 Base-Backbone interact. energy: 0.103 local terms energy: -125.851872 where: bonds (distance) C4'-P energy: -36.227 bonds (distance) P-C4' energy: -36.374 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: 8.897 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: 7 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -797.701703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.701703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.701703 (E_RNA) where: Base-Base interactions energy: -526.620 where: short stacking energy: -256.718 Base-Backbone interact. energy: -0.116 local terms energy: -270.965061 where: bonds (distance) C4'-P energy: -49.225 bonds (distance) P-C4' energy: -50.385 flat angles C4'-P-C4' energy: -53.813 flat angles P-C4'-P energy: -39.427 tors. eta vs tors. theta energy: -78.115 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: 3 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -775.727459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.727459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.727459 (E_RNA) where: Base-Base interactions energy: -532.672 where: short stacking energy: -221.714 Base-Backbone interact. energy: 1.439 local terms energy: -244.494376 where: bonds (distance) C4'-P energy: -43.660 bonds (distance) P-C4' energy: -50.658 flat angles C4'-P-C4' energy: -57.160 flat angles P-C4'-P energy: -34.379 tors. eta vs tors. theta energy: -58.637 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: 3, replica: 10 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -754.342516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.342516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.342516 (E_RNA) where: Base-Base interactions energy: -492.484 where: short stacking energy: -244.098 Base-Backbone interact. energy: 0.694 local terms energy: -262.552937 where: bonds (distance) C4'-P energy: -53.089 bonds (distance) P-C4' energy: -52.151 flat angles C4'-P-C4' energy: -52.478 flat angles P-C4'-P energy: -31.556 tors. eta vs tors. theta energy: -73.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -670.413739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.413739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.413739 (E_RNA) where: Base-Base interactions energy: -455.705 where: short stacking energy: -202.870 Base-Backbone interact. energy: -1.225 local terms energy: -213.482864 where: bonds (distance) C4'-P energy: -41.960 bonds (distance) P-C4' energy: -47.983 flat angles C4'-P-C4' energy: -40.503 flat angles P-C4'-P energy: -31.396 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: 5, replica: 8 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -625.674238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.674238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.674238 (E_RNA) where: Base-Base interactions energy: -408.375 where: short stacking energy: -196.908 Base-Backbone interact. energy: -1.060 local terms energy: -216.238863 where: bonds (distance) C4'-P energy: -43.985 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -53.801 flat angles P-C4'-P energy: -35.058 tors. eta vs tors. theta energy: -52.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -525.959489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.959489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.959489 (E_RNA) where: Base-Base interactions energy: -320.968 where: short stacking energy: -131.653 Base-Backbone interact. energy: -0.857 local terms energy: -204.134741 where: bonds (distance) C4'-P energy: -50.099 bonds (distance) P-C4' energy: -41.020 flat angles C4'-P-C4' energy: -44.471 flat angles P-C4'-P energy: -32.491 tors. eta vs tors. theta energy: -36.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -338.646910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.646910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.646910 (E_RNA) where: Base-Base interactions energy: -171.857 where: short stacking energy: -123.776 Base-Backbone interact. energy: -0.207 local terms energy: -166.583237 where: bonds (distance) C4'-P energy: -36.444 bonds (distance) P-C4' energy: -44.128 flat angles C4'-P-C4' energy: -40.846 flat angles P-C4'-P energy: -31.052 tors. eta vs tors. theta energy: -14.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -391.899970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.899970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.899970 (E_RNA) where: Base-Base interactions energy: -219.850 where: short stacking energy: -137.300 Base-Backbone interact. energy: -0.500 local terms energy: -171.549722 where: bonds (distance) C4'-P energy: -36.466 bonds (distance) P-C4' energy: -32.640 flat angles C4'-P-C4' energy: -43.063 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -32.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -234.211104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.211104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.211104 (E_RNA) where: Base-Base interactions energy: -90.787 where: short stacking energy: -71.880 Base-Backbone interact. energy: 0.463 local terms energy: -143.887002 where: bonds (distance) C4'-P energy: -37.427 bonds (distance) P-C4' energy: -46.700 flat angles C4'-P-C4' energy: -42.089 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: 4.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -231.771830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.771830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.771830 (E_RNA) where: Base-Base interactions energy: -122.286 where: short stacking energy: -82.139 Base-Backbone interact. energy: 2.845 local terms energy: -112.330216 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -41.405 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -8.015 tors. eta vs tors. theta energy: -1.858 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: 7 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -810.428110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.428110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.428110 (E_RNA) where: Base-Base interactions energy: -546.649 where: short stacking energy: -258.749 Base-Backbone interact. energy: -1.100 local terms energy: -262.678793 where: bonds (distance) C4'-P energy: -45.116 bonds (distance) P-C4' energy: -49.735 flat angles C4'-P-C4' energy: -57.472 flat angles P-C4'-P energy: -35.630 tors. eta vs tors. theta energy: -74.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -758.382562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.382562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.382562 (E_RNA) where: Base-Base interactions energy: -511.223 where: short stacking energy: -224.542 Base-Backbone interact. energy: 1.263 local terms energy: -248.422480 where: bonds (distance) C4'-P energy: -53.516 bonds (distance) P-C4' energy: -51.406 flat angles C4'-P-C4' energy: -51.081 flat angles P-C4'-P energy: -32.529 tors. eta vs tors. theta energy: -59.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -719.329563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.329563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.329563 (E_RNA) where: Base-Base interactions energy: -483.824 where: short stacking energy: -216.830 Base-Backbone interact. energy: -0.642 local terms energy: -234.863190 where: bonds (distance) C4'-P energy: -49.529 bonds (distance) P-C4' energy: -44.478 flat angles C4'-P-C4' energy: -51.496 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -65.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -683.643247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.643247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.643247 (E_RNA) where: Base-Base interactions energy: -459.848 where: short stacking energy: -202.809 Base-Backbone interact. energy: 3.385 local terms energy: -227.179931 where: bonds (distance) C4'-P energy: -45.569 bonds (distance) P-C4' energy: -46.843 flat angles C4'-P-C4' energy: -44.971 flat angles P-C4'-P energy: -29.756 tors. eta vs tors. theta energy: -60.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -644.334293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.334293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.334293 (E_RNA) where: Base-Base interactions energy: -411.796 where: short stacking energy: -204.826 Base-Backbone interact. energy: -0.509 local terms energy: -232.029793 where: bonds (distance) C4'-P energy: -44.814 bonds (distance) P-C4' energy: -41.448 flat angles C4'-P-C4' energy: -49.915 flat angles P-C4'-P energy: -37.322 tors. eta vs tors. theta energy: -58.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -519.714651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.714651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.714651 (E_RNA) where: Base-Base interactions energy: -329.193 where: short stacking energy: -148.230 Base-Backbone interact. energy: -1.006 local terms energy: -189.515991 where: bonds (distance) C4'-P energy: -45.549 bonds (distance) P-C4' energy: -41.031 flat angles C4'-P-C4' energy: -43.207 flat angles P-C4'-P energy: -31.727 tors. eta vs tors. theta energy: -28.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -330.783441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.783441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.783441 (E_RNA) where: Base-Base interactions energy: -156.280 where: short stacking energy: -101.686 Base-Backbone interact. energy: 2.959 local terms energy: -177.462244 where: bonds (distance) C4'-P energy: -42.111 bonds (distance) P-C4' energy: -43.878 flat angles C4'-P-C4' energy: -39.861 flat angles P-C4'-P energy: -30.142 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: 8, replica: 5 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -353.638740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.638740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.638740 (E_RNA) where: Base-Base interactions energy: -202.349 where: short stacking energy: -111.276 Base-Backbone interact. energy: -0.667 local terms energy: -150.623379 where: bonds (distance) C4'-P energy: -44.370 bonds (distance) P-C4' energy: -33.356 flat angles C4'-P-C4' energy: -35.381 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -17.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -259.613456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.613456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.613456 (E_RNA) where: Base-Base interactions energy: -99.601 where: short stacking energy: -92.835 Base-Backbone interact. energy: -0.187 local terms energy: -159.825734 where: bonds (distance) C4'-P energy: -39.256 bonds (distance) P-C4' energy: -39.064 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -22.406 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: 6 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -250.750599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.750599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.750599 (E_RNA) where: Base-Base interactions energy: -108.102 where: short stacking energy: -70.011 Base-Backbone interact. energy: 0.313 local terms energy: -142.961971 where: bonds (distance) C4'-P energy: -46.274 bonds (distance) P-C4' energy: -51.339 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: 2.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -813.787626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.787626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.787626 (E_RNA) where: Base-Base interactions energy: -531.942 where: short stacking energy: -256.442 Base-Backbone interact. energy: 0.014 local terms energy: -281.859093 where: bonds (distance) C4'-P energy: -52.607 bonds (distance) P-C4' energy: -49.327 flat angles C4'-P-C4' energy: -53.718 flat angles P-C4'-P energy: -45.267 tors. eta vs tors. theta energy: -80.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -765.751199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.751199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.751199 (E_RNA) where: Base-Base interactions energy: -521.641 where: short stacking energy: -220.591 Base-Backbone interact. energy: -1.768 local terms energy: -242.342346 where: bonds (distance) C4'-P energy: -45.511 bonds (distance) P-C4' energy: -51.136 flat angles C4'-P-C4' energy: -50.725 flat angles P-C4'-P energy: -35.619 tors. eta vs tors. theta energy: -59.352 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: 4 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -707.514205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.514205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.514205 (E_RNA) where: Base-Base interactions energy: -472.248 where: short stacking energy: -213.669 Base-Backbone interact. energy: -0.528 local terms energy: -234.738624 where: bonds (distance) C4'-P energy: -47.712 bonds (distance) P-C4' energy: -43.553 flat angles C4'-P-C4' energy: -51.874 flat angles P-C4'-P energy: -34.771 tors. eta vs tors. theta energy: -56.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -730.932515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.932515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.932515 (E_RNA) where: Base-Base interactions energy: -486.881 where: short stacking energy: -223.772 Base-Backbone interact. energy: -0.223 local terms energy: -243.829163 where: bonds (distance) C4'-P energy: -48.729 bonds (distance) P-C4' energy: -50.200 flat angles C4'-P-C4' energy: -49.864 flat angles P-C4'-P energy: -32.187 tors. eta vs tors. theta energy: -62.849 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: 1 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -550.099420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.099420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.099420 (E_RNA) where: Base-Base interactions energy: -336.312 where: short stacking energy: -170.373 Base-Backbone interact. energy: -0.840 local terms energy: -212.947536 where: bonds (distance) C4'-P energy: -40.874 bonds (distance) P-C4' energy: -53.534 flat angles C4'-P-C4' energy: -50.271 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -43.563 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: 8 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -596.759581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.759581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.759581 (E_RNA) where: Base-Base interactions energy: -385.080 where: short stacking energy: -184.860 Base-Backbone interact. energy: -0.299 local terms energy: -211.379797 where: bonds (distance) C4'-P energy: -39.149 bonds (distance) P-C4' energy: -48.139 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -33.751 tors. eta vs tors. theta energy: -55.387 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: 5 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -385.538194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.538194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.538194 (E_RNA) where: Base-Base interactions energy: -211.808 where: short stacking energy: -111.310 Base-Backbone interact. energy: 0.258 local terms energy: -173.988286 where: bonds (distance) C4'-P energy: -37.029 bonds (distance) P-C4' energy: -47.065 flat angles C4'-P-C4' energy: -47.420 flat angles P-C4'-P energy: -30.039 tors. eta vs tors. theta energy: -12.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -287.427898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.427898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.427898 (E_RNA) where: Base-Base interactions energy: -142.265 where: short stacking energy: -94.922 Base-Backbone interact. energy: 5.348 local terms energy: -150.511212 where: bonds (distance) C4'-P energy: -34.623 bonds (distance) P-C4' energy: -47.855 flat angles C4'-P-C4' energy: -40.258 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -8.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -226.775720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.775720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.775720 (E_RNA) where: Base-Base interactions energy: -90.345 where: short stacking energy: -78.418 Base-Backbone interact. energy: 1.957 local terms energy: -138.387276 where: bonds (distance) C4'-P energy: -38.017 bonds (distance) P-C4' energy: -50.086 flat angles C4'-P-C4' energy: -37.656 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: 3.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -225.168551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.168551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.168551 (E_RNA) where: Base-Base interactions energy: -78.553 where: short stacking energy: -63.364 Base-Backbone interact. energy: -1.453 local terms energy: -145.162513 where: bonds (distance) C4'-P energy: -46.827 bonds (distance) P-C4' energy: -43.635 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -1.667 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: 395 Temperature: 0.900000 Total energy: -813.446759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.446759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.446759 (E_RNA) where: Base-Base interactions energy: -526.182 where: short stacking energy: -249.280 Base-Backbone interact. energy: -0.384 local terms energy: -286.880369 where: bonds (distance) C4'-P energy: -51.129 bonds (distance) P-C4' energy: -50.471 flat angles C4'-P-C4' energy: -59.468 flat angles P-C4'-P energy: -45.889 tors. eta vs tors. theta energy: -79.923 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: 2, replica: 3 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -763.659978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.659978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.659978 (E_RNA) where: Base-Base interactions energy: -517.968 where: short stacking energy: -232.848 Base-Backbone interact. energy: -1.306 local terms energy: -244.385715 where: bonds (distance) C4'-P energy: -47.790 bonds (distance) P-C4' energy: -46.428 flat angles C4'-P-C4' energy: -54.983 flat angles P-C4'-P energy: -35.630 tors. eta vs tors. theta energy: -59.555 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: 395 Temperature: 1.000000 Total energy: -673.373054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.373054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.373054 (E_RNA) where: Base-Base interactions energy: -453.973 where: short stacking energy: -202.478 Base-Backbone interact. energy: -0.655 local terms energy: -218.745424 where: bonds (distance) C4'-P energy: -42.558 bonds (distance) P-C4' energy: -47.077 flat angles C4'-P-C4' energy: -47.633 flat angles P-C4'-P energy: -29.416 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: 4, replica: 10 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -725.020147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.020147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.020147 (E_RNA) where: Base-Base interactions energy: -478.733 where: short stacking energy: -224.064 Base-Backbone interact. energy: -0.506 local terms energy: -245.781390 where: bonds (distance) C4'-P energy: -33.934 bonds (distance) P-C4' energy: -51.515 flat angles C4'-P-C4' energy: -56.901 flat angles P-C4'-P energy: -32.682 tors. eta vs tors. theta energy: -70.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -563.659797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.659797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.659797 (E_RNA) where: Base-Base interactions energy: -355.560 where: short stacking energy: -165.112 Base-Backbone interact. energy: 1.117 local terms energy: -209.216535 where: bonds (distance) C4'-P energy: -40.871 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -45.585 flat angles P-C4'-P energy: -31.400 tors. eta vs tors. theta energy: -44.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -608.495062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.495062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.495062 (E_RNA) where: Base-Base interactions energy: -397.342 where: short stacking energy: -195.203 Base-Backbone interact. energy: -0.545 local terms energy: -210.607966 where: bonds (distance) C4'-P energy: -41.978 bonds (distance) P-C4' energy: -42.234 flat angles C4'-P-C4' energy: -42.532 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -58.454 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: 7, replica: 5 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -373.595679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.595679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.595679 (E_RNA) where: Base-Base interactions energy: -189.860 where: short stacking energy: -110.562 Base-Backbone interact. energy: -0.161 local terms energy: -183.575201 where: bonds (distance) C4'-P energy: -42.203 bonds (distance) P-C4' energy: -45.384 flat angles C4'-P-C4' energy: -41.358 flat angles P-C4'-P energy: -33.826 tors. eta vs tors. theta energy: -20.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -309.886653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.886653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.886653 (E_RNA) where: Base-Base interactions energy: -141.476 where: short stacking energy: -89.052 Base-Backbone interact. energy: -0.139 local terms energy: -168.271540 where: bonds (distance) C4'-P energy: -48.181 bonds (distance) P-C4' energy: -42.771 flat angles C4'-P-C4' energy: -36.560 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -19.078 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: 9, replica: 6 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -225.934706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.934706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.934706 (E_RNA) where: Base-Base interactions energy: -77.438 where: short stacking energy: -68.809 Base-Backbone interact. energy: 0.264 local terms energy: -148.760462 where: bonds (distance) C4'-P energy: -43.362 bonds (distance) P-C4' energy: -42.239 flat angles C4'-P-C4' energy: -36.447 flat angles P-C4'-P energy: -29.125 tors. eta vs tors. theta energy: 2.412 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: 2 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -225.789117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.789117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.789117 (E_RNA) where: Base-Base interactions energy: -74.855 where: short stacking energy: -59.272 Base-Backbone interact. energy: -0.021 local terms energy: -150.913840 where: bonds (distance) C4'-P energy: -37.526 bonds (distance) P-C4' energy: -45.441 flat angles C4'-P-C4' energy: -41.264 flat angles P-C4'-P energy: -28.526 tors. eta vs tors. theta energy: 1.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -824.156782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.156782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.156782 (E_RNA) where: Base-Base interactions energy: -553.761 where: short stacking energy: -268.717 Base-Backbone interact. energy: -3.804 local terms energy: -266.591941 where: bonds (distance) C4'-P energy: -47.539 bonds (distance) P-C4' energy: -54.600 flat angles C4'-P-C4' energy: -57.258 flat angles P-C4'-P energy: -31.255 tors. eta vs tors. theta energy: -75.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -761.886054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.886054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.886054 (E_RNA) where: Base-Base interactions energy: -521.258 where: short stacking energy: -234.232 Base-Backbone interact. energy: -1.961 local terms energy: -238.667841 where: bonds (distance) C4'-P energy: -35.041 bonds (distance) P-C4' energy: -48.856 flat angles C4'-P-C4' energy: -56.441 flat angles P-C4'-P energy: -35.336 tors. eta vs tors. theta energy: -62.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -698.137501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.137501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.137501 (E_RNA) where: Base-Base interactions energy: -452.920 where: short stacking energy: -226.698 Base-Backbone interact. energy: 0.073 local terms energy: -245.290631 where: bonds (distance) C4'-P energy: -47.813 bonds (distance) P-C4' energy: -45.941 flat angles C4'-P-C4' energy: -54.279 flat angles P-C4'-P energy: -30.740 tors. eta vs tors. theta energy: -66.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -655.595448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.595448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.595448 (E_RNA) where: Base-Base interactions energy: -439.676 where: short stacking energy: -199.552 Base-Backbone interact. energy: -0.829 local terms energy: -215.090525 where: bonds (distance) C4'-P energy: -45.855 bonds (distance) P-C4' energy: -51.512 flat angles C4'-P-C4' energy: -37.082 flat angles P-C4'-P energy: -33.500 tors. eta vs tors. theta energy: -47.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -634.243534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.243534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.243534 (E_RNA) where: Base-Base interactions energy: -422.403 where: short stacking energy: -195.432 Base-Backbone interact. energy: -0.139 local terms energy: -211.701882 where: bonds (distance) C4'-P energy: -35.686 bonds (distance) P-C4' energy: -44.098 flat angles C4'-P-C4' energy: -46.734 flat angles P-C4'-P energy: -31.689 tors. eta vs tors. theta energy: -53.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -559.639585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.639585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.639585 (E_RNA) where: Base-Base interactions energy: -363.932 where: short stacking energy: -171.894 Base-Backbone interact. energy: -0.199 local terms energy: -195.508643 where: bonds (distance) C4'-P energy: -37.413 bonds (distance) P-C4' energy: -40.462 flat angles C4'-P-C4' energy: -39.823 flat angles P-C4'-P energy: -33.340 tors. eta vs tors. theta energy: -44.471 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: 5 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -354.436784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.436784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.436784 (E_RNA) where: Base-Base interactions energy: -200.208 where: short stacking energy: -120.102 Base-Backbone interact. energy: -0.126 local terms energy: -154.102027 where: bonds (distance) C4'-P energy: -33.065 bonds (distance) P-C4' energy: -44.042 flat angles C4'-P-C4' energy: -44.115 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -13.635 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: 9 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -306.777111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.777111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.777111 (E_RNA) where: Base-Base interactions energy: -158.729 where: short stacking energy: -93.127 Base-Backbone interact. energy: -0.986 local terms energy: -147.062448 where: bonds (distance) C4'-P energy: -45.102 bonds (distance) P-C4' energy: -38.927 flat angles C4'-P-C4' energy: -37.412 flat angles P-C4'-P energy: -12.955 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: 9, replica: 2 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -280.836091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.836091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.836091 (E_RNA) where: Base-Base interactions energy: -119.520 where: short stacking energy: -85.912 Base-Backbone interact. energy: -0.204 local terms energy: -161.112281 where: bonds (distance) C4'-P energy: -38.719 bonds (distance) P-C4' energy: -41.979 flat angles C4'-P-C4' energy: -38.260 flat angles P-C4'-P energy: -33.243 tors. eta vs tors. theta energy: -8.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -236.891844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.891844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.891844 (E_RNA) where: Base-Base interactions energy: -105.441 where: short stacking energy: -54.667 Base-Backbone interact. energy: -0.589 local terms energy: -130.861218 where: bonds (distance) C4'-P energy: -32.580 bonds (distance) P-C4' energy: -44.027 flat angles C4'-P-C4' energy: -39.171 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: 7.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -804.866173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.866173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.866173 (E_RNA) where: Base-Base interactions energy: -533.245 where: short stacking energy: -250.562 Base-Backbone interact. energy: -1.653 local terms energy: -269.967928 where: bonds (distance) C4'-P energy: -52.113 bonds (distance) P-C4' energy: -45.705 flat angles C4'-P-C4' energy: -56.818 flat angles P-C4'-P energy: -40.597 tors. eta vs tors. theta energy: -74.736 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: 3 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -756.710829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.710829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.710829 (E_RNA) where: Base-Base interactions energy: -504.182 where: short stacking energy: -213.714 Base-Backbone interact. energy: -2.405 local terms energy: -250.123434 where: bonds (distance) C4'-P energy: -55.164 bonds (distance) P-C4' energy: -51.666 flat angles C4'-P-C4' energy: -53.712 flat angles P-C4'-P energy: -31.372 tors. eta vs tors. theta energy: -58.210 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: 10 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -695.895270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.895270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.895270 (E_RNA) where: Base-Base interactions energy: -445.031 where: short stacking energy: -218.231 Base-Backbone interact. energy: -0.158 local terms energy: -250.705975 where: bonds (distance) C4'-P energy: -43.230 bonds (distance) P-C4' energy: -48.959 flat angles C4'-P-C4' energy: -54.549 flat angles P-C4'-P energy: -35.606 tors. eta vs tors. theta energy: -68.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -652.919962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.919962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.919962 (E_RNA) where: Base-Base interactions energy: -417.489 where: short stacking energy: -207.689 Base-Backbone interact. energy: -1.391 local terms energy: -234.040729 where: bonds (distance) C4'-P energy: -51.427 bonds (distance) P-C4' energy: -45.454 flat angles C4'-P-C4' energy: -51.130 flat angles P-C4'-P energy: -37.414 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -674.966622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.966622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.966622 (E_RNA) where: Base-Base interactions energy: -444.022 where: short stacking energy: -217.258 Base-Backbone interact. energy: -0.302 local terms energy: -230.643356 where: bonds (distance) C4'-P energy: -39.256 bonds (distance) P-C4' energy: -42.300 flat angles C4'-P-C4' energy: -54.041 flat angles P-C4'-P energy: -31.444 tors. eta vs tors. theta energy: -63.602 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: 1 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -529.128756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.128756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.128756 (E_RNA) where: Base-Base interactions energy: -331.996 where: short stacking energy: -155.601 Base-Backbone interact. energy: 0.966 local terms energy: -198.098801 where: bonds (distance) C4'-P energy: -33.633 bonds (distance) P-C4' energy: -48.834 flat angles C4'-P-C4' energy: -50.595 flat angles P-C4'-P energy: -27.106 tors. eta vs tors. theta energy: -37.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -350.406667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.406667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.406667 (E_RNA) where: Base-Base interactions energy: -206.767 where: short stacking energy: -105.163 Base-Backbone interact. energy: -1.224 local terms energy: -142.415888 where: bonds (distance) C4'-P energy: -35.794 bonds (distance) P-C4' energy: -56.151 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -19.338 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: 8, replica: 9 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -343.894613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.894613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.894613 (E_RNA) where: Base-Base interactions energy: -191.005 where: short stacking energy: -110.894 Base-Backbone interact. energy: 6.122 local terms energy: -159.012036 where: bonds (distance) C4'-P energy: -46.714 bonds (distance) P-C4' energy: -40.873 flat angles C4'-P-C4' energy: -43.925 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -8.407 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: 2 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -222.610248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.610248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.610248 (E_RNA) where: Base-Base interactions energy: -68.147 where: short stacking energy: -59.724 Base-Backbone interact. energy: -0.005 local terms energy: -154.458933 where: bonds (distance) C4'-P energy: -46.755 bonds (distance) P-C4' energy: -36.881 flat angles C4'-P-C4' energy: -43.679 flat angles P-C4'-P energy: -29.233 tors. eta vs tors. theta energy: 2.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -266.645161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.645161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.645161 (E_RNA) where: Base-Base interactions energy: -127.723 where: short stacking energy: -83.853 Base-Backbone interact. energy: 0.822 local terms energy: -139.744136 where: bonds (distance) C4'-P energy: -46.778 bonds (distance) P-C4' energy: -39.795 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: 0.582 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: 1, replica: 7 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -805.094407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.094407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.094407 (E_RNA) where: Base-Base interactions energy: -527.188 where: short stacking energy: -248.931 Base-Backbone interact. energy: -0.350 local terms energy: -277.556447 where: bonds (distance) C4'-P energy: -47.805 bonds (distance) P-C4' energy: -57.931 flat angles C4'-P-C4' energy: -57.858 flat angles P-C4'-P energy: -34.869 tors. eta vs tors. theta energy: -79.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -764.925055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.925055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.925055 (E_RNA) where: Base-Base interactions energy: -533.621 where: short stacking energy: -219.524 Base-Backbone interact. energy: -2.125 local terms energy: -229.178730 where: bonds (distance) C4'-P energy: -46.204 bonds (distance) P-C4' energy: -47.083 flat angles C4'-P-C4' energy: -50.059 flat angles P-C4'-P energy: -29.566 tors. eta vs tors. theta energy: -56.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -722.706351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.706351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.706351 (E_RNA) where: Base-Base interactions energy: -470.873 where: short stacking energy: -244.147 Base-Backbone interact. energy: -0.244 local terms energy: -251.589177 where: bonds (distance) C4'-P energy: -50.294 bonds (distance) P-C4' energy: -39.579 flat angles C4'-P-C4' energy: -51.783 flat angles P-C4'-P energy: -34.807 tors. eta vs tors. theta energy: -75.126 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: 4, replica: 8 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -629.478221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.478221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.478221 (E_RNA) where: Base-Base interactions energy: -397.310 where: short stacking energy: -197.311 Base-Backbone interact. energy: -1.406 local terms energy: -230.761764 where: bonds (distance) C4'-P energy: -38.875 bonds (distance) P-C4' energy: -43.855 flat angles C4'-P-C4' energy: -51.671 flat angles P-C4'-P energy: -37.850 tors. eta vs tors. theta energy: -58.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -677.780974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.780974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.780974 (E_RNA) where: Base-Base interactions energy: -452.621 where: short stacking energy: -218.390 Base-Backbone interact. energy: 4.047 local terms energy: -229.207520 where: bonds (distance) C4'-P energy: -45.941 bonds (distance) P-C4' energy: -37.668 flat angles C4'-P-C4' energy: -52.727 flat angles P-C4'-P energy: -38.788 tors. eta vs tors. theta energy: -54.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -525.457445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.457445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.457445 (E_RNA) where: Base-Base interactions energy: -318.737 where: short stacking energy: -170.785 Base-Backbone interact. energy: -0.549 local terms energy: -206.170861 where: bonds (distance) C4'-P energy: -45.692 bonds (distance) P-C4' energy: -41.442 flat angles C4'-P-C4' energy: -46.581 flat angles P-C4'-P energy: -25.214 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: 7, replica: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -337.830572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.830572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.830572 (E_RNA) where: Base-Base interactions energy: -168.686 where: short stacking energy: -97.431 Base-Backbone interact. energy: 2.689 local terms energy: -171.833653 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -45.193 flat angles C4'-P-C4' energy: -50.634 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -21.131 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: 9 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -344.547381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.547381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.547381 (E_RNA) where: Base-Base interactions energy: -185.500 where: short stacking energy: -111.306 Base-Backbone interact. energy: -0.197 local terms energy: -158.849593 where: bonds (distance) C4'-P energy: -43.372 bonds (distance) P-C4' energy: -48.419 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -13.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -278.779508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.779508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.779508 (E_RNA) where: Base-Base interactions energy: -120.090 where: short stacking energy: -65.846 Base-Backbone interact. energy: -0.487 local terms energy: -158.201800 where: bonds (distance) C4'-P energy: -48.188 bonds (distance) P-C4' energy: -43.596 flat angles C4'-P-C4' energy: -38.319 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -2.516 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: 2 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -205.772652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.772652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.772652 (E_RNA) where: Base-Base interactions energy: -71.984 where: short stacking energy: -39.428 Base-Backbone interact. energy: -0.788 local terms energy: -133.000511 where: bonds (distance) C4'-P energy: -39.201 bonds (distance) P-C4' energy: -45.402 flat angles C4'-P-C4' energy: -42.802 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: 12.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -794.405703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.405703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.405703 (E_RNA) where: Base-Base interactions energy: -550.285 where: short stacking energy: -255.473 Base-Backbone interact. energy: -0.653 local terms energy: -243.467226 where: bonds (distance) C4'-P energy: -46.837 bonds (distance) P-C4' energy: -45.878 flat angles C4'-P-C4' energy: -54.851 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -73.810 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: 3 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -745.908330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.908330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.908330 (E_RNA) where: Base-Base interactions energy: -498.009 where: short stacking energy: -216.037 Base-Backbone interact. energy: -2.219 local terms energy: -245.680747 where: bonds (distance) C4'-P energy: -47.697 bonds (distance) P-C4' energy: -51.060 flat angles C4'-P-C4' energy: -52.421 flat angles P-C4'-P energy: -34.252 tors. eta vs tors. theta energy: -60.251 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: 10 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -679.950241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.950241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.950241 (E_RNA) where: Base-Base interactions energy: -442.840 where: short stacking energy: -198.150 Base-Backbone interact. energy: -1.567 local terms energy: -235.543639 where: bonds (distance) C4'-P energy: -45.981 bonds (distance) P-C4' energy: -53.869 flat angles C4'-P-C4' energy: -48.836 flat angles P-C4'-P energy: -28.027 tors. eta vs tors. theta energy: -58.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -689.175041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.175041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.175041 (E_RNA) where: Base-Base interactions energy: -461.270 where: short stacking energy: -215.461 Base-Backbone interact. energy: -0.771 local terms energy: -227.134051 where: bonds (distance) C4'-P energy: -37.414 bonds (distance) P-C4' energy: -44.763 flat angles C4'-P-C4' energy: -47.249 flat angles P-C4'-P energy: -37.846 tors. eta vs tors. theta energy: -59.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -610.095676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.095676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.095676 (E_RNA) where: Base-Base interactions energy: -379.641 where: short stacking energy: -173.623 Base-Backbone interact. energy: 2.333 local terms energy: -232.786794 where: bonds (distance) C4'-P energy: -44.810 bonds (distance) P-C4' energy: -51.843 flat angles C4'-P-C4' energy: -51.568 flat angles P-C4'-P energy: -30.661 tors. eta vs tors. theta energy: -53.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -507.721514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.721514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.721514 (E_RNA) where: Base-Base interactions energy: -308.618 where: short stacking energy: -173.750 Base-Backbone interact. energy: -1.139 local terms energy: -197.964343 where: bonds (distance) C4'-P energy: -40.217 bonds (distance) P-C4' energy: -47.340 flat angles C4'-P-C4' energy: -43.092 flat angles P-C4'-P energy: -30.072 tors. eta vs tors. theta energy: -37.242 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: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -340.933512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.933512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.933512 (E_RNA) where: Base-Base interactions energy: -180.337 where: short stacking energy: -117.617 Base-Backbone interact. energy: 3.548 local terms energy: -164.144889 where: bonds (distance) C4'-P energy: -41.948 bonds (distance) P-C4' energy: -40.808 flat angles C4'-P-C4' energy: -39.554 flat angles P-C4'-P energy: -31.084 tors. eta vs tors. theta energy: -10.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -404.754319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.754319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.754319 (E_RNA) where: Base-Base interactions energy: -237.888 where: short stacking energy: -129.020 Base-Backbone interact. energy: -0.790 local terms energy: -166.076337 where: bonds (distance) C4'-P energy: -39.408 bonds (distance) P-C4' energy: -40.772 flat angles C4'-P-C4' energy: -35.191 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -27.200 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: 399 Temperature: 1.300000 Total energy: -302.799919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.799919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.799919 (E_RNA) where: Base-Base interactions energy: -165.390 where: short stacking energy: -91.101 Base-Backbone interact. energy: 4.670 local terms energy: -142.080226 where: bonds (distance) C4'-P energy: -37.197 bonds (distance) P-C4' energy: -36.174 flat angles C4'-P-C4' energy: -34.465 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -9.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -212.396299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.396299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.396299 (E_RNA) where: Base-Base interactions energy: -85.015 where: short stacking energy: -63.017 Base-Backbone interact. energy: -0.223 local terms energy: -127.157973 where: bonds (distance) C4'-P energy: -39.953 bonds (distance) P-C4' energy: -37.875 flat angles C4'-P-C4' energy: -35.546 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: 12.080 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: 1, replica: 7 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -795.875126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.875126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.875126 (E_RNA) where: Base-Base interactions energy: -529.965 where: short stacking energy: -257.729 Base-Backbone interact. energy: -1.182 local terms energy: -264.727815 where: bonds (distance) C4'-P energy: -50.157 bonds (distance) P-C4' energy: -47.974 flat angles C4'-P-C4' energy: -56.043 flat angles P-C4'-P energy: -33.271 tors. eta vs tors. theta energy: -77.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -740.806154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.806154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.806154 (E_RNA) where: Base-Base interactions energy: -504.665 where: short stacking energy: -206.252 Base-Backbone interact. energy: -0.105 local terms energy: -236.036582 where: bonds (distance) C4'-P energy: -54.174 bonds (distance) P-C4' energy: -48.609 flat angles C4'-P-C4' energy: -46.174 flat angles P-C4'-P energy: -31.376 tors. eta vs tors. theta energy: -55.704 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: 10 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -687.203806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.203806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.203806 (E_RNA) where: Base-Base interactions energy: -442.515 where: short stacking energy: -214.765 Base-Backbone interact. energy: -0.292 local terms energy: -244.397572 where: bonds (distance) C4'-P energy: -48.265 bonds (distance) P-C4' energy: -50.100 flat angles C4'-P-C4' energy: -49.059 flat angles P-C4'-P energy: -34.851 tors. eta vs tors. theta energy: -62.123 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: 4 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -699.361291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.361291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.361291 (E_RNA) where: Base-Base interactions energy: -469.715 where: short stacking energy: -208.356 Base-Backbone interact. energy: 1.488 local terms energy: -231.134475 where: bonds (distance) C4'-P energy: -46.561 bonds (distance) P-C4' energy: -49.382 flat angles C4'-P-C4' energy: -41.125 flat angles P-C4'-P energy: -32.516 tors. eta vs tors. theta energy: -61.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -578.516690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.516690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.516690 (E_RNA) where: Base-Base interactions energy: -350.179 where: short stacking energy: -168.547 Base-Backbone interact. energy: -2.751 local terms energy: -225.586817 where: bonds (distance) C4'-P energy: -47.369 bonds (distance) P-C4' energy: -48.621 flat angles C4'-P-C4' energy: -39.472 flat angles P-C4'-P energy: -38.485 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: 6, replica: 1 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -513.874306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.874306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.874306 (E_RNA) where: Base-Base interactions energy: -319.164 where: short stacking energy: -144.896 Base-Backbone interact. energy: -1.307 local terms energy: -193.402937 where: bonds (distance) C4'-P energy: -46.385 bonds (distance) P-C4' energy: -42.103 flat angles C4'-P-C4' energy: -48.649 flat angles P-C4'-P energy: -22.827 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: 7, replica: 9 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -383.255950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.255950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.255950 (E_RNA) where: Base-Base interactions energy: -200.932 where: short stacking energy: -115.861 Base-Backbone interact. energy: -1.006 local terms energy: -181.318253 where: bonds (distance) C4'-P energy: -52.518 bonds (distance) P-C4' energy: -35.605 flat angles C4'-P-C4' energy: -38.228 flat angles P-C4'-P energy: -35.124 tors. eta vs tors. theta energy: -19.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -311.989045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.989045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.989045 (E_RNA) where: Base-Base interactions energy: -161.101 where: short stacking energy: -100.196 Base-Backbone interact. energy: -0.297 local terms energy: -150.591456 where: bonds (distance) C4'-P energy: -33.063 bonds (distance) P-C4' energy: -37.079 flat angles C4'-P-C4' energy: -43.831 flat angles P-C4'-P energy: -29.350 tors. eta vs tors. theta energy: -7.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -295.499494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.499494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.499494 (E_RNA) where: Base-Base interactions energy: -133.906 where: short stacking energy: -81.474 Base-Backbone interact. energy: 1.149 local terms energy: -162.743356 where: bonds (distance) C4'-P energy: -33.395 bonds (distance) P-C4' energy: -43.648 flat angles C4'-P-C4' energy: -47.432 flat angles P-C4'-P energy: -29.065 tors. eta vs tors. theta energy: -9.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -277.937368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.937368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.937368 (E_RNA) where: Base-Base interactions energy: -148.194 where: short stacking energy: -81.189 Base-Backbone interact. energy: 3.027 local terms energy: -132.769879 where: bonds (distance) C4'-P energy: -39.932 bonds (distance) P-C4' energy: -36.622 flat angles C4'-P-C4' energy: -35.092 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -4.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -793.717657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.717657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.717657 (E_RNA) where: Base-Base interactions energy: -515.275 where: short stacking energy: -226.612 Base-Backbone interact. energy: 0.166 local terms energy: -278.608375 where: bonds (distance) C4'-P energy: -52.760 bonds (distance) P-C4' energy: -55.576 flat angles C4'-P-C4' energy: -59.647 flat angles P-C4'-P energy: -38.495 tors. eta vs tors. theta energy: -72.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -715.578732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.578732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.578732 (E_RNA) where: Base-Base interactions energy: -455.227 where: short stacking energy: -248.161 Base-Backbone interact. energy: -0.381 local terms energy: -259.970618 where: bonds (distance) C4'-P energy: -43.567 bonds (distance) P-C4' energy: -51.674 flat angles C4'-P-C4' energy: -59.720 flat angles P-C4'-P energy: -27.858 tors. eta vs tors. theta energy: -77.152 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: 3 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -742.269478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.269478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.269478 (E_RNA) where: Base-Base interactions energy: -513.624 where: short stacking energy: -219.299 Base-Backbone interact. energy: -0.909 local terms energy: -227.736624 where: bonds (distance) C4'-P energy: -49.261 bonds (distance) P-C4' energy: -42.185 flat angles C4'-P-C4' energy: -53.194 flat angles P-C4'-P energy: -27.917 tors. eta vs tors. theta energy: -55.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -705.777788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.777788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.777788 (E_RNA) where: Base-Base interactions energy: -472.056 where: short stacking energy: -225.269 Base-Backbone interact. energy: -0.335 local terms energy: -233.387106 where: bonds (distance) C4'-P energy: -39.636 bonds (distance) P-C4' energy: -49.315 flat angles C4'-P-C4' energy: -48.391 flat angles P-C4'-P energy: -35.775 tors. eta vs tors. theta energy: -60.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -631.261487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.261487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.261487 (E_RNA) where: Base-Base interactions energy: -410.983 where: short stacking energy: -178.017 Base-Backbone interact. energy: -0.159 local terms energy: -220.119472 where: bonds (distance) C4'-P energy: -55.189 bonds (distance) P-C4' energy: -39.156 flat angles C4'-P-C4' energy: -47.335 flat angles P-C4'-P energy: -28.616 tors. eta vs tors. theta energy: -49.824 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: 1 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -510.003212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.003212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.003212 (E_RNA) where: Base-Base interactions energy: -308.151 where: short stacking energy: -165.297 Base-Backbone interact. energy: 1.053 local terms energy: -202.904706 where: bonds (distance) C4'-P energy: -39.762 bonds (distance) P-C4' energy: -46.203 flat angles C4'-P-C4' energy: -46.888 flat angles P-C4'-P energy: -31.637 tors. eta vs tors. theta energy: -38.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -381.045326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.045326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.045326 (E_RNA) where: Base-Base interactions energy: -221.503 where: short stacking energy: -125.656 Base-Backbone interact. energy: -0.667 local terms energy: -158.875357 where: bonds (distance) C4'-P energy: -37.242 bonds (distance) P-C4' energy: -42.350 flat angles C4'-P-C4' energy: -43.000 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -14.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -315.279191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.279191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.279191 (E_RNA) where: Base-Base interactions energy: -150.654 where: short stacking energy: -97.015 Base-Backbone interact. energy: -0.986 local terms energy: -163.638974 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -45.783 flat angles C4'-P-C4' energy: -36.628 flat angles P-C4'-P energy: -28.377 tors. eta vs tors. theta energy: -13.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -290.062483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.062483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.062483 (E_RNA) where: Base-Base interactions energy: -136.782 where: short stacking energy: -87.061 Base-Backbone interact. energy: -1.633 local terms energy: -151.646966 where: bonds (distance) C4'-P energy: -32.612 bonds (distance) P-C4' energy: -40.506 flat angles C4'-P-C4' energy: -36.788 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -17.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -271.221981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.221981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.221981 (E_RNA) where: Base-Base interactions energy: -127.008 where: short stacking energy: -71.094 Base-Backbone interact. energy: -0.391 local terms energy: -143.823553 where: bonds (distance) C4'-P energy: -46.386 bonds (distance) P-C4' energy: -46.263 flat angles C4'-P-C4' energy: -36.539 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: 2.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -788.839564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.839564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.839564 (E_RNA) where: Base-Base interactions energy: -521.811 where: short stacking energy: -249.496 Base-Backbone interact. energy: -1.301 local terms energy: -265.727774 where: bonds (distance) C4'-P energy: -49.729 bonds (distance) P-C4' energy: -52.928 flat angles C4'-P-C4' energy: -53.991 flat angles P-C4'-P energy: -36.754 tors. eta vs tors. theta energy: -72.326 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: 2, replica: 10 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -720.425235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.425235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.425235 (E_RNA) where: Base-Base interactions energy: -466.713 where: short stacking energy: -225.766 Base-Backbone interact. energy: 1.519 local terms energy: -255.231143 where: bonds (distance) C4'-P energy: -41.838 bonds (distance) P-C4' energy: -55.460 flat angles C4'-P-C4' energy: -60.617 flat angles P-C4'-P energy: -35.577 tors. eta vs tors. theta energy: -61.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -747.781533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.781533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.781533 (E_RNA) where: Base-Base interactions energy: -509.948 where: short stacking energy: -219.230 Base-Backbone interact. energy: -1.041 local terms energy: -236.792644 where: bonds (distance) C4'-P energy: -42.362 bonds (distance) P-C4' energy: -51.247 flat angles C4'-P-C4' energy: -54.273 flat angles P-C4'-P energy: -32.653 tors. eta vs tors. theta energy: -56.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -684.189229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.189229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.189229 (E_RNA) where: Base-Base interactions energy: -450.597 where: short stacking energy: -203.534 Base-Backbone interact. energy: -1.859 local terms energy: -231.733940 where: bonds (distance) C4'-P energy: -40.019 bonds (distance) P-C4' energy: -51.358 flat angles C4'-P-C4' energy: -55.350 flat angles P-C4'-P energy: -40.767 tors. eta vs tors. theta energy: -44.240 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: 8 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -615.023042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.023042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.023042 (E_RNA) where: Base-Base interactions energy: -378.090 where: short stacking energy: -189.047 Base-Backbone interact. energy: -0.012 local terms energy: -236.920508 where: bonds (distance) C4'-P energy: -51.924 bonds (distance) P-C4' energy: -42.615 flat angles C4'-P-C4' energy: -53.522 flat angles P-C4'-P energy: -27.390 tors. eta vs tors. theta energy: -61.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -514.452877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.452877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.452877 (E_RNA) where: Base-Base interactions energy: -318.230 where: short stacking energy: -153.064 Base-Backbone interact. energy: -1.122 local terms energy: -195.100675 where: bonds (distance) C4'-P energy: -38.387 bonds (distance) P-C4' energy: -54.483 flat angles C4'-P-C4' energy: -50.339 flat angles P-C4'-P energy: -28.594 tors. eta vs tors. theta energy: -23.298 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: 9 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -428.010980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.010980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.010980 (E_RNA) where: Base-Base interactions energy: -249.012 where: short stacking energy: -121.800 Base-Backbone interact. energy: 0.438 local terms energy: -179.436766 where: bonds (distance) C4'-P energy: -44.526 bonds (distance) P-C4' energy: -43.969 flat angles C4'-P-C4' energy: -40.100 flat angles P-C4'-P energy: -27.412 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: 402 Temperature: 1.250000 Total energy: -313.258718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.258718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.258718 (E_RNA) where: Base-Base interactions energy: -154.755 where: short stacking energy: -109.940 Base-Backbone interact. energy: 0.198 local terms energy: -158.702136 where: bonds (distance) C4'-P energy: -34.648 bonds (distance) P-C4' energy: -41.575 flat angles C4'-P-C4' energy: -41.133 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -17.581 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: 5 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -281.547819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.547819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.547819 (E_RNA) where: Base-Base interactions energy: -137.324 where: short stacking energy: -82.802 Base-Backbone interact. energy: -0.297 local terms energy: -143.926382 where: bonds (distance) C4'-P energy: -33.949 bonds (distance) P-C4' energy: -53.075 flat angles C4'-P-C4' energy: -38.684 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: 3.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -285.048676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.048676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.048676 (E_RNA) where: Base-Base interactions energy: -151.815 where: short stacking energy: -94.272 Base-Backbone interact. energy: 2.908 local terms energy: -136.142566 where: bonds (distance) C4'-P energy: -30.564 bonds (distance) P-C4' energy: -43.488 flat angles C4'-P-C4' energy: -37.053 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -3.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -813.675773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.675773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.675773 (E_RNA) where: Base-Base interactions energy: -546.007 where: short stacking energy: -252.891 Base-Backbone interact. energy: -0.057 local terms energy: -267.612307 where: bonds (distance) C4'-P energy: -51.876 bonds (distance) P-C4' energy: -48.314 flat angles C4'-P-C4' energy: -54.230 flat angles P-C4'-P energy: -37.968 tors. eta vs tors. theta energy: -75.225 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: 3 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -760.807326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.807326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.807326 (E_RNA) where: Base-Base interactions energy: -520.760 where: short stacking energy: -236.749 Base-Backbone interact. energy: 0.911 local terms energy: -240.958284 where: bonds (distance) C4'-P energy: -42.668 bonds (distance) P-C4' energy: -54.046 flat angles C4'-P-C4' energy: -53.738 flat angles P-C4'-P energy: -30.807 tors. eta vs tors. theta energy: -59.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -708.213108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.213108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.213108 (E_RNA) where: Base-Base interactions energy: -474.039 where: short stacking energy: -238.432 Base-Backbone interact. energy: -0.474 local terms energy: -233.700785 where: bonds (distance) C4'-P energy: -39.764 bonds (distance) P-C4' energy: -44.798 flat angles C4'-P-C4' energy: -55.430 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -74.205 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: 4, replica: 4 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -683.701851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.701851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.701851 (E_RNA) where: Base-Base interactions energy: -465.908 where: short stacking energy: -195.894 Base-Backbone interact. energy: -1.254 local terms energy: -216.540245 where: bonds (distance) C4'-P energy: -44.601 bonds (distance) P-C4' energy: -38.850 flat angles C4'-P-C4' energy: -49.565 flat angles P-C4'-P energy: -37.170 tors. eta vs tors. theta energy: -46.355 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: 8 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -620.392253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.392253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.392253 (E_RNA) where: Base-Base interactions energy: -403.691 where: short stacking energy: -203.689 Base-Backbone interact. energy: -0.155 local terms energy: -216.546372 where: bonds (distance) C4'-P energy: -42.117 bonds (distance) P-C4' energy: -41.260 flat angles C4'-P-C4' energy: -43.477 flat angles P-C4'-P energy: -29.166 tors. eta vs tors. theta energy: -60.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -514.317054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.317054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.317054 (E_RNA) where: Base-Base interactions energy: -300.724 where: short stacking energy: -151.406 Base-Backbone interact. energy: -2.145 local terms energy: -211.447787 where: bonds (distance) C4'-P energy: -49.032 bonds (distance) P-C4' energy: -49.726 flat angles C4'-P-C4' energy: -44.909 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -40.319 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: 7, replica: 9 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -453.345934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.345934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.345934 (E_RNA) where: Base-Base interactions energy: -262.029 where: short stacking energy: -135.136 Base-Backbone interact. energy: -1.136 local terms energy: -190.181476 where: bonds (distance) C4'-P energy: -42.971 bonds (distance) P-C4' energy: -51.515 flat angles C4'-P-C4' energy: -43.173 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -25.058 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: 5 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -280.991283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.991283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.991283 (E_RNA) where: Base-Base interactions energy: -144.353 where: short stacking energy: -85.639 Base-Backbone interact. energy: 0.972 local terms energy: -137.610521 where: bonds (distance) C4'-P energy: -31.164 bonds (distance) P-C4' energy: -51.505 flat angles C4'-P-C4' energy: -37.255 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: 6.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -287.356871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.356871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.356871 (E_RNA) where: Base-Base interactions energy: -160.102 where: short stacking energy: -90.264 Base-Backbone interact. energy: 0.795 local terms energy: -128.049913 where: bonds (distance) C4'-P energy: -33.746 bonds (distance) P-C4' energy: -43.709 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: 3.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -275.195462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.195462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.195462 (E_RNA) where: Base-Base interactions energy: -129.851 where: short stacking energy: -80.272 Base-Backbone interact. energy: 0.249 local terms energy: -145.593846 where: bonds (distance) C4'-P energy: -39.004 bonds (distance) P-C4' energy: -45.537 flat angles C4'-P-C4' energy: -41.638 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -6.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -793.539938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.539938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.539938 (E_RNA) where: Base-Base interactions energy: -536.985 where: short stacking energy: -253.647 Base-Backbone interact. energy: -0.406 local terms energy: -256.148258 where: bonds (distance) C4'-P energy: -41.031 bonds (distance) P-C4' energy: -49.516 flat angles C4'-P-C4' energy: -53.756 flat angles P-C4'-P energy: -40.379 tors. eta vs tors. theta energy: -71.466 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: 3 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -775.878592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.878592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.878592 (E_RNA) where: Base-Base interactions energy: -528.781 where: short stacking energy: -222.349 Base-Backbone interact. energy: -2.688 local terms energy: -244.409757 where: bonds (distance) C4'-P energy: -41.658 bonds (distance) P-C4' energy: -46.235 flat angles C4'-P-C4' energy: -55.477 flat angles P-C4'-P energy: -36.165 tors. eta vs tors. theta energy: -64.875 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: 10 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -704.093809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.093809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.093809 (E_RNA) where: Base-Base interactions energy: -452.107 where: short stacking energy: -219.980 Base-Backbone interact. energy: 0.590 local terms energy: -252.577060 where: bonds (distance) C4'-P energy: -52.261 bonds (distance) P-C4' energy: -45.425 flat angles C4'-P-C4' energy: -48.355 flat angles P-C4'-P energy: -34.926 tors. eta vs tors. theta energy: -71.610 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: 4 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -643.502620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.502620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.502620 (E_RNA) where: Base-Base interactions energy: -425.977 where: short stacking energy: -194.002 Base-Backbone interact. energy: 0.599 local terms energy: -218.124871 where: bonds (distance) C4'-P energy: -40.141 bonds (distance) P-C4' energy: -48.560 flat angles C4'-P-C4' energy: -51.517 flat angles P-C4'-P energy: -28.861 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -609.940711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.940711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.940711 (E_RNA) where: Base-Base interactions energy: -386.046 where: short stacking energy: -184.459 Base-Backbone interact. energy: 1.945 local terms energy: -225.839676 where: bonds (distance) C4'-P energy: -52.036 bonds (distance) P-C4' energy: -50.626 flat angles C4'-P-C4' energy: -49.508 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -46.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -514.595207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.595207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.595207 (E_RNA) where: Base-Base interactions energy: -305.874 where: short stacking energy: -150.645 Base-Backbone interact. energy: 0.825 local terms energy: -209.546827 where: bonds (distance) C4'-P energy: -45.302 bonds (distance) P-C4' energy: -44.628 flat angles C4'-P-C4' energy: -43.064 flat angles P-C4'-P energy: -33.321 tors. eta vs tors. theta energy: -43.231 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: 9 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -456.403841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.403841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.403841 (E_RNA) where: Base-Base interactions energy: -267.581 where: short stacking energy: -138.989 Base-Backbone interact. energy: 1.142 local terms energy: -189.964630 where: bonds (distance) C4'-P energy: -45.016 bonds (distance) P-C4' energy: -42.792 flat angles C4'-P-C4' energy: -46.691 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -30.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -316.578235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.578235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.578235 (E_RNA) where: Base-Base interactions energy: -157.982 where: short stacking energy: -105.254 Base-Backbone interact. energy: 1.516 local terms energy: -160.112735 where: bonds (distance) C4'-P energy: -42.355 bonds (distance) P-C4' energy: -42.341 flat angles C4'-P-C4' energy: -40.726 flat angles P-C4'-P energy: -32.109 tors. eta vs tors. theta energy: -2.582 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: 404 Temperature: 1.300000 Total energy: -298.799055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.799055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.799055 (E_RNA) where: Base-Base interactions energy: -154.395 where: short stacking energy: -87.826 Base-Backbone interact. energy: -0.452 local terms energy: -143.951958 where: bonds (distance) C4'-P energy: -32.045 bonds (distance) P-C4' energy: -42.575 flat angles C4'-P-C4' energy: -35.494 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -10.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -268.900362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.900362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.900362 (E_RNA) where: Base-Base interactions energy: -127.904 where: short stacking energy: -86.473 Base-Backbone interact. energy: -0.459 local terms energy: -140.537928 where: bonds (distance) C4'-P energy: -41.024 bonds (distance) P-C4' energy: -45.267 flat angles C4'-P-C4' energy: -22.019 flat angles P-C4'-P energy: -32.332 tors. eta vs tors. theta energy: 0.103 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: 405 Temperature: 0.900000 Total energy: -786.949334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.949334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.949334 (E_RNA) where: Base-Base interactions energy: -515.261 where: short stacking energy: -245.355 Base-Backbone interact. energy: -0.400 local terms energy: -271.288663 where: bonds (distance) C4'-P energy: -55.865 bonds (distance) P-C4' energy: -45.885 flat angles C4'-P-C4' energy: -55.488 flat angles P-C4'-P energy: -36.709 tors. eta vs tors. theta energy: -77.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -776.765615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.765615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.765615 (E_RNA) where: Base-Base interactions energy: -544.825 where: short stacking energy: -218.530 Base-Backbone interact. energy: -0.749 local terms energy: -231.191826 where: bonds (distance) C4'-P energy: -34.215 bonds (distance) P-C4' energy: -47.997 flat angles C4'-P-C4' energy: -54.876 flat angles P-C4'-P energy: -36.993 tors. eta vs tors. theta energy: -57.111 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: 10 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -722.628366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.628366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.628366 (E_RNA) where: Base-Base interactions energy: -464.731 where: short stacking energy: -231.833 Base-Backbone interact. energy: -0.188 local terms energy: -257.709544 where: bonds (distance) C4'-P energy: -40.037 bonds (distance) P-C4' energy: -49.447 flat angles C4'-P-C4' energy: -62.184 flat angles P-C4'-P energy: -30.836 tors. eta vs tors. theta energy: -75.206 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: 8 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -658.198737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.198737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.198737 (E_RNA) where: Base-Base interactions energy: -432.375 where: short stacking energy: -205.783 Base-Backbone interact. energy: -0.344 local terms energy: -225.478784 where: bonds (distance) C4'-P energy: -41.225 bonds (distance) P-C4' energy: -44.282 flat angles C4'-P-C4' energy: -49.835 flat angles P-C4'-P energy: -30.805 tors. eta vs tors. theta energy: -59.331 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: 5, replica: 4 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -621.549659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.549659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.549659 (E_RNA) where: Base-Base interactions energy: -406.735 where: short stacking energy: -180.507 Base-Backbone interact. energy: -1.621 local terms energy: -213.193952 where: bonds (distance) C4'-P energy: -44.042 bonds (distance) P-C4' energy: -49.410 flat angles C4'-P-C4' energy: -45.854 flat angles P-C4'-P energy: -30.852 tors. eta vs tors. theta energy: -43.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -482.125037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.125037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.125037 (E_RNA) where: Base-Base interactions energy: -278.407 where: short stacking energy: -142.560 Base-Backbone interact. energy: -1.472 local terms energy: -202.246099 where: bonds (distance) C4'-P energy: -47.475 bonds (distance) P-C4' energy: -43.989 flat angles C4'-P-C4' energy: -46.495 flat angles P-C4'-P energy: -37.277 tors. eta vs tors. theta energy: -27.010 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: 1 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -462.582656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.582656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.582656 (E_RNA) where: Base-Base interactions energy: -273.037 where: short stacking energy: -140.331 Base-Backbone interact. energy: -0.935 local terms energy: -188.610173 where: bonds (distance) C4'-P energy: -42.027 bonds (distance) P-C4' energy: -47.997 flat angles C4'-P-C4' energy: -36.937 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -35.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -301.833480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.833480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.833480 (E_RNA) where: Base-Base interactions energy: -154.930 where: short stacking energy: -113.491 Base-Backbone interact. energy: -0.928 local terms energy: -145.975907 where: bonds (distance) C4'-P energy: -30.927 bonds (distance) P-C4' energy: -31.511 flat angles C4'-P-C4' energy: -44.914 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -20.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -322.230800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.230800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.230800 (E_RNA) where: Base-Base interactions energy: -160.073 where: short stacking energy: -95.333 Base-Backbone interact. energy: 2.213 local terms energy: -164.370901 where: bonds (distance) C4'-P energy: -39.676 bonds (distance) P-C4' energy: -50.047 flat angles C4'-P-C4' energy: -39.875 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -8.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -257.147971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.147971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.147971 (E_RNA) where: Base-Base interactions energy: -110.579 where: short stacking energy: -67.792 Base-Backbone interact. energy: -0.944 local terms energy: -145.624072 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -51.881 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -4.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -789.942485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.942485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.942485 (E_RNA) where: Base-Base interactions energy: -526.795 where: short stacking energy: -246.845 Base-Backbone interact. energy: -0.299 local terms energy: -262.848175 where: bonds (distance) C4'-P energy: -44.912 bonds (distance) P-C4' energy: -54.177 flat angles C4'-P-C4' energy: -59.925 flat angles P-C4'-P energy: -33.341 tors. eta vs tors. theta energy: -70.493 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: 3 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -771.177676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.177676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.177676 (E_RNA) where: Base-Base interactions energy: -516.261 where: short stacking energy: -248.751 Base-Backbone interact. energy: -1.385 local terms energy: -253.532285 where: bonds (distance) C4'-P energy: -39.961 bonds (distance) P-C4' energy: -56.497 flat angles C4'-P-C4' energy: -54.914 flat angles P-C4'-P energy: -30.912 tors. eta vs tors. theta energy: -71.249 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: 406 Temperature: 1.000000 Total energy: -665.170268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.170268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.170268 (E_RNA) where: Base-Base interactions energy: -421.692 where: short stacking energy: -193.908 Base-Backbone interact. energy: -1.329 local terms energy: -242.148530 where: bonds (distance) C4'-P energy: -52.427 bonds (distance) P-C4' energy: -56.817 flat angles C4'-P-C4' energy: -48.939 flat angles P-C4'-P energy: -27.689 tors. eta vs tors. theta energy: -56.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -667.529694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.529694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.529694 (E_RNA) where: Base-Base interactions energy: -428.973 where: short stacking energy: -205.883 Base-Backbone interact. energy: -0.820 local terms energy: -237.736411 where: bonds (distance) C4'-P energy: -45.957 bonds (distance) P-C4' energy: -45.421 flat angles C4'-P-C4' energy: -55.347 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -64.179 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: 4 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -626.495921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.495921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.495921 (E_RNA) where: Base-Base interactions energy: -420.941 where: short stacking energy: -172.412 Base-Backbone interact. energy: -0.741 local terms energy: -204.813343 where: bonds (distance) C4'-P energy: -37.772 bonds (distance) P-C4' energy: -47.078 flat angles C4'-P-C4' energy: -37.600 flat angles P-C4'-P energy: -34.718 tors. eta vs tors. theta energy: -47.646 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: 9 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -467.308463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.308463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.308463 (E_RNA) where: Base-Base interactions energy: -283.377 where: short stacking energy: -126.343 Base-Backbone interact. energy: -0.516 local terms energy: -183.414937 where: bonds (distance) C4'-P energy: -52.930 bonds (distance) P-C4' energy: -39.876 flat angles C4'-P-C4' energy: -48.151 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -21.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -524.563324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.563324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.563324 (E_RNA) where: Base-Base interactions energy: -347.678 where: short stacking energy: -150.617 Base-Backbone interact. energy: -0.461 local terms energy: -176.424109 where: bonds (distance) C4'-P energy: -42.809 bonds (distance) P-C4' energy: -33.286 flat angles C4'-P-C4' energy: -43.449 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -30.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -291.688177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.688177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.688177 (E_RNA) where: Base-Base interactions energy: -132.427 where: short stacking energy: -84.167 Base-Backbone interact. energy: -1.266 local terms energy: -157.995162 where: bonds (distance) C4'-P energy: -36.761 bonds (distance) P-C4' energy: -46.023 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -28.484 tors. eta vs tors. theta energy: -14.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -283.731266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.731266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.731266 (E_RNA) where: Base-Base interactions energy: -134.145 where: short stacking energy: -98.440 Base-Backbone interact. energy: 0.972 local terms energy: -150.558042 where: bonds (distance) C4'-P energy: -31.941 bonds (distance) P-C4' energy: -40.130 flat angles C4'-P-C4' energy: -42.724 flat angles P-C4'-P energy: -28.285 tors. eta vs tors. theta energy: -7.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -270.522581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.522581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.522581 (E_RNA) where: Base-Base interactions energy: -124.847 where: short stacking energy: -85.420 Base-Backbone interact. energy: 1.408 local terms energy: -147.083087 where: bonds (distance) C4'-P energy: -47.376 bonds (distance) P-C4' energy: -42.630 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -5.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -784.801538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.801538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.801538 (E_RNA) where: Base-Base interactions energy: -510.642 where: short stacking energy: -240.935 Base-Backbone interact. energy: 0.250 local terms energy: -274.409651 where: bonds (distance) C4'-P energy: -48.071 bonds (distance) P-C4' energy: -57.808 flat angles C4'-P-C4' energy: -55.654 flat angles P-C4'-P energy: -37.359 tors. eta vs tors. theta energy: -75.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -742.197253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.197253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.197253 (E_RNA) where: Base-Base interactions energy: -497.238 where: short stacking energy: -232.207 Base-Backbone interact. energy: -0.849 local terms energy: -244.110231 where: bonds (distance) C4'-P energy: -39.525 bonds (distance) P-C4' energy: -53.031 flat angles C4'-P-C4' energy: -50.635 flat angles P-C4'-P energy: -31.850 tors. eta vs tors. theta energy: -69.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -708.035294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.035294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.035294 (E_RNA) where: Base-Base interactions energy: -457.100 where: short stacking energy: -231.916 Base-Backbone interact. energy: -1.097 local terms energy: -249.838005 where: bonds (distance) C4'-P energy: -46.908 bonds (distance) P-C4' energy: -46.598 flat angles C4'-P-C4' energy: -51.281 flat angles P-C4'-P energy: -35.988 tors. eta vs tors. theta energy: -69.062 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: 4 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -665.080584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.080584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.080584 (E_RNA) where: Base-Base interactions energy: -441.558 where: short stacking energy: -193.211 Base-Backbone interact. energy: -0.030 local terms energy: -223.493165 where: bonds (distance) C4'-P energy: -46.170 bonds (distance) P-C4' energy: -47.414 flat angles C4'-P-C4' energy: -44.948 flat angles P-C4'-P energy: -32.543 tors. eta vs tors. theta energy: -52.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -619.785683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.785683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.785683 (E_RNA) where: Base-Base interactions energy: -386.576 where: short stacking energy: -182.473 Base-Backbone interact. energy: -0.099 local terms energy: -233.110839 where: bonds (distance) C4'-P energy: -51.220 bonds (distance) P-C4' energy: -46.218 flat angles C4'-P-C4' energy: -42.421 flat angles P-C4'-P energy: -40.044 tors. eta vs tors. theta energy: -53.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -537.953610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.953610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.953610 (E_RNA) where: Base-Base interactions energy: -336.994 where: short stacking energy: -159.004 Base-Backbone interact. energy: -0.932 local terms energy: -200.028127 where: bonds (distance) C4'-P energy: -42.854 bonds (distance) P-C4' energy: -39.801 flat angles C4'-P-C4' energy: -50.588 flat angles P-C4'-P energy: -32.269 tors. eta vs tors. theta energy: -34.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -469.549236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.549236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.549236 (E_RNA) where: Base-Base interactions energy: -268.127 where: short stacking energy: -145.857 Base-Backbone interact. energy: -0.775 local terms energy: -200.647392 where: bonds (distance) C4'-P energy: -39.115 bonds (distance) P-C4' energy: -52.251 flat angles C4'-P-C4' energy: -50.172 flat angles P-C4'-P energy: -28.511 tors. eta vs tors. theta energy: -30.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -307.443863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.443863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.443863 (E_RNA) where: Base-Base interactions energy: -145.754 where: short stacking energy: -88.969 Base-Backbone interact. energy: 1.279 local terms energy: -162.968506 where: bonds (distance) C4'-P energy: -41.073 bonds (distance) P-C4' energy: -48.955 flat angles C4'-P-C4' energy: -39.188 flat angles P-C4'-P energy: -29.102 tors. eta vs tors. theta energy: -4.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -278.659834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.659834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.659834 (E_RNA) where: Base-Base interactions energy: -128.882 where: short stacking energy: -77.332 Base-Backbone interact. energy: -2.110 local terms energy: -147.667435 where: bonds (distance) C4'-P energy: -37.804 bonds (distance) P-C4' energy: -51.621 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -0.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -261.507387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.507387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.507387 (E_RNA) where: Base-Base interactions energy: -123.377 where: short stacking energy: -72.611 Base-Backbone interact. energy: -2.026 local terms energy: -136.103869 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -42.098 flat angles C4'-P-C4' energy: -39.620 flat angles P-C4'-P energy: -27.732 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: 7 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -798.128628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.128628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.128628 (E_RNA) where: Base-Base interactions energy: -533.127 where: short stacking energy: -250.203 Base-Backbone interact. energy: -0.213 local terms energy: -264.788702 where: bonds (distance) C4'-P energy: -54.287 bonds (distance) P-C4' energy: -49.681 flat angles C4'-P-C4' energy: -56.294 flat angles P-C4'-P energy: -37.475 tors. eta vs tors. theta energy: -67.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -733.302469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.302469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.302469 (E_RNA) where: Base-Base interactions energy: -507.902 where: short stacking energy: -220.702 Base-Backbone interact. energy: -0.932 local terms energy: -224.467642 where: bonds (distance) C4'-P energy: -47.412 bonds (distance) P-C4' energy: -42.169 flat angles C4'-P-C4' energy: -49.085 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -58.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -682.262721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.262721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.262721 (E_RNA) where: Base-Base interactions energy: -453.912 where: short stacking energy: -214.732 Base-Backbone interact. energy: -1.296 local terms energy: -227.054560 where: bonds (distance) C4'-P energy: -41.612 bonds (distance) P-C4' energy: -35.215 flat angles C4'-P-C4' energy: -55.069 flat angles P-C4'-P energy: -35.109 tors. eta vs tors. theta energy: -60.048 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: 4, replica: 8 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -674.201546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.201546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.201546 (E_RNA) where: Base-Base interactions energy: -426.953 where: short stacking energy: -208.471 Base-Backbone interact. energy: -1.325 local terms energy: -245.923586 where: bonds (distance) C4'-P energy: -42.142 bonds (distance) P-C4' energy: -51.686 flat angles C4'-P-C4' energy: -47.788 flat angles P-C4'-P energy: -36.849 tors. eta vs tors. theta energy: -67.458 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: 5, replica: 10 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -635.522416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.522416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.522416 (E_RNA) where: Base-Base interactions energy: -411.488 where: short stacking energy: -195.205 Base-Backbone interact. energy: -0.800 local terms energy: -223.233574 where: bonds (distance) C4'-P energy: -38.193 bonds (distance) P-C4' energy: -40.412 flat angles C4'-P-C4' energy: -48.963 flat angles P-C4'-P energy: -41.839 tors. eta vs tors. theta energy: -53.826 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: 408 Temperature: 1.150000 Total energy: -552.621584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.621584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.621584 (E_RNA) where: Base-Base interactions energy: -342.970 where: short stacking energy: -160.122 Base-Backbone interact. energy: -1.996 local terms energy: -207.655642 where: bonds (distance) C4'-P energy: -41.999 bonds (distance) P-C4' energy: -50.520 flat angles C4'-P-C4' energy: -45.976 flat angles P-C4'-P energy: -29.920 tors. eta vs tors. theta energy: -39.241 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: 7, replica: 9 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -486.118389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.118389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.118389 (E_RNA) where: Base-Base interactions energy: -303.008 where: short stacking energy: -137.550 Base-Backbone interact. energy: -1.333 local terms energy: -181.777156 where: bonds (distance) C4'-P energy: -41.460 bonds (distance) P-C4' energy: -35.358 flat angles C4'-P-C4' energy: -39.309 flat angles P-C4'-P energy: -33.409 tors. eta vs tors. theta energy: -32.241 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: 5 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -311.804026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.804026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.804026 (E_RNA) where: Base-Base interactions energy: -166.609 where: short stacking energy: -107.958 Base-Backbone interact. energy: 0.496 local terms energy: -145.691410 where: bonds (distance) C4'-P energy: -35.345 bonds (distance) P-C4' energy: -51.090 flat angles C4'-P-C4' energy: -40.916 flat angles P-C4'-P energy: -9.266 tors. eta vs tors. theta energy: -9.074 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: 408 Temperature: 1.300000 Total energy: -284.255768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.255768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.255768 (E_RNA) where: Base-Base interactions energy: -126.212 where: short stacking energy: -62.386 Base-Backbone interact. energy: 1.038 local terms energy: -159.081636 where: bonds (distance) C4'-P energy: -49.780 bonds (distance) P-C4' energy: -54.181 flat angles C4'-P-C4' energy: -36.097 flat angles P-C4'-P energy: -22.557 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: 10, replica: 2 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -285.250533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.250533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.250533 (E_RNA) where: Base-Base interactions energy: -156.338 where: short stacking energy: -93.514 Base-Backbone interact. energy: 1.187 local terms energy: -130.100070 where: bonds (distance) C4'-P energy: -31.150 bonds (distance) P-C4' energy: -49.027 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -7.865 tors. eta vs tors. theta energy: -8.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -790.102160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.102160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.102160 (E_RNA) where: Base-Base interactions energy: -522.219 where: short stacking energy: -250.942 Base-Backbone interact. energy: 0.462 local terms energy: -268.345113 where: bonds (distance) C4'-P energy: -46.091 bonds (distance) P-C4' energy: -48.787 flat angles C4'-P-C4' energy: -53.585 flat angles P-C4'-P energy: -43.137 tors. eta vs tors. theta energy: -76.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -751.938479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.938479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.938479 (E_RNA) where: Base-Base interactions energy: -500.534 where: short stacking energy: -216.869 Base-Backbone interact. energy: -2.674 local terms energy: -248.730748 where: bonds (distance) C4'-P energy: -51.011 bonds (distance) P-C4' energy: -52.956 flat angles C4'-P-C4' energy: -53.796 flat angles P-C4'-P energy: -33.445 tors. eta vs tors. theta energy: -57.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -685.858457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.858457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.858457 (E_RNA) where: Base-Base interactions energy: -456.174 where: short stacking energy: -213.783 Base-Backbone interact. energy: -1.019 local terms energy: -228.665633 where: bonds (distance) C4'-P energy: -34.640 bonds (distance) P-C4' energy: -45.542 flat angles C4'-P-C4' energy: -54.642 flat angles P-C4'-P energy: -34.060 tors. eta vs tors. theta energy: -59.781 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: 4, replica: 10 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -643.553436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.553436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.553436 (E_RNA) where: Base-Base interactions energy: -408.319 where: short stacking energy: -194.482 Base-Backbone interact. energy: -0.470 local terms energy: -234.764313 where: bonds (distance) C4'-P energy: -46.371 bonds (distance) P-C4' energy: -46.848 flat angles C4'-P-C4' energy: -49.304 flat angles P-C4'-P energy: -38.598 tors. eta vs tors. theta energy: -53.643 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: 8 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -655.917974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.917974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.917974 (E_RNA) where: Base-Base interactions energy: -429.112 where: short stacking energy: -206.418 Base-Backbone interact. energy: -0.239 local terms energy: -226.566465 where: bonds (distance) C4'-P energy: -41.651 bonds (distance) P-C4' energy: -46.990 flat angles C4'-P-C4' energy: -46.278 flat angles P-C4'-P energy: -34.377 tors. eta vs tors. theta energy: -57.270 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: 6, replica: 1 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -546.582035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.582035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.582035 (E_RNA) where: Base-Base interactions energy: -349.090 where: short stacking energy: -154.344 Base-Backbone interact. energy: -2.371 local terms energy: -195.121224 where: bonds (distance) C4'-P energy: -48.890 bonds (distance) P-C4' energy: -50.898 flat angles C4'-P-C4' energy: -35.637 flat angles P-C4'-P energy: -29.237 tors. eta vs tors. theta energy: -30.460 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: 7, replica: 9 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -483.371325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.371325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.371325 (E_RNA) where: Base-Base interactions energy: -297.922 where: short stacking energy: -159.370 Base-Backbone interact. energy: 1.186 local terms energy: -186.635546 where: bonds (distance) C4'-P energy: -36.648 bonds (distance) P-C4' energy: -42.318 flat angles C4'-P-C4' energy: -41.746 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -45.690 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: 8, replica: 6 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -310.338240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.338240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.338240 (E_RNA) where: Base-Base interactions energy: -148.732 where: short stacking energy: -92.421 Base-Backbone interact. energy: -0.994 local terms energy: -160.612090 where: bonds (distance) C4'-P energy: -45.060 bonds (distance) P-C4' energy: -45.871 flat angles C4'-P-C4' energy: -39.808 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -4.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -274.667117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.667117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.667117 (E_RNA) where: Base-Base interactions energy: -132.400 where: short stacking energy: -80.389 Base-Backbone interact. energy: -0.613 local terms energy: -141.654863 where: bonds (distance) C4'-P energy: -38.048 bonds (distance) P-C4' energy: -41.591 flat angles C4'-P-C4' energy: -41.558 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: 3.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -265.308756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.308756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.308756 (E_RNA) where: Base-Base interactions energy: -132.050 where: short stacking energy: -83.736 Base-Backbone interact. energy: -0.427 local terms energy: -132.831001 where: bonds (distance) C4'-P energy: -42.886 bonds (distance) P-C4' energy: -37.877 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: 6.298 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: 7 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -788.030210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.030210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.030210 (E_RNA) where: Base-Base interactions energy: -533.115 where: short stacking energy: -250.030 Base-Backbone interact. energy: 0.023 local terms energy: -254.938294 where: bonds (distance) C4'-P energy: -46.675 bonds (distance) P-C4' energy: -45.476 flat angles C4'-P-C4' energy: -55.034 flat angles P-C4'-P energy: -35.376 tors. eta vs tors. theta energy: -72.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -738.299955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.299955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.299955 (E_RNA) where: Base-Base interactions energy: -515.675 where: short stacking energy: -225.820 Base-Backbone interact. energy: 0.032 local terms energy: -222.657186 where: bonds (distance) C4'-P energy: -38.780 bonds (distance) P-C4' energy: -46.676 flat angles C4'-P-C4' energy: -50.091 flat angles P-C4'-P energy: -29.216 tors. eta vs tors. theta energy: -57.894 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: 4 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -669.278816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.278816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.278816 (E_RNA) where: Base-Base interactions energy: -433.596 where: short stacking energy: -188.857 Base-Backbone interact. energy: -0.602 local terms energy: -235.080612 where: bonds (distance) C4'-P energy: -46.857 bonds (distance) P-C4' energy: -51.364 flat angles C4'-P-C4' energy: -55.521 flat angles P-C4'-P energy: -36.642 tors. eta vs tors. theta energy: -44.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -644.705780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.705780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.705780 (E_RNA) where: Base-Base interactions energy: -412.357 where: short stacking energy: -202.055 Base-Backbone interact. energy: -0.514 local terms energy: -231.834674 where: bonds (distance) C4'-P energy: -47.978 bonds (distance) P-C4' energy: -46.654 flat angles C4'-P-C4' energy: -45.733 flat angles P-C4'-P energy: -33.295 tors. eta vs tors. theta energy: -58.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -659.627593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.627593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.627593 (E_RNA) where: Base-Base interactions energy: -429.490 where: short stacking energy: -196.867 Base-Backbone interact. energy: -0.374 local terms energy: -229.763313 where: bonds (distance) C4'-P energy: -31.975 bonds (distance) P-C4' energy: -46.680 flat angles C4'-P-C4' energy: -49.568 flat angles P-C4'-P energy: -38.667 tors. eta vs tors. theta energy: -62.873 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: 6, replica: 1 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -512.173739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.173739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.173739 (E_RNA) where: Base-Base interactions energy: -316.534 where: short stacking energy: -150.452 Base-Backbone interact. energy: -0.206 local terms energy: -195.433914 where: bonds (distance) C4'-P energy: -45.542 bonds (distance) P-C4' energy: -44.736 flat angles C4'-P-C4' energy: -47.244 flat angles P-C4'-P energy: -31.795 tors. eta vs tors. theta energy: -26.116 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: 9 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -458.755193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.755193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.755193 (E_RNA) where: Base-Base interactions energy: -269.658 where: short stacking energy: -132.130 Base-Backbone interact. energy: -0.742 local terms energy: -188.354553 where: bonds (distance) C4'-P energy: -44.447 bonds (distance) P-C4' energy: -41.450 flat angles C4'-P-C4' energy: -44.905 flat angles P-C4'-P energy: -34.731 tors. eta vs tors. theta energy: -22.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -327.472107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.472107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.472107 (E_RNA) where: Base-Base interactions energy: -148.734 where: short stacking energy: -98.512 Base-Backbone interact. energy: -1.316 local terms energy: -177.422228 where: bonds (distance) C4'-P energy: -47.469 bonds (distance) P-C4' energy: -45.407 flat angles C4'-P-C4' energy: -38.058 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -20.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -305.490825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.490825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.490825 (E_RNA) where: Base-Base interactions energy: -153.592 where: short stacking energy: -102.832 Base-Backbone interact. energy: -1.133 local terms energy: -150.765676 where: bonds (distance) C4'-P energy: -43.532 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -31.110 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: 10, replica: 2 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -283.358868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.358868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.358868 (E_RNA) where: Base-Base interactions energy: -124.363 where: short stacking energy: -81.351 Base-Backbone interact. energy: 5.207 local terms energy: -164.203044 where: bonds (distance) C4'-P energy: -41.342 bonds (distance) P-C4' energy: -46.473 flat angles C4'-P-C4' energy: -45.158 flat angles P-C4'-P energy: -27.438 tors. eta vs tors. theta energy: -3.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -781.840974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.840974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.840974 (E_RNA) where: Base-Base interactions energy: -509.261 where: short stacking energy: -242.832 Base-Backbone interact. energy: -0.217 local terms energy: -272.362360 where: bonds (distance) C4'-P energy: -51.259 bonds (distance) P-C4' energy: -52.226 flat angles C4'-P-C4' energy: -54.133 flat angles P-C4'-P energy: -40.663 tors. eta vs tors. theta energy: -74.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -773.616211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.616211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.616211 (E_RNA) where: Base-Base interactions energy: -541.031 where: short stacking energy: -226.054 Base-Backbone interact. energy: -0.134 local terms energy: -232.451866 where: bonds (distance) C4'-P energy: -40.855 bonds (distance) P-C4' energy: -53.199 flat angles C4'-P-C4' energy: -47.269 flat angles P-C4'-P energy: -35.092 tors. eta vs tors. theta energy: -56.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -690.481581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.481581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.481581 (E_RNA) where: Base-Base interactions energy: -454.493 where: short stacking energy: -196.289 Base-Backbone interact. energy: 0.038 local terms energy: -236.026813 where: bonds (distance) C4'-P energy: -38.751 bonds (distance) P-C4' energy: -50.752 flat angles C4'-P-C4' energy: -52.756 flat angles P-C4'-P energy: -36.504 tors. eta vs tors. theta energy: -57.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -656.186551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.186551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.186551 (E_RNA) where: Base-Base interactions energy: -424.115 where: short stacking energy: -218.157 Base-Backbone interact. energy: -0.255 local terms energy: -231.816649 where: bonds (distance) C4'-P energy: -44.363 bonds (distance) P-C4' energy: -43.349 flat angles C4'-P-C4' energy: -50.743 flat angles P-C4'-P energy: -29.373 tors. eta vs tors. theta energy: -63.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -633.967593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.967593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.967593 (E_RNA) where: Base-Base interactions energy: -410.285 where: short stacking energy: -189.309 Base-Backbone interact. energy: 3.365 local terms energy: -227.047198 where: bonds (distance) C4'-P energy: -42.859 bonds (distance) P-C4' energy: -45.089 flat angles C4'-P-C4' energy: -53.070 flat angles P-C4'-P energy: -32.767 tors. eta vs tors. theta energy: -53.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -518.476801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.476801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.476801 (E_RNA) where: Base-Base interactions energy: -325.619 where: short stacking energy: -159.828 Base-Backbone interact. energy: -1.377 local terms energy: -191.481676 where: bonds (distance) C4'-P energy: -45.335 bonds (distance) P-C4' energy: -39.020 flat angles C4'-P-C4' energy: -50.907 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -36.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -471.022193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.022193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.022193 (E_RNA) where: Base-Base interactions energy: -267.499 where: short stacking energy: -142.261 Base-Backbone interact. energy: 0.453 local terms energy: -203.975870 where: bonds (distance) C4'-P energy: -45.216 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -55.357 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -32.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -296.411499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.411499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.411499 (E_RNA) where: Base-Base interactions energy: -141.278 where: short stacking energy: -74.895 Base-Backbone interact. energy: -0.674 local terms energy: -154.459624 where: bonds (distance) C4'-P energy: -40.151 bonds (distance) P-C4' energy: -54.172 flat angles C4'-P-C4' energy: -43.233 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -3.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -290.306439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.306439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.306439 (E_RNA) where: Base-Base interactions energy: -135.875 where: short stacking energy: -89.614 Base-Backbone interact. energy: -1.590 local terms energy: -152.841061 where: bonds (distance) C4'-P energy: -42.739 bonds (distance) P-C4' energy: -37.395 flat angles C4'-P-C4' energy: -42.231 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -8.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -303.360888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.360888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.360888 (E_RNA) where: Base-Base interactions energy: -149.190 where: short stacking energy: -92.251 Base-Backbone interact. energy: -0.444 local terms energy: -153.726656 where: bonds (distance) C4'-P energy: -37.058 bonds (distance) P-C4' energy: -46.820 flat angles C4'-P-C4' energy: -41.106 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -2.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -783.339975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.339975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.339975 (E_RNA) where: Base-Base interactions energy: -549.034 where: short stacking energy: -217.025 Base-Backbone interact. energy: 0.857 local terms energy: -235.163307 where: bonds (distance) C4'-P energy: -47.533 bonds (distance) P-C4' energy: -48.701 flat angles C4'-P-C4' energy: -50.220 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -61.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -756.454492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.454492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.454492 (E_RNA) where: Base-Base interactions energy: -497.724 where: short stacking energy: -237.463 Base-Backbone interact. energy: -0.895 local terms energy: -257.834751 where: bonds (distance) C4'-P energy: -49.372 bonds (distance) P-C4' energy: -47.830 flat angles C4'-P-C4' energy: -53.996 flat angles P-C4'-P energy: -33.287 tors. eta vs tors. theta energy: -73.351 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: 8 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -689.358058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.358058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.358058 (E_RNA) where: Base-Base interactions energy: -440.837 where: short stacking energy: -226.108 Base-Backbone interact. energy: -0.668 local terms energy: -247.853317 where: bonds (distance) C4'-P energy: -40.570 bonds (distance) P-C4' energy: -48.109 flat angles C4'-P-C4' energy: -50.274 flat angles P-C4'-P energy: -33.653 tors. eta vs tors. theta energy: -75.247 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: 412 Temperature: 1.050000 Total energy: -665.015506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.015506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.015506 (E_RNA) where: Base-Base interactions energy: -438.148 where: short stacking energy: -190.985 Base-Backbone interact. energy: -1.350 local terms energy: -225.517805 where: bonds (distance) C4'-P energy: -43.993 bonds (distance) P-C4' energy: -47.515 flat angles C4'-P-C4' energy: -54.999 flat angles P-C4'-P energy: -33.922 tors. eta vs tors. theta energy: -45.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -663.554913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.554913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.554913 (E_RNA) where: Base-Base interactions energy: -440.413 where: short stacking energy: -211.229 Base-Backbone interact. energy: -0.822 local terms energy: -222.319473 where: bonds (distance) C4'-P energy: -34.449 bonds (distance) P-C4' energy: -40.121 flat angles C4'-P-C4' energy: -50.027 flat angles P-C4'-P energy: -38.520 tors. eta vs tors. theta energy: -59.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -572.480427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.480427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.480427 (E_RNA) where: Base-Base interactions energy: -371.910 where: short stacking energy: -180.294 Base-Backbone interact. energy: -1.023 local terms energy: -199.547176 where: bonds (distance) C4'-P energy: -46.750 bonds (distance) P-C4' energy: -36.717 flat angles C4'-P-C4' energy: -44.004 flat angles P-C4'-P energy: -28.040 tors. eta vs tors. theta energy: -44.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -440.509711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.509711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.509711 (E_RNA) where: Base-Base interactions energy: -262.080 where: short stacking energy: -128.214 Base-Backbone interact. energy: -1.842 local terms energy: -176.587052 where: bonds (distance) C4'-P energy: -45.400 bonds (distance) P-C4' energy: -46.235 flat angles C4'-P-C4' energy: -39.654 flat angles P-C4'-P energy: -25.652 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: 8, replica: 5 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -319.921060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.921060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.921060 (E_RNA) where: Base-Base interactions energy: -141.629 where: short stacking energy: -86.243 Base-Backbone interact. energy: 0.111 local terms energy: -178.402877 where: bonds (distance) C4'-P energy: -43.306 bonds (distance) P-C4' energy: -45.733 flat angles C4'-P-C4' energy: -46.404 flat angles P-C4'-P energy: -28.863 tors. eta vs tors. theta energy: -14.098 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: 2 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -290.754518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.754518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.754518 (E_RNA) where: Base-Base interactions energy: -138.833 where: short stacking energy: -79.551 Base-Backbone interact. energy: -0.430 local terms energy: -151.492063 where: bonds (distance) C4'-P energy: -39.839 bonds (distance) P-C4' energy: -43.992 flat angles C4'-P-C4' energy: -42.925 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -1.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -261.984747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.984747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.984747 (E_RNA) where: Base-Base interactions energy: -120.109 where: short stacking energy: -58.749 Base-Backbone interact. energy: 0.266 local terms energy: -142.142351 where: bonds (distance) C4'-P energy: -46.363 bonds (distance) P-C4' energy: -46.462 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -30.570 tors. eta vs tors. theta energy: 7.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -803.465739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.465739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.465739 (E_RNA) where: Base-Base interactions energy: -555.733 where: short stacking energy: -237.240 Base-Backbone interact. energy: -1.033 local terms energy: -246.699101 where: bonds (distance) C4'-P energy: -42.525 bonds (distance) P-C4' energy: -49.275 flat angles C4'-P-C4' energy: -54.815 flat angles P-C4'-P energy: -37.257 tors. eta vs tors. theta energy: -62.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -731.819167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.819167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.819167 (E_RNA) where: Base-Base interactions energy: -474.139 where: short stacking energy: -238.945 Base-Backbone interact. energy: -1.311 local terms energy: -256.369251 where: bonds (distance) C4'-P energy: -44.693 bonds (distance) P-C4' energy: -53.978 flat angles C4'-P-C4' energy: -45.762 flat angles P-C4'-P energy: -38.588 tors. eta vs tors. theta energy: -73.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -706.968466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.968466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.968466 (E_RNA) where: Base-Base interactions energy: -441.881 where: short stacking energy: -214.900 Base-Backbone interact. energy: 0.717 local terms energy: -265.804027 where: bonds (distance) C4'-P energy: -52.889 bonds (distance) P-C4' energy: -52.835 flat angles C4'-P-C4' energy: -52.633 flat angles P-C4'-P energy: -40.036 tors. eta vs tors. theta energy: -67.412 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: 4, replica: 10 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -670.280472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.280472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.280472 (E_RNA) where: Base-Base interactions energy: -442.104 where: short stacking energy: -209.533 Base-Backbone interact. energy: -0.865 local terms energy: -227.311236 where: bonds (distance) C4'-P energy: -43.510 bonds (distance) P-C4' energy: -41.217 flat angles C4'-P-C4' energy: -44.334 flat angles P-C4'-P energy: -28.804 tors. eta vs tors. theta energy: -69.446 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: 4 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -631.778923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.778923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.778923 (E_RNA) where: Base-Base interactions energy: -419.829 where: short stacking energy: -174.886 Base-Backbone interact. energy: 3.982 local terms energy: -215.931904 where: bonds (distance) C4'-P energy: -46.518 bonds (distance) P-C4' energy: -48.173 flat angles C4'-P-C4' energy: -47.592 flat angles P-C4'-P energy: -31.132 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: 6, replica: 1 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -587.380693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.380693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.380693 (E_RNA) where: Base-Base interactions energy: -379.104 where: short stacking energy: -183.696 Base-Backbone interact. energy: -0.281 local terms energy: -207.995698 where: bonds (distance) C4'-P energy: -45.371 bonds (distance) P-C4' energy: -42.586 flat angles C4'-P-C4' energy: -40.662 flat angles P-C4'-P energy: -29.753 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -463.264802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.264802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.264802 (E_RNA) where: Base-Base interactions energy: -279.901 where: short stacking energy: -132.343 Base-Backbone interact. energy: -1.298 local terms energy: -182.065456 where: bonds (distance) C4'-P energy: -37.369 bonds (distance) P-C4' energy: -54.996 flat angles C4'-P-C4' energy: -38.510 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -24.735 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: 8, replica: 2 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -297.791571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.791571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.791571 (E_RNA) where: Base-Base interactions energy: -142.839 where: short stacking energy: -92.726 Base-Backbone interact. energy: -1.007 local terms energy: -153.945765 where: bonds (distance) C4'-P energy: -45.547 bonds (distance) P-C4' energy: -36.699 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -34.414 tors. eta vs tors. theta energy: -5.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -317.753320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.753320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.753320 (E_RNA) where: Base-Base interactions energy: -179.454 where: short stacking energy: -100.886 Base-Backbone interact. energy: 3.609 local terms energy: -141.908048 where: bonds (distance) C4'-P energy: -39.761 bonds (distance) P-C4' energy: -33.847 flat angles C4'-P-C4' energy: -44.523 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -7.098 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: 10, replica: 6 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -278.329522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.329522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.329522 (E_RNA) where: Base-Base interactions energy: -148.335 where: short stacking energy: -101.723 Base-Backbone interact. energy: 0.164 local terms energy: -130.158638 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -31.912 flat angles C4'-P-C4' energy: -44.533 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -15.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -790.118773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.118773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.118773 (E_RNA) where: Base-Base interactions energy: -544.428 where: short stacking energy: -225.434 Base-Backbone interact. energy: -0.410 local terms energy: -245.281048 where: bonds (distance) C4'-P energy: -50.610 bonds (distance) P-C4' energy: -53.962 flat angles C4'-P-C4' energy: -53.293 flat angles P-C4'-P energy: -28.344 tors. eta vs tors. theta energy: -59.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -734.661288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.661288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.661288 (E_RNA) where: Base-Base interactions energy: -482.785 where: short stacking energy: -233.197 Base-Backbone interact. energy: -0.977 local terms energy: -250.899505 where: bonds (distance) C4'-P energy: -45.805 bonds (distance) P-C4' energy: -48.475 flat angles C4'-P-C4' energy: -46.619 flat angles P-C4'-P energy: -37.523 tors. eta vs tors. theta energy: -72.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -712.792885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.792885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.792885 (E_RNA) where: Base-Base interactions energy: -464.219 where: short stacking energy: -234.035 Base-Backbone interact. energy: -0.561 local terms energy: -248.012467 where: bonds (distance) C4'-P energy: -48.859 bonds (distance) P-C4' energy: -41.493 flat angles C4'-P-C4' energy: -50.608 flat angles P-C4'-P energy: -36.430 tors. eta vs tors. theta energy: -70.622 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: 10 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -695.632804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.632804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.632804 (E_RNA) where: Base-Base interactions energy: -444.346 where: short stacking energy: -231.158 Base-Backbone interact. energy: -0.734 local terms energy: -250.553269 where: bonds (distance) C4'-P energy: -45.656 bonds (distance) P-C4' energy: -49.326 flat angles C4'-P-C4' energy: -51.282 flat angles P-C4'-P energy: -32.812 tors. eta vs tors. theta energy: -71.477 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: 4 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -617.260874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.260874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.260874 (E_RNA) where: Base-Base interactions energy: -423.986 where: short stacking energy: -182.040 Base-Backbone interact. energy: -1.687 local terms energy: -191.587705 where: bonds (distance) C4'-P energy: -39.050 bonds (distance) P-C4' energy: -37.947 flat angles C4'-P-C4' energy: -45.454 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -43.958 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: 6, replica: 1 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -568.286311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.286311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.286311 (E_RNA) where: Base-Base interactions energy: -374.908 where: short stacking energy: -165.224 Base-Backbone interact. energy: 0.171 local terms energy: -193.548797 where: bonds (distance) C4'-P energy: -44.042 bonds (distance) P-C4' energy: -45.869 flat angles C4'-P-C4' energy: -37.770 flat angles P-C4'-P energy: -28.665 tors. eta vs tors. theta energy: -37.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -418.669442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.669442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.669442 (E_RNA) where: Base-Base interactions energy: -241.996 where: short stacking energy: -125.635 Base-Backbone interact. energy: 1.253 local terms energy: -177.926654 where: bonds (distance) C4'-P energy: -42.703 bonds (distance) P-C4' energy: -38.611 flat angles C4'-P-C4' energy: -39.198 flat angles P-C4'-P energy: -32.245 tors. eta vs tors. theta energy: -25.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -307.581125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.581125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.581125 (E_RNA) where: Base-Base interactions energy: -155.502 where: short stacking energy: -90.592 Base-Backbone interact. energy: 1.624 local terms energy: -153.702532 where: bonds (distance) C4'-P energy: -36.303 bonds (distance) P-C4' energy: -43.305 flat angles C4'-P-C4' energy: -36.012 flat angles P-C4'-P energy: -30.831 tors. eta vs tors. theta energy: -7.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -307.251743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.251743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.251743 (E_RNA) where: Base-Base interactions energy: -156.263 where: short stacking energy: -86.441 Base-Backbone interact. energy: 1.080 local terms energy: -152.069004 where: bonds (distance) C4'-P energy: -45.176 bonds (distance) P-C4' energy: -43.992 flat angles C4'-P-C4' energy: -37.382 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: 1.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -290.084896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.084896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.084896 (E_RNA) where: Base-Base interactions energy: -137.242 where: short stacking energy: -86.880 Base-Backbone interact. energy: -0.535 local terms energy: -152.308365 where: bonds (distance) C4'-P energy: -39.149 bonds (distance) P-C4' energy: -45.612 flat angles C4'-P-C4' energy: -40.628 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -9.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -794.802168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.802168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.802168 (E_RNA) where: Base-Base interactions energy: -553.703 where: short stacking energy: -222.594 Base-Backbone interact. energy: -1.708 local terms energy: -239.391660 where: bonds (distance) C4'-P energy: -45.581 bonds (distance) P-C4' energy: -40.757 flat angles C4'-P-C4' energy: -50.904 flat angles P-C4'-P energy: -41.410 tors. eta vs tors. theta energy: -60.740 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: 8 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -745.281569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.281569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.281569 (E_RNA) where: Base-Base interactions energy: -482.654 where: short stacking energy: -245.587 Base-Backbone interact. energy: -0.651 local terms energy: -261.975952 where: bonds (distance) C4'-P energy: -51.001 bonds (distance) P-C4' energy: -49.550 flat angles C4'-P-C4' energy: -50.085 flat angles P-C4'-P energy: -37.683 tors. eta vs tors. theta energy: -73.657 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: 3, replica: 7 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -705.566410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.566410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.566410 (E_RNA) where: Base-Base interactions energy: -457.587 where: short stacking energy: -238.706 Base-Backbone interact. energy: -0.663 local terms energy: -247.316535 where: bonds (distance) C4'-P energy: -41.168 bonds (distance) P-C4' energy: -48.837 flat angles C4'-P-C4' energy: -56.744 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -75.492 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: 4, replica: 10 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -672.190305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.190305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.190305 (E_RNA) where: Base-Base interactions energy: -441.315 where: short stacking energy: -208.997 Base-Backbone interact. energy: -0.246 local terms energy: -230.628879 where: bonds (distance) C4'-P energy: -48.254 bonds (distance) P-C4' energy: -45.615 flat angles C4'-P-C4' energy: -51.548 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -62.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -607.284568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.284568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.284568 (E_RNA) where: Base-Base interactions energy: -381.804 where: short stacking energy: -182.465 Base-Backbone interact. energy: -0.335 local terms energy: -225.145786 where: bonds (distance) C4'-P energy: -56.756 bonds (distance) P-C4' energy: -38.609 flat angles C4'-P-C4' energy: -46.605 flat angles P-C4'-P energy: -28.326 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: 6, replica: 1 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -539.902645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.902645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.902645 (E_RNA) where: Base-Base interactions energy: -354.921 where: short stacking energy: -163.775 Base-Backbone interact. energy: -1.253 local terms energy: -183.728876 where: bonds (distance) C4'-P energy: -41.547 bonds (distance) P-C4' energy: -48.055 flat angles C4'-P-C4' energy: -38.903 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -29.599 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: 9 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -472.553754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.553754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.553754 (E_RNA) where: Base-Base interactions energy: -291.223 where: short stacking energy: -142.725 Base-Backbone interact. energy: -1.565 local terms energy: -179.765782 where: bonds (distance) C4'-P energy: -41.253 bonds (distance) P-C4' energy: -40.289 flat angles C4'-P-C4' energy: -44.010 flat angles P-C4'-P energy: -25.666 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: 8, replica: 2 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -283.117376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.117376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.117376 (E_RNA) where: Base-Base interactions energy: -145.902 where: short stacking energy: -85.042 Base-Backbone interact. energy: 0.344 local terms energy: -137.559148 where: bonds (distance) C4'-P energy: -41.148 bonds (distance) P-C4' energy: -37.676 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -30.179 tors. eta vs tors. theta energy: -0.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -292.101243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.101243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.101243 (E_RNA) where: Base-Base interactions energy: -148.836 where: short stacking energy: -83.142 Base-Backbone interact. energy: 1.666 local terms energy: -144.931303 where: bonds (distance) C4'-P energy: -43.204 bonds (distance) P-C4' energy: -51.202 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: 5.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -278.837192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.837192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.837192 (E_RNA) where: Base-Base interactions energy: -128.624 where: short stacking energy: -78.138 Base-Backbone interact. energy: -1.925 local terms energy: -148.288563 where: bonds (distance) C4'-P energy: -30.904 bonds (distance) P-C4' energy: -36.937 flat angles C4'-P-C4' energy: -44.519 flat angles P-C4'-P energy: -30.917 tors. eta vs tors. theta energy: -5.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -798.097902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.097902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.097902 (E_RNA) where: Base-Base interactions energy: -559.373 where: short stacking energy: -226.015 Base-Backbone interact. energy: 2.608 local terms energy: -241.333502 where: bonds (distance) C4'-P energy: -43.202 bonds (distance) P-C4' energy: -52.811 flat angles C4'-P-C4' energy: -55.041 flat angles P-C4'-P energy: -31.344 tors. eta vs tors. theta energy: -58.936 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: 8 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -736.225732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.225732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.225732 (E_RNA) where: Base-Base interactions energy: -482.248 where: short stacking energy: -236.770 Base-Backbone interact. energy: -0.131 local terms energy: -253.846501 where: bonds (distance) C4'-P energy: -50.799 bonds (distance) P-C4' energy: -45.864 flat angles C4'-P-C4' energy: -51.928 flat angles P-C4'-P energy: -40.597 tors. eta vs tors. theta energy: -64.658 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: 7 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -738.052311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.052311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.052311 (E_RNA) where: Base-Base interactions energy: -491.615 where: short stacking energy: -223.178 Base-Backbone interact. energy: -0.401 local terms energy: -246.035730 where: bonds (distance) C4'-P energy: -37.453 bonds (distance) P-C4' energy: -48.234 flat angles C4'-P-C4' energy: -57.626 flat angles P-C4'-P energy: -32.077 tors. eta vs tors. theta energy: -70.647 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: 10 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -648.403222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.403222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.403222 (E_RNA) where: Base-Base interactions energy: -403.488 where: short stacking energy: -202.880 Base-Backbone interact. energy: 4.349 local terms energy: -249.264494 where: bonds (distance) C4'-P energy: -48.674 bonds (distance) P-C4' energy: -55.185 flat angles C4'-P-C4' energy: -51.520 flat angles P-C4'-P energy: -38.846 tors. eta vs tors. theta energy: -55.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -598.334701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.334701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.334701 (E_RNA) where: Base-Base interactions energy: -374.409 where: short stacking energy: -185.530 Base-Backbone interact. energy: 0.653 local terms energy: -224.579033 where: bonds (distance) C4'-P energy: -52.496 bonds (distance) P-C4' energy: -39.613 flat angles C4'-P-C4' energy: -50.089 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -56.082 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: 6, replica: 1 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -536.836860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.836860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.836860 (E_RNA) where: Base-Base interactions energy: -338.455 where: short stacking energy: -164.442 Base-Backbone interact. energy: -1.599 local terms energy: -196.782156 where: bonds (distance) C4'-P energy: -40.571 bonds (distance) P-C4' energy: -50.710 flat angles C4'-P-C4' energy: -37.161 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -41.202 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: 9 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -443.796073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.796073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.796073 (E_RNA) where: Base-Base interactions energy: -271.598 where: short stacking energy: -124.283 Base-Backbone interact. energy: -1.395 local terms energy: -170.802184 where: bonds (distance) C4'-P energy: -42.871 bonds (distance) P-C4' energy: -37.475 flat angles C4'-P-C4' energy: -42.252 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -29.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -317.699499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.699499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.699499 (E_RNA) where: Base-Base interactions energy: -150.626 where: short stacking energy: -94.684 Base-Backbone interact. energy: 0.593 local terms energy: -167.666541 where: bonds (distance) C4'-P energy: -36.163 bonds (distance) P-C4' energy: -47.258 flat angles C4'-P-C4' energy: -38.832 flat angles P-C4'-P energy: -34.550 tors. eta vs tors. theta energy: -10.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -312.386058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.386058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.386058 (E_RNA) where: Base-Base interactions energy: -150.947 where: short stacking energy: -100.234 Base-Backbone interact. energy: -0.561 local terms energy: -160.878272 where: bonds (distance) C4'-P energy: -42.314 bonds (distance) P-C4' energy: -46.267 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -17.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -274.129083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.129083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.129083 (E_RNA) where: Base-Base interactions energy: -143.475 where: short stacking energy: -85.314 Base-Backbone interact. energy: 0.796 local terms energy: -131.450105 where: bonds (distance) C4'-P energy: -42.113 bonds (distance) P-C4' energy: -33.051 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -1.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -800.621229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.621229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.621229 (E_RNA) where: Base-Base interactions energy: -559.182 where: short stacking energy: -240.346 Base-Backbone interact. energy: -1.343 local terms energy: -240.095753 where: bonds (distance) C4'-P energy: -46.592 bonds (distance) P-C4' energy: -46.489 flat angles C4'-P-C4' energy: -48.995 flat angles P-C4'-P energy: -39.371 tors. eta vs tors. theta energy: -58.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -797.267952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.267952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.267952 (E_RNA) where: Base-Base interactions energy: -531.323 where: short stacking energy: -253.554 Base-Backbone interact. energy: -0.988 local terms energy: -264.957243 where: bonds (distance) C4'-P energy: -43.186 bonds (distance) P-C4' energy: -51.634 flat angles C4'-P-C4' energy: -56.870 flat angles P-C4'-P energy: -42.071 tors. eta vs tors. theta energy: -71.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -720.781958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.781958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.781958 (E_RNA) where: Base-Base interactions energy: -472.275 where: short stacking energy: -230.742 Base-Backbone interact. energy: -3.217 local terms energy: -245.289723 where: bonds (distance) C4'-P energy: -42.676 bonds (distance) P-C4' energy: -45.070 flat angles C4'-P-C4' energy: -48.875 flat angles P-C4'-P energy: -38.352 tors. eta vs tors. theta energy: -70.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -649.725201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.725201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.725201 (E_RNA) where: Base-Base interactions energy: -411.395 where: short stacking energy: -200.180 Base-Backbone interact. energy: -0.316 local terms energy: -238.014999 where: bonds (distance) C4'-P energy: -46.744 bonds (distance) P-C4' energy: -43.674 flat angles C4'-P-C4' energy: -47.273 flat angles P-C4'-P energy: -39.478 tors. eta vs tors. theta energy: -60.845 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: 4 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -607.609069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.609069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.609069 (E_RNA) where: Base-Base interactions energy: -375.613 where: short stacking energy: -179.250 Base-Backbone interact. energy: 0.933 local terms energy: -232.928788 where: bonds (distance) C4'-P energy: -48.085 bonds (distance) P-C4' energy: -40.765 flat angles C4'-P-C4' energy: -56.631 flat angles P-C4'-P energy: -33.206 tors. eta vs tors. theta energy: -54.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -556.993772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.993772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.993772 (E_RNA) where: Base-Base interactions energy: -368.855 where: short stacking energy: -168.977 Base-Backbone interact. energy: 2.349 local terms energy: -190.487402 where: bonds (distance) C4'-P energy: -35.258 bonds (distance) P-C4' energy: -51.929 flat angles C4'-P-C4' energy: -40.119 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -41.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -407.091681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.091681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.091681 (E_RNA) where: Base-Base interactions energy: -228.652 where: short stacking energy: -115.942 Base-Backbone interact. energy: -0.593 local terms energy: -177.846104 where: bonds (distance) C4'-P energy: -45.918 bonds (distance) P-C4' energy: -46.595 flat angles C4'-P-C4' energy: -42.243 flat angles P-C4'-P energy: -28.006 tors. eta vs tors. theta energy: -15.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -329.106932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.106932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.106932 (E_RNA) where: Base-Base interactions energy: -182.600 where: short stacking energy: -82.640 Base-Backbone interact. energy: -0.559 local terms energy: -145.947766 where: bonds (distance) C4'-P energy: -41.154 bonds (distance) P-C4' energy: -40.442 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -13.756 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: 9, replica: 2 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -305.373892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.373892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.373892 (E_RNA) where: Base-Base interactions energy: -147.185 where: short stacking energy: -99.606 Base-Backbone interact. energy: 0.716 local terms energy: -158.904888 where: bonds (distance) C4'-P energy: -39.189 bonds (distance) P-C4' energy: -41.951 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -26.118 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: 6 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -285.894230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.894230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.894230 (E_RNA) where: Base-Base interactions energy: -135.630 where: short stacking energy: -73.519 Base-Backbone interact. energy: -1.644 local terms energy: -148.619312 where: bonds (distance) C4'-P energy: -34.650 bonds (distance) P-C4' energy: -37.433 flat angles C4'-P-C4' energy: -44.664 flat angles P-C4'-P energy: -30.214 tors. eta vs tors. theta energy: -1.658 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: 1, replica: 3 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -790.996913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.996913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.996913 (E_RNA) where: Base-Base interactions energy: -544.553 where: short stacking energy: -226.708 Base-Backbone interact. energy: -1.893 local terms energy: -244.549969 where: bonds (distance) C4'-P energy: -51.896 bonds (distance) P-C4' energy: -51.168 flat angles C4'-P-C4' energy: -53.944 flat angles P-C4'-P energy: -30.823 tors. eta vs tors. theta energy: -56.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -806.137378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.137378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.137378 (E_RNA) where: Base-Base interactions energy: -527.004 where: short stacking energy: -266.252 Base-Backbone interact. energy: -0.707 local terms energy: -278.426588 where: bonds (distance) C4'-P energy: -50.443 bonds (distance) P-C4' energy: -50.340 flat angles C4'-P-C4' energy: -52.946 flat angles P-C4'-P energy: -40.094 tors. eta vs tors. theta energy: -84.604 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: 3, replica: 8 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -728.852790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.852790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.852790 (E_RNA) where: Base-Base interactions energy: -486.154 where: short stacking energy: -243.577 Base-Backbone interact. energy: -0.760 local terms energy: -241.939141 where: bonds (distance) C4'-P energy: -51.011 bonds (distance) P-C4' energy: -41.043 flat angles C4'-P-C4' energy: -47.470 flat angles P-C4'-P energy: -29.659 tors. eta vs tors. theta energy: -72.756 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: 4, replica: 10 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -669.651506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.651506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.651506 (E_RNA) where: Base-Base interactions energy: -434.304 where: short stacking energy: -204.287 Base-Backbone interact. energy: 0.762 local terms energy: -236.109597 where: bonds (distance) C4'-P energy: -45.819 bonds (distance) P-C4' energy: -47.670 flat angles C4'-P-C4' energy: -53.949 flat angles P-C4'-P energy: -33.982 tors. eta vs tors. theta energy: -54.690 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: 5, replica: 4 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -618.959320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.959320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.959320 (E_RNA) where: Base-Base interactions energy: -400.588 where: short stacking energy: -187.464 Base-Backbone interact. energy: -0.796 local terms energy: -217.575741 where: bonds (distance) C4'-P energy: -37.303 bonds (distance) P-C4' energy: -51.588 flat angles C4'-P-C4' energy: -48.693 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -58.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -555.252735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.252735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.252735 (E_RNA) where: Base-Base interactions energy: -365.545 where: short stacking energy: -168.030 Base-Backbone interact. energy: -1.122 local terms energy: -188.585131 where: bonds (distance) C4'-P energy: -47.967 bonds (distance) P-C4' energy: -43.496 flat angles C4'-P-C4' energy: -35.601 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -36.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -407.679079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.679079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.679079 (E_RNA) where: Base-Base interactions energy: -223.715 where: short stacking energy: -131.220 Base-Backbone interact. energy: 2.673 local terms energy: -186.636353 where: bonds (distance) C4'-P energy: -38.014 bonds (distance) P-C4' energy: -41.894 flat angles C4'-P-C4' energy: -50.356 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -29.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -334.245774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.245774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.245774 (E_RNA) where: Base-Base interactions energy: -158.365 where: short stacking energy: -98.044 Base-Backbone interact. energy: -0.481 local terms energy: -175.400165 where: bonds (distance) C4'-P energy: -54.653 bonds (distance) P-C4' energy: -51.471 flat angles C4'-P-C4' energy: -34.919 flat angles P-C4'-P energy: -20.599 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: 9, replica: 2 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -295.986895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.986895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.986895 (E_RNA) where: Base-Base interactions energy: -151.718 where: short stacking energy: -84.338 Base-Backbone interact. energy: -1.001 local terms energy: -143.268153 where: bonds (distance) C4'-P energy: -41.995 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -41.383 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -13.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -277.317818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.317818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.317818 (E_RNA) where: Base-Base interactions energy: -124.327 where: short stacking energy: -91.511 Base-Backbone interact. energy: -0.537 local terms energy: -152.453796 where: bonds (distance) C4'-P energy: -37.191 bonds (distance) P-C4' energy: -48.800 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -32.101 tors. eta vs tors. theta energy: -2.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -784.655174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.655174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.655174 (E_RNA) where: Base-Base interactions energy: -546.985 where: short stacking energy: -215.414 Base-Backbone interact. energy: 3.241 local terms energy: -240.911129 where: bonds (distance) C4'-P energy: -50.094 bonds (distance) P-C4' energy: -50.499 flat angles C4'-P-C4' energy: -50.378 flat angles P-C4'-P energy: -34.918 tors. eta vs tors. theta energy: -55.022 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: 7 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -809.826775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.826775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.826775 (E_RNA) where: Base-Base interactions energy: -541.875 where: short stacking energy: -263.966 Base-Backbone interact. energy: -0.168 local terms energy: -267.784484 where: bonds (distance) C4'-P energy: -49.828 bonds (distance) P-C4' energy: -39.914 flat angles C4'-P-C4' energy: -49.731 flat angles P-C4'-P energy: -48.200 tors. eta vs tors. theta energy: -80.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -710.225797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.225797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.225797 (E_RNA) where: Base-Base interactions energy: -460.128 where: short stacking energy: -221.348 Base-Backbone interact. energy: -0.033 local terms energy: -250.064912 where: bonds (distance) C4'-P energy: -55.485 bonds (distance) P-C4' energy: -45.714 flat angles C4'-P-C4' energy: -49.918 flat angles P-C4'-P energy: -36.399 tors. eta vs tors. theta energy: -62.549 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: 419 Temperature: 1.050000 Total energy: -665.535162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.535162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.535162 (E_RNA) where: Base-Base interactions energy: -421.738 where: short stacking energy: -207.179 Base-Backbone interact. energy: 0.812 local terms energy: -244.609278 where: bonds (distance) C4'-P energy: -39.128 bonds (distance) P-C4' energy: -53.409 flat angles C4'-P-C4' energy: -57.457 flat angles P-C4'-P energy: -33.228 tors. eta vs tors. theta energy: -61.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -612.579789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.579789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.579789 (E_RNA) where: Base-Base interactions energy: -393.766 where: short stacking energy: -182.305 Base-Backbone interact. energy: -0.445 local terms energy: -218.368325 where: bonds (distance) C4'-P energy: -50.641 bonds (distance) P-C4' energy: -53.237 flat angles C4'-P-C4' energy: -45.993 flat angles P-C4'-P energy: -21.960 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: 6, replica: 1 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -532.145733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.145733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.145733 (E_RNA) where: Base-Base interactions energy: -338.733 where: short stacking energy: -158.684 Base-Backbone interact. energy: -2.485 local terms energy: -190.927668 where: bonds (distance) C4'-P energy: -39.058 bonds (distance) P-C4' energy: -40.747 flat angles C4'-P-C4' energy: -48.007 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -39.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -437.649373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.649373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.649373 (E_RNA) where: Base-Base interactions energy: -249.689 where: short stacking energy: -120.162 Base-Backbone interact. energy: -0.098 local terms energy: -187.862175 where: bonds (distance) C4'-P energy: -54.699 bonds (distance) P-C4' energy: -47.418 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -28.638 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: 8, replica: 2 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -309.693376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.693376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.693376 (E_RNA) where: Base-Base interactions energy: -154.732 where: short stacking energy: -88.499 Base-Backbone interact. energy: -0.410 local terms energy: -154.551458 where: bonds (distance) C4'-P energy: -38.892 bonds (distance) P-C4' energy: -46.506 flat angles C4'-P-C4' energy: -41.706 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -7.219 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: 5 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -297.440988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.440988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.440988 (E_RNA) where: Base-Base interactions energy: -155.128 where: short stacking energy: -97.851 Base-Backbone interact. energy: -0.981 local terms energy: -141.332053 where: bonds (distance) C4'-P energy: -39.310 bonds (distance) P-C4' energy: -45.606 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -3.422 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: 6 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -258.369665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.369665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.369665 (E_RNA) where: Base-Base interactions energy: -114.626 where: short stacking energy: -70.718 Base-Backbone interact. energy: 0.662 local terms energy: -144.405816 where: bonds (distance) C4'-P energy: -38.840 bonds (distance) P-C4' energy: -46.963 flat angles C4'-P-C4' energy: -38.052 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: 1.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -791.990187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.990187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.990187 (E_RNA) where: Base-Base interactions energy: -535.793 where: short stacking energy: -228.159 Base-Backbone interact. energy: -1.815 local terms energy: -254.381950 where: bonds (distance) C4'-P energy: -49.227 bonds (distance) P-C4' energy: -50.325 flat angles C4'-P-C4' energy: -55.931 flat angles P-C4'-P energy: -39.794 tors. eta vs tors. theta energy: -59.106 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: 7 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -808.770469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.770469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.770469 (E_RNA) where: Base-Base interactions energy: -533.922 where: short stacking energy: -251.673 Base-Backbone interact. energy: -0.940 local terms energy: -273.909166 where: bonds (distance) C4'-P energy: -53.409 bonds (distance) P-C4' energy: -52.686 flat angles C4'-P-C4' energy: -56.686 flat angles P-C4'-P energy: -30.882 tors. eta vs tors. theta energy: -80.246 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: 8 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -681.353198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.353198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.353198 (E_RNA) where: Base-Base interactions energy: -456.040 where: short stacking energy: -209.745 Base-Backbone interact. energy: 0.468 local terms energy: -225.780343 where: bonds (distance) C4'-P energy: -47.130 bonds (distance) P-C4' energy: -41.295 flat angles C4'-P-C4' energy: -50.278 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -61.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -623.184651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.184651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.184651 (E_RNA) where: Base-Base interactions energy: -391.867 where: short stacking energy: -202.394 Base-Backbone interact. energy: -0.540 local terms energy: -230.777725 where: bonds (distance) C4'-P energy: -49.280 bonds (distance) P-C4' energy: -42.370 flat angles C4'-P-C4' energy: -50.997 flat angles P-C4'-P energy: -29.462 tors. eta vs tors. theta energy: -58.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -591.500557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.500557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.500557 (E_RNA) where: Base-Base interactions energy: -380.749 where: short stacking energy: -175.199 Base-Backbone interact. energy: -1.484 local terms energy: -209.267272 where: bonds (distance) C4'-P energy: -44.894 bonds (distance) P-C4' energy: -47.698 flat angles C4'-P-C4' energy: -41.311 flat angles P-C4'-P energy: -30.087 tors. eta vs tors. theta energy: -45.277 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: 1 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -566.966077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.966077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.966077 (E_RNA) where: Base-Base interactions energy: -361.595 where: short stacking energy: -187.687 Base-Backbone interact. energy: 5.389 local terms energy: -210.760232 where: bonds (distance) C4'-P energy: -43.560 bonds (distance) P-C4' energy: -45.422 flat angles C4'-P-C4' energy: -42.165 flat angles P-C4'-P energy: -33.659 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: 7, replica: 9 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -423.872429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.872429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.872429 (E_RNA) where: Base-Base interactions energy: -252.970 where: short stacking energy: -119.398 Base-Backbone interact. energy: -0.935 local terms energy: -169.967271 where: bonds (distance) C4'-P energy: -39.655 bonds (distance) P-C4' energy: -40.956 flat angles C4'-P-C4' energy: -44.048 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -18.654 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: 420 Temperature: 1.250000 Total energy: -343.267351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.267351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.267351 (E_RNA) where: Base-Base interactions energy: -181.572 where: short stacking energy: -99.594 Base-Backbone interact. energy: -0.500 local terms energy: -161.195629 where: bonds (distance) C4'-P energy: -38.346 bonds (distance) P-C4' energy: -42.626 flat angles C4'-P-C4' energy: -39.188 flat angles P-C4'-P energy: -33.758 tors. eta vs tors. theta energy: -7.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -283.055074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.055074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.055074 (E_RNA) where: Base-Base interactions energy: -132.499 where: short stacking energy: -79.122 Base-Backbone interact. energy: -0.307 local terms energy: -150.248778 where: bonds (distance) C4'-P energy: -45.285 bonds (distance) P-C4' energy: -47.982 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -2.923 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: 10, replica: 5 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -270.050246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.050246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.050246 (E_RNA) where: Base-Base interactions energy: -125.913 where: short stacking energy: -65.267 Base-Backbone interact. energy: -1.863 local terms energy: -142.274333 where: bonds (distance) C4'-P energy: -40.395 bonds (distance) P-C4' energy: -57.034 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: 2.811 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: 1, replica: 3 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -773.796756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.796756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.796756 (E_RNA) where: Base-Base interactions energy: -533.454 where: short stacking energy: -208.465 Base-Backbone interact. energy: -1.114 local terms energy: -239.229287 where: bonds (distance) C4'-P energy: -41.490 bonds (distance) P-C4' energy: -50.923 flat angles C4'-P-C4' energy: -56.890 flat angles P-C4'-P energy: -34.997 tors. eta vs tors. theta energy: -54.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -804.561034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.561034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.561034 (E_RNA) where: Base-Base interactions energy: -528.138 where: short stacking energy: -272.357 Base-Backbone interact. energy: -0.132 local terms energy: -276.291226 where: bonds (distance) C4'-P energy: -48.566 bonds (distance) P-C4' energy: -45.672 flat angles C4'-P-C4' energy: -57.814 flat angles P-C4'-P energy: -38.071 tors. eta vs tors. theta energy: -86.167 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: 8 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -676.656732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.656732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.656732 (E_RNA) where: Base-Base interactions energy: -429.396 where: short stacking energy: -197.073 Base-Backbone interact. energy: -0.129 local terms energy: -247.131519 where: bonds (distance) C4'-P energy: -49.513 bonds (distance) P-C4' energy: -50.630 flat angles C4'-P-C4' energy: -51.491 flat angles P-C4'-P energy: -35.427 tors. eta vs tors. theta energy: -60.069 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: 4 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -626.519754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.519754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.519754 (E_RNA) where: Base-Base interactions energy: -400.242 where: short stacking energy: -178.396 Base-Backbone interact. energy: 0.123 local terms energy: -226.400306 where: bonds (distance) C4'-P energy: -50.016 bonds (distance) P-C4' energy: -44.838 flat angles C4'-P-C4' energy: -50.780 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -55.089 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: 10 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -645.675088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.675088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.675088 (E_RNA) where: Base-Base interactions energy: -424.011 where: short stacking energy: -202.145 Base-Backbone interact. energy: -0.612 local terms energy: -221.052473 where: bonds (distance) C4'-P energy: -46.484 bonds (distance) P-C4' energy: -51.644 flat angles C4'-P-C4' energy: -43.337 flat angles P-C4'-P energy: -28.034 tors. eta vs tors. theta energy: -51.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -558.800284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.800284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.800284 (E_RNA) where: Base-Base interactions energy: -338.312 where: short stacking energy: -163.733 Base-Backbone interact. energy: -1.534 local terms energy: -218.954806 where: bonds (distance) C4'-P energy: -42.720 bonds (distance) P-C4' energy: -48.419 flat angles C4'-P-C4' energy: -49.605 flat angles P-C4'-P energy: -38.679 tors. eta vs tors. theta energy: -39.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -461.128759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.128759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.128759 (E_RNA) where: Base-Base interactions energy: -285.453 where: short stacking energy: -150.264 Base-Backbone interact. energy: -0.663 local terms energy: -175.013292 where: bonds (distance) C4'-P energy: -34.589 bonds (distance) P-C4' energy: -31.966 flat angles C4'-P-C4' energy: -43.860 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -37.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -313.638868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.638868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.638868 (E_RNA) where: Base-Base interactions energy: -156.045 where: short stacking energy: -104.557 Base-Backbone interact. energy: 2.562 local terms energy: -160.155321 where: bonds (distance) C4'-P energy: -43.660 bonds (distance) P-C4' energy: -48.600 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -15.946 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: 421 Temperature: 1.300000 Total energy: -320.120176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.120176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.120176 (E_RNA) where: Base-Base interactions energy: -169.821 where: short stacking energy: -89.150 Base-Backbone interact. energy: -1.477 local terms energy: -148.821984 where: bonds (distance) C4'-P energy: -42.109 bonds (distance) P-C4' energy: -35.235 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -18.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -269.877913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.877913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.877913 (E_RNA) where: Base-Base interactions energy: -132.857 where: short stacking energy: -76.589 Base-Backbone interact. energy: -2.552 local terms energy: -134.468840 where: bonds (distance) C4'-P energy: -31.407 bonds (distance) P-C4' energy: -44.312 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -4.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -825.491511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.491511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.491511 (E_RNA) where: Base-Base interactions energy: -546.967 where: short stacking energy: -270.489 Base-Backbone interact. energy: -0.155 local terms energy: -278.369644 where: bonds (distance) C4'-P energy: -48.173 bonds (distance) P-C4' energy: -54.549 flat angles C4'-P-C4' energy: -52.213 flat angles P-C4'-P energy: -43.974 tors. eta vs tors. theta energy: -79.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -761.527940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.527940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.527940 (E_RNA) where: Base-Base interactions energy: -523.337 where: short stacking energy: -213.417 Base-Backbone interact. energy: -2.175 local terms energy: -236.015821 where: bonds (distance) C4'-P energy: -47.088 bonds (distance) P-C4' energy: -43.745 flat angles C4'-P-C4' energy: -55.720 flat angles P-C4'-P energy: -31.927 tors. eta vs tors. theta energy: -57.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -700.877844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.877844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.877844 (E_RNA) where: Base-Base interactions energy: -455.511 where: short stacking energy: -216.656 Base-Backbone interact. energy: -0.556 local terms energy: -244.810802 where: bonds (distance) C4'-P energy: -51.744 bonds (distance) P-C4' energy: -47.538 flat angles C4'-P-C4' energy: -51.954 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -67.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -637.304402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.304402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.304402 (E_RNA) where: Base-Base interactions energy: -412.269 where: short stacking energy: -178.430 Base-Backbone interact. energy: -1.791 local terms energy: -223.244165 where: bonds (distance) C4'-P energy: -47.477 bonds (distance) P-C4' energy: -46.030 flat angles C4'-P-C4' energy: -50.494 flat angles P-C4'-P energy: -32.162 tors. eta vs tors. theta energy: -47.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -632.734703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.734703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.734703 (E_RNA) where: Base-Base interactions energy: -392.375 where: short stacking energy: -208.912 Base-Backbone interact. energy: -1.166 local terms energy: -239.194308 where: bonds (distance) C4'-P energy: -47.353 bonds (distance) P-C4' energy: -46.355 flat angles C4'-P-C4' energy: -52.358 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -66.287 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: 6, replica: 1 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -536.044754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.044754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.044754 (E_RNA) where: Base-Base interactions energy: -369.871 where: short stacking energy: -157.348 Base-Backbone interact. energy: -2.504 local terms energy: -163.669677 where: bonds (distance) C4'-P energy: -36.437 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -42.672 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -33.122 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: 9 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -458.476033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.476033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.476033 (E_RNA) where: Base-Base interactions energy: -272.408 where: short stacking energy: -118.452 Base-Backbone interact. energy: 0.331 local terms energy: -186.398396 where: bonds (distance) C4'-P energy: -36.290 bonds (distance) P-C4' energy: -50.891 flat angles C4'-P-C4' energy: -49.712 flat angles P-C4'-P energy: -22.662 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: 6 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -297.695687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.695687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.695687 (E_RNA) where: Base-Base interactions energy: -151.391 where: short stacking energy: -98.147 Base-Backbone interact. energy: -0.391 local terms energy: -145.914497 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -39.719 flat angles C4'-P-C4' energy: -45.005 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: 0.285 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: 9, replica: 2 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -285.570419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.570419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.570419 (E_RNA) where: Base-Base interactions energy: -138.621 where: short stacking energy: -64.185 Base-Backbone interact. energy: -1.115 local terms energy: -145.834181 where: bonds (distance) C4'-P energy: -43.636 bonds (distance) P-C4' energy: -41.491 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -31.588 tors. eta vs tors. theta energy: -2.743 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: 5 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -262.556027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.556027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.556027 (E_RNA) where: Base-Base interactions energy: -116.550 where: short stacking energy: -61.648 Base-Backbone interact. energy: -0.222 local terms energy: -145.783851 where: bonds (distance) C4'-P energy: -41.117 bonds (distance) P-C4' energy: -45.955 flat angles C4'-P-C4' energy: -36.307 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: 3.635 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: 7 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -809.768667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.768667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.768667 (E_RNA) where: Base-Base interactions energy: -526.096 where: short stacking energy: -269.570 Base-Backbone interact. energy: -0.452 local terms energy: -283.220094 where: bonds (distance) C4'-P energy: -52.300 bonds (distance) P-C4' energy: -50.986 flat angles C4'-P-C4' energy: -58.103 flat angles P-C4'-P energy: -42.708 tors. eta vs tors. theta energy: -79.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -751.932104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.932104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.932104 (E_RNA) where: Base-Base interactions energy: -506.653 where: short stacking energy: -210.658 Base-Backbone interact. energy: -0.274 local terms energy: -245.005829 where: bonds (distance) C4'-P energy: -50.318 bonds (distance) P-C4' energy: -54.070 flat angles C4'-P-C4' energy: -54.555 flat angles P-C4'-P energy: -33.110 tors. eta vs tors. theta energy: -52.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -692.830455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.830455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.830455 (E_RNA) where: Base-Base interactions energy: -443.253 where: short stacking energy: -221.990 Base-Backbone interact. energy: -1.128 local terms energy: -248.449388 where: bonds (distance) C4'-P energy: -45.884 bonds (distance) P-C4' energy: -50.828 flat angles C4'-P-C4' energy: -46.858 flat angles P-C4'-P energy: -38.272 tors. eta vs tors. theta energy: -66.608 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: 4, replica: 10 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -648.377294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.377294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.377294 (E_RNA) where: Base-Base interactions energy: -404.118 where: short stacking energy: -207.848 Base-Backbone interact. energy: -0.507 local terms energy: -243.752783 where: bonds (distance) C4'-P energy: -35.876 bonds (distance) P-C4' energy: -52.885 flat angles C4'-P-C4' energy: -52.417 flat angles P-C4'-P energy: -37.799 tors. eta vs tors. theta energy: -64.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -617.514889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.514889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.514889 (E_RNA) where: Base-Base interactions energy: -397.081 where: short stacking energy: -183.015 Base-Backbone interact. energy: -0.458 local terms energy: -219.976408 where: bonds (distance) C4'-P energy: -44.700 bonds (distance) P-C4' energy: -43.258 flat angles C4'-P-C4' energy: -49.735 flat angles P-C4'-P energy: -29.224 tors. eta vs tors. theta energy: -53.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -487.547019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.547019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.547019 (E_RNA) where: Base-Base interactions energy: -285.116 where: short stacking energy: -132.341 Base-Backbone interact. energy: -0.667 local terms energy: -201.764274 where: bonds (distance) C4'-P energy: -46.995 bonds (distance) P-C4' energy: -45.865 flat angles C4'-P-C4' energy: -56.751 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -31.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -518.040167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.040167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.040167 (E_RNA) where: Base-Base interactions energy: -337.291 where: short stacking energy: -143.620 Base-Backbone interact. energy: -1.713 local terms energy: -179.036113 where: bonds (distance) C4'-P energy: -45.808 bonds (distance) P-C4' energy: -40.574 flat angles C4'-P-C4' energy: -43.999 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -29.662 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: 2 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -327.704757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.704757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.704757 (E_RNA) where: Base-Base interactions energy: -191.635 where: short stacking energy: -101.731 Base-Backbone interact. energy: 0.528 local terms energy: -136.598228 where: bonds (distance) C4'-P energy: -42.599 bonds (distance) P-C4' energy: -40.859 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -8.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -293.910621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.910621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.910621 (E_RNA) where: Base-Base interactions energy: -143.287 where: short stacking energy: -95.679 Base-Backbone interact. energy: -0.244 local terms energy: -150.379766 where: bonds (distance) C4'-P energy: -42.391 bonds (distance) P-C4' energy: -38.091 flat angles C4'-P-C4' energy: -36.959 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -17.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -273.279019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.279019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.279019 (E_RNA) where: Base-Base interactions energy: -122.307 where: short stacking energy: -74.827 Base-Backbone interact. energy: -0.150 local terms energy: -150.822490 where: bonds (distance) C4'-P energy: -46.639 bonds (distance) P-C4' energy: -41.893 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -5.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -801.214169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.214169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.214169 (E_RNA) where: Base-Base interactions energy: -528.521 where: short stacking energy: -259.759 Base-Backbone interact. energy: -0.170 local terms energy: -272.523035 where: bonds (distance) C4'-P energy: -49.834 bonds (distance) P-C4' energy: -48.703 flat angles C4'-P-C4' energy: -56.430 flat angles P-C4'-P energy: -40.570 tors. eta vs tors. theta energy: -76.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -738.375346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.375346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.375346 (E_RNA) where: Base-Base interactions energy: -503.729 where: short stacking energy: -223.753 Base-Backbone interact. energy: 5.874 local terms energy: -240.519856 where: bonds (distance) C4'-P energy: -48.390 bonds (distance) P-C4' energy: -46.189 flat angles C4'-P-C4' energy: -50.052 flat angles P-C4'-P energy: -35.380 tors. eta vs tors. theta energy: -60.510 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: 424 Temperature: 1.000000 Total energy: -695.366308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.366308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.366308 (E_RNA) where: Base-Base interactions energy: -438.770 where: short stacking energy: -215.269 Base-Backbone interact. energy: -0.863 local terms energy: -255.733350 where: bonds (distance) C4'-P energy: -46.889 bonds (distance) P-C4' energy: -46.824 flat angles C4'-P-C4' energy: -58.154 flat angles P-C4'-P energy: -38.389 tors. eta vs tors. theta energy: -65.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -655.827851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.827851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.827851 (E_RNA) where: Base-Base interactions energy: -421.525 where: short stacking energy: -210.176 Base-Backbone interact. energy: -0.447 local terms energy: -233.855756 where: bonds (distance) C4'-P energy: -40.338 bonds (distance) P-C4' energy: -47.163 flat angles C4'-P-C4' energy: -46.732 flat angles P-C4'-P energy: -32.716 tors. eta vs tors. theta energy: -66.906 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: 4 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -616.920263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.920263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.920263 (E_RNA) where: Base-Base interactions energy: -399.437 where: short stacking energy: -172.707 Base-Backbone interact. energy: -1.361 local terms energy: -216.121726 where: bonds (distance) C4'-P energy: -45.777 bonds (distance) P-C4' energy: -49.003 flat angles C4'-P-C4' energy: -51.894 flat angles P-C4'-P energy: -29.461 tors. eta vs tors. theta energy: -39.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -502.481032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.481032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.481032 (E_RNA) where: Base-Base interactions energy: -299.574 where: short stacking energy: -157.158 Base-Backbone interact. energy: -0.452 local terms energy: -202.455047 where: bonds (distance) C4'-P energy: -42.651 bonds (distance) P-C4' energy: -43.846 flat angles C4'-P-C4' energy: -49.797 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -40.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -572.129235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.129235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.129235 (E_RNA) where: Base-Base interactions energy: -368.911 where: short stacking energy: -170.917 Base-Backbone interact. energy: -1.908 local terms energy: -201.309741 where: bonds (distance) C4'-P energy: -33.141 bonds (distance) P-C4' energy: -49.163 flat angles C4'-P-C4' energy: -46.449 flat angles P-C4'-P energy: -28.550 tors. eta vs tors. theta energy: -44.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -288.164725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.164725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.164725 (E_RNA) where: Base-Base interactions energy: -125.873 where: short stacking energy: -85.360 Base-Backbone interact. energy: 0.358 local terms energy: -162.648973 where: bonds (distance) C4'-P energy: -48.229 bonds (distance) P-C4' energy: -42.847 flat angles C4'-P-C4' energy: -38.442 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -8.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -285.156107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.156107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.156107 (E_RNA) where: Base-Base interactions energy: -140.181 where: short stacking energy: -95.802 Base-Backbone interact. energy: -0.362 local terms energy: -144.612763 where: bonds (distance) C4'-P energy: -37.668 bonds (distance) P-C4' energy: -37.100 flat angles C4'-P-C4' energy: -37.045 flat angles P-C4'-P energy: -29.323 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: 10, replica: 6 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -291.537721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.537721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.537721 (E_RNA) where: Base-Base interactions energy: -135.690 where: short stacking energy: -75.130 Base-Backbone interact. energy: 0.234 local terms energy: -156.081312 where: bonds (distance) C4'-P energy: -44.781 bonds (distance) P-C4' energy: -46.499 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -29.706 tors. eta vs tors. theta energy: -9.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -820.426901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.426901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.426901 (E_RNA) where: Base-Base interactions energy: -553.012 where: short stacking energy: -258.226 Base-Backbone interact. energy: -1.810 local terms energy: -265.604564 where: bonds (distance) C4'-P energy: -44.021 bonds (distance) P-C4' energy: -43.771 flat angles C4'-P-C4' energy: -60.065 flat angles P-C4'-P energy: -38.614 tors. eta vs tors. theta energy: -79.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -734.326721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.326721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.326721 (E_RNA) where: Base-Base interactions energy: -474.518 where: short stacking energy: -246.041 Base-Backbone interact. energy: -0.661 local terms energy: -259.147957 where: bonds (distance) C4'-P energy: -50.219 bonds (distance) P-C4' energy: -46.855 flat angles C4'-P-C4' energy: -53.830 flat angles P-C4'-P energy: -40.660 tors. eta vs tors. theta energy: -67.584 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: 3 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -727.614027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.614027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.614027 (E_RNA) where: Base-Base interactions energy: -507.077 where: short stacking energy: -217.908 Base-Backbone interact. energy: 1.502 local terms energy: -222.038909 where: bonds (distance) C4'-P energy: -37.325 bonds (distance) P-C4' energy: -49.458 flat angles C4'-P-C4' energy: -50.731 flat angles P-C4'-P energy: -28.427 tors. eta vs tors. theta energy: -56.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -624.742732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.742732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.742732 (E_RNA) where: Base-Base interactions energy: -408.722 where: short stacking energy: -193.532 Base-Backbone interact. energy: -0.341 local terms energy: -215.680410 where: bonds (distance) C4'-P energy: -42.996 bonds (distance) P-C4' energy: -43.853 flat angles C4'-P-C4' energy: -45.467 flat angles P-C4'-P energy: -32.364 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: 5, replica: 10 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -648.158711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.158711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.158711 (E_RNA) where: Base-Base interactions energy: -399.072 where: short stacking energy: -200.221 Base-Backbone interact. energy: 0.290 local terms energy: -249.376739 where: bonds (distance) C4'-P energy: -51.553 bonds (distance) P-C4' energy: -50.439 flat angles C4'-P-C4' energy: -52.951 flat angles P-C4'-P energy: -30.350 tors. eta vs tors. theta energy: -64.084 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: 425 Temperature: 1.150000 Total energy: -593.586006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.586006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.586006 (E_RNA) where: Base-Base interactions energy: -384.072 where: short stacking energy: -177.537 Base-Backbone interact. energy: 1.403 local terms energy: -210.917145 where: bonds (distance) C4'-P energy: -43.023 bonds (distance) P-C4' energy: -50.077 flat angles C4'-P-C4' energy: -45.284 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -49.793 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: 9 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -463.963632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.963632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.963632 (E_RNA) where: Base-Base interactions energy: -279.044 where: short stacking energy: -131.244 Base-Backbone interact. energy: 0.174 local terms energy: -185.094127 where: bonds (distance) C4'-P energy: -51.851 bonds (distance) P-C4' energy: -35.773 flat angles C4'-P-C4' energy: -48.949 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -29.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -319.429313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.429313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.429313 (E_RNA) where: Base-Base interactions energy: -170.663 where: short stacking energy: -102.200 Base-Backbone interact. energy: 3.866 local terms energy: -152.632880 where: bonds (distance) C4'-P energy: -34.397 bonds (distance) P-C4' energy: -46.212 flat angles C4'-P-C4' energy: -36.767 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -8.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -308.558511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.558511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.558511 (E_RNA) where: Base-Base interactions energy: -148.709 where: short stacking energy: -85.459 Base-Backbone interact. energy: -1.511 local terms energy: -158.337826 where: bonds (distance) C4'-P energy: -39.798 bonds (distance) P-C4' energy: -48.987 flat angles C4'-P-C4' energy: -40.099 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -2.824 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: 6 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -265.892594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.892594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.892594 (E_RNA) where: Base-Base interactions energy: -123.235 where: short stacking energy: -69.416 Base-Backbone interact. energy: 0.347 local terms energy: -143.004314 where: bonds (distance) C4'-P energy: -40.396 bonds (distance) P-C4' energy: -43.982 flat angles C4'-P-C4' energy: -35.079 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -3.765 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: 7 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -822.274340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.274340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.274340 (E_RNA) where: Base-Base interactions energy: -549.071 where: short stacking energy: -259.298 Base-Backbone interact. energy: -0.319 local terms energy: -272.884873 where: bonds (distance) C4'-P energy: -44.494 bonds (distance) P-C4' energy: -48.040 flat angles C4'-P-C4' energy: -56.982 flat angles P-C4'-P energy: -40.439 tors. eta vs tors. theta energy: -82.931 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: 8 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -724.245051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.245051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.245051 (E_RNA) where: Base-Base interactions energy: -477.680 where: short stacking energy: -242.624 Base-Backbone interact. energy: 0.232 local terms energy: -246.796924 where: bonds (distance) C4'-P energy: -34.885 bonds (distance) P-C4' energy: -52.072 flat angles C4'-P-C4' energy: -60.315 flat angles P-C4'-P energy: -33.310 tors. eta vs tors. theta energy: -66.215 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: 3 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -728.202135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.202135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.202135 (E_RNA) where: Base-Base interactions energy: -492.804 where: short stacking energy: -216.716 Base-Backbone interact. energy: -1.093 local terms energy: -234.305822 where: bonds (distance) C4'-P energy: -42.023 bonds (distance) P-C4' energy: -47.240 flat angles C4'-P-C4' energy: -51.210 flat angles P-C4'-P energy: -30.058 tors. eta vs tors. theta energy: -63.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -629.141739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.141739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.141739 (E_RNA) where: Base-Base interactions energy: -399.414 where: short stacking energy: -199.806 Base-Backbone interact. energy: -1.251 local terms energy: -228.477329 where: bonds (distance) C4'-P energy: -40.141 bonds (distance) P-C4' energy: -50.469 flat angles C4'-P-C4' energy: -46.588 flat angles P-C4'-P energy: -36.060 tors. eta vs tors. theta energy: -55.219 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: 10 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -648.843137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.843137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.843137 (E_RNA) where: Base-Base interactions energy: -410.406 where: short stacking energy: -180.001 Base-Backbone interact. energy: -1.406 local terms energy: -237.030924 where: bonds (distance) C4'-P energy: -38.771 bonds (distance) P-C4' energy: -49.540 flat angles C4'-P-C4' energy: -53.868 flat angles P-C4'-P energy: -33.924 tors. eta vs tors. theta energy: -60.928 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: 1 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -578.704111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.704111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.704111 (E_RNA) where: Base-Base interactions energy: -365.105 where: short stacking energy: -153.631 Base-Backbone interact. energy: -2.242 local terms energy: -211.357267 where: bonds (distance) C4'-P energy: -40.784 bonds (distance) P-C4' energy: -50.863 flat angles C4'-P-C4' energy: -52.791 flat angles P-C4'-P energy: -29.423 tors. eta vs tors. theta energy: -37.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -478.781082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.781082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.781082 (E_RNA) where: Base-Base interactions energy: -286.375 where: short stacking energy: -123.268 Base-Backbone interact. energy: 0.273 local terms energy: -192.679468 where: bonds (distance) C4'-P energy: -36.090 bonds (distance) P-C4' energy: -44.381 flat angles C4'-P-C4' energy: -47.519 flat angles P-C4'-P energy: -33.214 tors. eta vs tors. theta energy: -31.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -305.017880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.017880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.017880 (E_RNA) where: Base-Base interactions energy: -141.732 where: short stacking energy: -89.986 Base-Backbone interact. energy: -0.706 local terms energy: -162.579822 where: bonds (distance) C4'-P energy: -45.339 bonds (distance) P-C4' energy: -42.195 flat angles C4'-P-C4' energy: -49.957 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -3.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -291.750268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.750268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.750268 (E_RNA) where: Base-Base interactions energy: -146.271 where: short stacking energy: -80.772 Base-Backbone interact. energy: 0.128 local terms energy: -145.607781 where: bonds (distance) C4'-P energy: -45.209 bonds (distance) P-C4' energy: -41.429 flat angles C4'-P-C4' energy: -39.071 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -5.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -294.728325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.728325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.728325 (E_RNA) where: Base-Base interactions energy: -164.918 where: short stacking energy: -95.932 Base-Backbone interact. energy: -0.910 local terms energy: -128.900168 where: bonds (distance) C4'-P energy: -36.349 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -38.514 flat angles P-C4'-P energy: -10.627 tors. eta vs tors. theta energy: -13.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -823.124138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.124138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.124138 (E_RNA) where: Base-Base interactions energy: -543.855 where: short stacking energy: -277.380 Base-Backbone interact. energy: -0.192 local terms energy: -279.076289 where: bonds (distance) C4'-P energy: -49.230 bonds (distance) P-C4' energy: -47.091 flat angles C4'-P-C4' energy: -56.717 flat angles P-C4'-P energy: -43.971 tors. eta vs tors. theta energy: -82.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -745.482490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.482490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.482490 (E_RNA) where: Base-Base interactions energy: -493.505 where: short stacking energy: -223.151 Base-Backbone interact. energy: 4.379 local terms energy: -256.356737 where: bonds (distance) C4'-P energy: -52.578 bonds (distance) P-C4' energy: -51.448 flat angles C4'-P-C4' energy: -54.817 flat angles P-C4'-P energy: -35.788 tors. eta vs tors. theta energy: -61.726 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: 8 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -704.717212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.717212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.717212 (E_RNA) where: Base-Base interactions energy: -466.459 where: short stacking energy: -244.374 Base-Backbone interact. energy: -0.301 local terms energy: -237.958129 where: bonds (distance) C4'-P energy: -41.890 bonds (distance) P-C4' energy: -47.218 flat angles C4'-P-C4' energy: -51.074 flat angles P-C4'-P energy: -27.571 tors. eta vs tors. theta energy: -70.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -645.516340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.516340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.516340 (E_RNA) where: Base-Base interactions energy: -409.518 where: short stacking energy: -189.738 Base-Backbone interact. energy: -1.614 local terms energy: -234.384485 where: bonds (distance) C4'-P energy: -50.605 bonds (distance) P-C4' energy: -48.654 flat angles C4'-P-C4' energy: -50.641 flat angles P-C4'-P energy: -32.657 tors. eta vs tors. theta energy: -51.827 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: 5, replica: 4 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -629.379608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.379608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.379608 (E_RNA) where: Base-Base interactions energy: -400.894 where: short stacking energy: -189.015 Base-Backbone interact. energy: -1.251 local terms energy: -227.234639 where: bonds (distance) C4'-P energy: -48.848 bonds (distance) P-C4' energy: -44.567 flat angles C4'-P-C4' energy: -45.450 flat angles P-C4'-P energy: -33.899 tors. eta vs tors. theta energy: -54.470 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: 427 Temperature: 1.150000 Total energy: -604.138220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.138220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.138220 (E_RNA) where: Base-Base interactions energy: -399.379 where: short stacking energy: -155.905 Base-Backbone interact. energy: -0.377 local terms energy: -204.381736 where: bonds (distance) C4'-P energy: -42.648 bonds (distance) P-C4' energy: -48.613 flat angles C4'-P-C4' energy: -44.831 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -44.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -497.998667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.998667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.998667 (E_RNA) where: Base-Base interactions energy: -296.729 where: short stacking energy: -150.302 Base-Backbone interact. energy: 3.563 local terms energy: -204.832924 where: bonds (distance) C4'-P energy: -43.046 bonds (distance) P-C4' energy: -46.955 flat angles C4'-P-C4' energy: -44.015 flat angles P-C4'-P energy: -30.980 tors. eta vs tors. theta energy: -39.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -306.545420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.545420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.545420 (E_RNA) where: Base-Base interactions energy: -146.813 where: short stacking energy: -90.657 Base-Backbone interact. energy: -0.142 local terms energy: -159.590180 where: bonds (distance) C4'-P energy: -38.803 bonds (distance) P-C4' energy: -50.001 flat angles C4'-P-C4' energy: -42.572 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -6.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -278.220069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.220069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.220069 (E_RNA) where: Base-Base interactions energy: -129.048 where: short stacking energy: -75.748 Base-Backbone interact. energy: 0.522 local terms energy: -149.694500 where: bonds (distance) C4'-P energy: -44.747 bonds (distance) P-C4' energy: -49.370 flat angles C4'-P-C4' energy: -43.293 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: 3.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -255.199233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.199233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.199233 (E_RNA) where: Base-Base interactions energy: -100.835 where: short stacking energy: -65.137 Base-Backbone interact. energy: -2.217 local terms energy: -152.147995 where: bonds (distance) C4'-P energy: -38.649 bonds (distance) P-C4' energy: -47.281 flat angles C4'-P-C4' energy: -38.571 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -3.586 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: 1, replica: 7 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -814.006612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.006612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.006612 (E_RNA) where: Base-Base interactions energy: -548.328 where: short stacking energy: -264.979 Base-Backbone interact. energy: -0.920 local terms energy: -264.758217 where: bonds (distance) C4'-P energy: -46.574 bonds (distance) P-C4' energy: -49.415 flat angles C4'-P-C4' energy: -54.564 flat angles P-C4'-P energy: -35.211 tors. eta vs tors. theta energy: -78.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -733.166074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.166074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.166074 (E_RNA) where: Base-Base interactions energy: -498.439 where: short stacking energy: -220.458 Base-Backbone interact. energy: 7.824 local terms energy: -242.550616 where: bonds (distance) C4'-P energy: -48.936 bonds (distance) P-C4' energy: -51.804 flat angles C4'-P-C4' energy: -52.486 flat angles P-C4'-P energy: -36.009 tors. eta vs tors. theta energy: -53.315 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: 3, replica: 8 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -728.904068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.904068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.904068 (E_RNA) where: Base-Base interactions energy: -483.837 where: short stacking energy: -254.271 Base-Backbone interact. energy: 0.998 local terms energy: -246.065012 where: bonds (distance) C4'-P energy: -49.366 bonds (distance) P-C4' energy: -47.408 flat angles C4'-P-C4' energy: -46.222 flat angles P-C4'-P energy: -36.078 tors. eta vs tors. theta energy: -66.991 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: 10 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -659.831936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.831936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.831936 (E_RNA) where: Base-Base interactions energy: -412.716 where: short stacking energy: -207.710 Base-Backbone interact. energy: -0.284 local terms energy: -246.832214 where: bonds (distance) C4'-P energy: -41.836 bonds (distance) P-C4' energy: -51.711 flat angles C4'-P-C4' energy: -55.804 flat angles P-C4'-P energy: -34.912 tors. eta vs tors. theta energy: -62.571 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: 4 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -609.037478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.037478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.037478 (E_RNA) where: Base-Base interactions energy: -392.390 where: short stacking energy: -174.629 Base-Backbone interact. energy: -0.515 local terms energy: -216.132636 where: bonds (distance) C4'-P energy: -38.847 bonds (distance) P-C4' energy: -53.697 flat angles C4'-P-C4' energy: -51.506 flat angles P-C4'-P energy: -28.189 tors. eta vs tors. theta energy: -43.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -608.615908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.615908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.615908 (E_RNA) where: Base-Base interactions energy: -397.435 where: short stacking energy: -185.786 Base-Backbone interact. energy: -3.539 local terms energy: -207.641811 where: bonds (distance) C4'-P energy: -45.639 bonds (distance) P-C4' energy: -41.189 flat angles C4'-P-C4' energy: -48.988 flat angles P-C4'-P energy: -30.916 tors. eta vs tors. theta energy: -40.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -489.232478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.232478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.232478 (E_RNA) where: Base-Base interactions energy: -278.611 where: short stacking energy: -149.467 Base-Backbone interact. energy: 1.038 local terms energy: -211.659663 where: bonds (distance) C4'-P energy: -47.599 bonds (distance) P-C4' energy: -47.156 flat angles C4'-P-C4' energy: -48.479 flat angles P-C4'-P energy: -35.556 tors. eta vs tors. theta energy: -32.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -318.258669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.258669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.258669 (E_RNA) where: Base-Base interactions energy: -155.819 where: short stacking energy: -96.499 Base-Backbone interact. energy: 1.101 local terms energy: -163.541313 where: bonds (distance) C4'-P energy: -36.121 bonds (distance) P-C4' energy: -48.580 flat angles C4'-P-C4' energy: -43.505 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -12.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -292.584432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.584432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.584432 (E_RNA) where: Base-Base interactions energy: -133.603 where: short stacking energy: -85.427 Base-Backbone interact. energy: -0.382 local terms energy: -158.599354 where: bonds (distance) C4'-P energy: -38.490 bonds (distance) P-C4' energy: -52.199 flat angles C4'-P-C4' energy: -37.818 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -9.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -263.592929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.592929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.592929 (E_RNA) where: Base-Base interactions energy: -114.770 where: short stacking energy: -65.806 Base-Backbone interact. energy: -0.351 local terms energy: -148.471671 where: bonds (distance) C4'-P energy: -38.699 bonds (distance) P-C4' energy: -44.830 flat angles C4'-P-C4' energy: -37.975 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -3.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -800.203725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.203725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.203725 (E_RNA) where: Base-Base interactions energy: -517.576 where: short stacking energy: -256.011 Base-Backbone interact. energy: -0.380 local terms energy: -282.247868 where: bonds (distance) C4'-P energy: -47.718 bonds (distance) P-C4' energy: -50.076 flat angles C4'-P-C4' energy: -58.354 flat angles P-C4'-P energy: -43.696 tors. eta vs tors. theta energy: -82.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -754.828101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.828101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.828101 (E_RNA) where: Base-Base interactions energy: -492.341 where: short stacking energy: -248.779 Base-Backbone interact. energy: -1.299 local terms energy: -261.188774 where: bonds (distance) C4'-P energy: -47.009 bonds (distance) P-C4' energy: -44.003 flat angles C4'-P-C4' energy: -53.192 flat angles P-C4'-P energy: -41.424 tors. eta vs tors. theta energy: -75.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -708.789307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.789307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.789307 (E_RNA) where: Base-Base interactions energy: -477.734 where: short stacking energy: -216.531 Base-Backbone interact. energy: -1.031 local terms energy: -230.024500 where: bonds (distance) C4'-P energy: -43.513 bonds (distance) P-C4' energy: -40.460 flat angles C4'-P-C4' energy: -52.792 flat angles P-C4'-P energy: -32.991 tors. eta vs tors. theta energy: -60.267 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: 10 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -677.541589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.541589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.541589 (E_RNA) where: Base-Base interactions energy: -425.758 where: short stacking energy: -205.019 Base-Backbone interact. energy: -0.481 local terms energy: -251.302281 where: bonds (distance) C4'-P energy: -49.344 bonds (distance) P-C4' energy: -46.172 flat angles C4'-P-C4' energy: -51.641 flat angles P-C4'-P energy: -36.719 tors. eta vs tors. theta energy: -67.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -604.349405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.349405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.349405 (E_RNA) where: Base-Base interactions energy: -386.832 where: short stacking energy: -183.417 Base-Backbone interact. energy: 0.573 local terms energy: -218.090134 where: bonds (distance) C4'-P energy: -46.327 bonds (distance) P-C4' energy: -42.134 flat angles C4'-P-C4' energy: -41.002 flat angles P-C4'-P energy: -39.285 tors. eta vs tors. theta energy: -49.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -589.336901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.336901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.336901 (E_RNA) where: Base-Base interactions energy: -390.670 where: short stacking energy: -169.673 Base-Backbone interact. energy: 0.058 local terms energy: -198.725222 where: bonds (distance) C4'-P energy: -40.883 bonds (distance) P-C4' energy: -43.142 flat angles C4'-P-C4' energy: -50.870 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -38.207 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: 7, replica: 9 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -461.643705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.643705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.643705 (E_RNA) where: Base-Base interactions energy: -281.279 where: short stacking energy: -122.349 Base-Backbone interact. energy: -0.554 local terms energy: -179.810225 where: bonds (distance) C4'-P energy: -37.840 bonds (distance) P-C4' energy: -38.346 flat angles C4'-P-C4' energy: -40.611 flat angles P-C4'-P energy: -34.050 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: 8, replica: 6 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -310.499815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.499815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.499815 (E_RNA) where: Base-Base interactions energy: -148.803 where: short stacking energy: -93.581 Base-Backbone interact. energy: 4.157 local terms energy: -165.853951 where: bonds (distance) C4'-P energy: -37.428 bonds (distance) P-C4' energy: -46.162 flat angles C4'-P-C4' energy: -44.017 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: -10.790 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: 5 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -277.097351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.097351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.097351 (E_RNA) where: Base-Base interactions energy: -130.746 where: short stacking energy: -88.185 Base-Backbone interact. energy: 0.673 local terms energy: -147.024519 where: bonds (distance) C4'-P energy: -36.566 bonds (distance) P-C4' energy: -48.906 flat angles C4'-P-C4' energy: -34.437 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -10.317 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: 2 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -268.264085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.264085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.264085 (E_RNA) where: Base-Base interactions energy: -113.353 where: short stacking energy: -70.851 Base-Backbone interact. energy: -0.199 local terms energy: -154.712250 where: bonds (distance) C4'-P energy: -43.511 bonds (distance) P-C4' energy: -40.513 flat angles C4'-P-C4' energy: -39.842 flat angles P-C4'-P energy: -27.125 tors. eta vs tors. theta energy: -3.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -799.831033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.831033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.831033 (E_RNA) where: Base-Base interactions energy: -528.907 where: short stacking energy: -261.379 Base-Backbone interact. energy: -0.078 local terms energy: -270.845580 where: bonds (distance) C4'-P energy: -44.475 bonds (distance) P-C4' energy: -60.179 flat angles C4'-P-C4' energy: -57.886 flat angles P-C4'-P energy: -33.866 tors. eta vs tors. theta energy: -74.440 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: 8 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -749.308725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.308725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.308725 (E_RNA) where: Base-Base interactions energy: -479.462 where: short stacking energy: -249.173 Base-Backbone interact. energy: 0.240 local terms energy: -270.086850 where: bonds (distance) C4'-P energy: -48.575 bonds (distance) P-C4' energy: -54.032 flat angles C4'-P-C4' energy: -52.118 flat angles P-C4'-P energy: -38.284 tors. eta vs tors. theta energy: -77.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -704.305688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.305688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.305688 (E_RNA) where: Base-Base interactions energy: -487.683 where: short stacking energy: -205.858 Base-Backbone interact. energy: -1.933 local terms energy: -214.690038 where: bonds (distance) C4'-P energy: -37.901 bonds (distance) P-C4' energy: -41.834 flat angles C4'-P-C4' energy: -53.053 flat angles P-C4'-P energy: -27.731 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: 4, replica: 10 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -673.964007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.964007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.964007 (E_RNA) where: Base-Base interactions energy: -439.587 where: short stacking energy: -211.525 Base-Backbone interact. energy: 1.408 local terms energy: -235.785041 where: bonds (distance) C4'-P energy: -47.895 bonds (distance) P-C4' energy: -41.816 flat angles C4'-P-C4' energy: -50.583 flat angles P-C4'-P energy: -34.136 tors. eta vs tors. theta energy: -61.355 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: 1 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -594.857777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.857777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.857777 (E_RNA) where: Base-Base interactions energy: -389.022 where: short stacking energy: -181.960 Base-Backbone interact. energy: 0.395 local terms energy: -206.230234 where: bonds (distance) C4'-P energy: -39.753 bonds (distance) P-C4' energy: -49.812 flat angles C4'-P-C4' energy: -45.140 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -46.210 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: 4 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -575.022238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.022238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.022238 (E_RNA) where: Base-Base interactions energy: -375.026 where: short stacking energy: -180.027 Base-Backbone interact. energy: -0.184 local terms energy: -199.811524 where: bonds (distance) C4'-P energy: -36.618 bonds (distance) P-C4' energy: -39.433 flat angles C4'-P-C4' energy: -40.718 flat angles P-C4'-P energy: -34.301 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -462.088937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.088937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.088937 (E_RNA) where: Base-Base interactions energy: -272.543 where: short stacking energy: -126.590 Base-Backbone interact. energy: -0.309 local terms energy: -189.236921 where: bonds (distance) C4'-P energy: -36.387 bonds (distance) P-C4' energy: -50.227 flat angles C4'-P-C4' energy: -42.775 flat angles P-C4'-P energy: -29.218 tors. eta vs tors. theta energy: -30.630 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: 6 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -333.101978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.101978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.101978 (E_RNA) where: Base-Base interactions energy: -167.194 where: short stacking energy: -99.989 Base-Backbone interact. energy: -0.103 local terms energy: -165.805266 where: bonds (distance) C4'-P energy: -42.493 bonds (distance) P-C4' energy: -48.394 flat angles C4'-P-C4' energy: -36.704 flat angles P-C4'-P energy: -30.915 tors. eta vs tors. theta energy: -7.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -331.687759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.687759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.687759 (E_RNA) where: Base-Base interactions energy: -171.665 where: short stacking energy: -114.340 Base-Backbone interact. energy: -0.533 local terms energy: -159.489822 where: bonds (distance) C4'-P energy: -44.457 bonds (distance) P-C4' energy: -40.797 flat angles C4'-P-C4' energy: -39.150 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -14.317 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: 2 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -244.693654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.693654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.693654 (E_RNA) where: Base-Base interactions energy: -112.857 where: short stacking energy: -62.256 Base-Backbone interact. energy: -0.079 local terms energy: -131.757431 where: bonds (distance) C4'-P energy: -38.478 bonds (distance) P-C4' energy: -49.802 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -24.738 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: 1, replica: 7 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -814.134536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.134536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.134536 (E_RNA) where: Base-Base interactions energy: -541.908 where: short stacking energy: -267.653 Base-Backbone interact. energy: -0.560 local terms energy: -271.666278 where: bonds (distance) C4'-P energy: -48.171 bonds (distance) P-C4' energy: -54.910 flat angles C4'-P-C4' energy: -51.217 flat angles P-C4'-P energy: -37.370 tors. eta vs tors. theta energy: -79.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -752.091942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.091942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.091942 (E_RNA) where: Base-Base interactions energy: -479.579 where: short stacking energy: -256.242 Base-Backbone interact. energy: -0.389 local terms energy: -272.123544 where: bonds (distance) C4'-P energy: -46.131 bonds (distance) P-C4' energy: -54.000 flat angles C4'-P-C4' energy: -55.465 flat angles P-C4'-P energy: -39.120 tors. eta vs tors. theta energy: -77.408 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: 3 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -717.909966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.909966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.909966 (E_RNA) where: Base-Base interactions energy: -486.532 where: short stacking energy: -207.122 Base-Backbone interact. energy: 1.022 local terms energy: -232.399910 where: bonds (distance) C4'-P energy: -52.086 bonds (distance) P-C4' energy: -35.580 flat angles C4'-P-C4' energy: -49.660 flat angles P-C4'-P energy: -38.649 tors. eta vs tors. theta energy: -56.424 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: 10 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -677.008632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.008632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.008632 (E_RNA) where: Base-Base interactions energy: -435.873 where: short stacking energy: -206.445 Base-Backbone interact. energy: -0.266 local terms energy: -240.869016 where: bonds (distance) C4'-P energy: -46.327 bonds (distance) P-C4' energy: -47.851 flat angles C4'-P-C4' energy: -57.680 flat angles P-C4'-P energy: -29.331 tors. eta vs tors. theta energy: -59.679 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: 1 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -615.942733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.942733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.942733 (E_RNA) where: Base-Base interactions energy: -412.327 where: short stacking energy: -172.737 Base-Backbone interact. energy: 2.646 local terms energy: -206.261506 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -52.581 flat angles C4'-P-C4' energy: -49.180 flat angles P-C4'-P energy: -34.613 tors. eta vs tors. theta energy: -40.140 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: 4 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -519.273904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.273904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.273904 (E_RNA) where: Base-Base interactions energy: -337.542 where: short stacking energy: -147.464 Base-Backbone interact. energy: 0.080 local terms energy: -181.812213 where: bonds (distance) C4'-P energy: -43.507 bonds (distance) P-C4' energy: -36.566 flat angles C4'-P-C4' energy: -43.219 flat angles P-C4'-P energy: -28.146 tors. eta vs tors. theta energy: -30.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -484.371413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.371413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.371413 (E_RNA) where: Base-Base interactions energy: -287.259 where: short stacking energy: -130.588 Base-Backbone interact. energy: -0.341 local terms energy: -196.771132 where: bonds (distance) C4'-P energy: -50.017 bonds (distance) P-C4' energy: -42.081 flat angles C4'-P-C4' energy: -43.644 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -34.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -331.568277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.568277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.568277 (E_RNA) where: Base-Base interactions energy: -166.211 where: short stacking energy: -92.878 Base-Backbone interact. energy: -0.915 local terms energy: -164.442464 where: bonds (distance) C4'-P energy: -36.750 bonds (distance) P-C4' energy: -45.753 flat angles C4'-P-C4' energy: -46.822 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -11.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -236.799514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.799514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.799514 (E_RNA) where: Base-Base interactions energy: -105.162 where: short stacking energy: -68.235 Base-Backbone interact. energy: 1.391 local terms energy: -133.029167 where: bonds (distance) C4'-P energy: -46.017 bonds (distance) P-C4' energy: -44.139 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -0.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -210.852239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.852239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.852239 (E_RNA) where: Base-Base interactions energy: -82.410 where: short stacking energy: -58.763 Base-Backbone interact. energy: -0.176 local terms energy: -128.265904 where: bonds (distance) C4'-P energy: -33.012 bonds (distance) P-C4' energy: -37.549 flat angles C4'-P-C4' energy: -42.807 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: 7.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -801.372300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.372300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.372300 (E_RNA) where: Base-Base interactions energy: -551.096 where: short stacking energy: -248.777 Base-Backbone interact. energy: -0.798 local terms energy: -249.478970 where: bonds (distance) C4'-P energy: -46.348 bonds (distance) P-C4' energy: -44.059 flat angles C4'-P-C4' energy: -51.829 flat angles P-C4'-P energy: -32.850 tors. eta vs tors. theta energy: -74.393 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: 432 Temperature: 0.950000 Total energy: -754.998487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.998487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.998487 (E_RNA) where: Base-Base interactions energy: -504.057 where: short stacking energy: -253.852 Base-Backbone interact. energy: -0.358 local terms energy: -250.583364 where: bonds (distance) C4'-P energy: -40.363 bonds (distance) P-C4' energy: -50.536 flat angles C4'-P-C4' energy: -52.267 flat angles P-C4'-P energy: -35.658 tors. eta vs tors. theta energy: -71.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -723.122033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.122033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.122033 (E_RNA) where: Base-Base interactions energy: -464.040 where: short stacking energy: -236.752 Base-Backbone interact. energy: 1.063 local terms energy: -260.145741 where: bonds (distance) C4'-P energy: -50.712 bonds (distance) P-C4' energy: -46.251 flat angles C4'-P-C4' energy: -58.344 flat angles P-C4'-P energy: -36.369 tors. eta vs tors. theta energy: -68.470 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: 3 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -703.081171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.081171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.081171 (E_RNA) where: Base-Base interactions energy: -479.141 where: short stacking energy: -196.366 Base-Backbone interact. energy: 2.261 local terms energy: -226.200997 where: bonds (distance) C4'-P energy: -54.236 bonds (distance) P-C4' energy: -38.517 flat angles C4'-P-C4' energy: -47.746 flat angles P-C4'-P energy: -39.577 tors. eta vs tors. theta energy: -46.125 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: 1 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -642.556973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.556973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.556973 (E_RNA) where: Base-Base interactions energy: -439.633 where: short stacking energy: -185.097 Base-Backbone interact. energy: -1.009 local terms energy: -201.914028 where: bonds (distance) C4'-P energy: -42.113 bonds (distance) P-C4' energy: -37.883 flat angles C4'-P-C4' energy: -47.549 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -552.105609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.105609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.105609 (E_RNA) where: Base-Base interactions energy: -347.498 where: short stacking energy: -174.192 Base-Backbone interact. energy: -1.323 local terms energy: -203.284534 where: bonds (distance) C4'-P energy: -48.032 bonds (distance) P-C4' energy: -40.424 flat angles C4'-P-C4' energy: -48.663 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -44.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -479.282116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.282116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.282116 (E_RNA) where: Base-Base interactions energy: -295.710 where: short stacking energy: -151.413 Base-Backbone interact. energy: -1.076 local terms energy: -182.495804 where: bonds (distance) C4'-P energy: -37.977 bonds (distance) P-C4' energy: -42.947 flat angles C4'-P-C4' energy: -41.995 flat angles P-C4'-P energy: -28.062 tors. eta vs tors. theta energy: -31.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -306.210427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.210427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.210427 (E_RNA) where: Base-Base interactions energy: -150.676 where: short stacking energy: -92.094 Base-Backbone interact. energy: 1.285 local terms energy: -156.819483 where: bonds (distance) C4'-P energy: -45.122 bonds (distance) P-C4' energy: -41.360 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -11.819 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: 5 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -228.709354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.709354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.709354 (E_RNA) where: Base-Base interactions energy: -82.245 where: short stacking energy: -82.345 Base-Backbone interact. energy: 0.262 local terms energy: -146.726897 where: bonds (distance) C4'-P energy: -35.097 bonds (distance) P-C4' energy: -51.838 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -28.326 tors. eta vs tors. theta energy: -3.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -202.528581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.528581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.528581 (E_RNA) where: Base-Base interactions energy: -79.093 where: short stacking energy: -65.193 Base-Backbone interact. energy: -1.393 local terms energy: -122.042805 where: bonds (distance) C4'-P energy: -38.986 bonds (distance) P-C4' energy: -36.530 flat angles C4'-P-C4' energy: -35.412 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: 9.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -807.142665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.142665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.142665 (E_RNA) where: Base-Base interactions energy: -540.747 where: short stacking energy: -246.863 Base-Backbone interact. energy: 0.376 local terms energy: -266.772096 where: bonds (distance) C4'-P energy: -51.147 bonds (distance) P-C4' energy: -53.985 flat angles C4'-P-C4' energy: -55.821 flat angles P-C4'-P energy: -31.334 tors. eta vs tors. theta energy: -74.486 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: 8 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -740.424459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.424459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.424459 (E_RNA) where: Base-Base interactions energy: -499.147 where: short stacking energy: -241.448 Base-Backbone interact. energy: -0.223 local terms energy: -241.054682 where: bonds (distance) C4'-P energy: -40.168 bonds (distance) P-C4' energy: -45.128 flat angles C4'-P-C4' energy: -52.182 flat angles P-C4'-P energy: -32.936 tors. eta vs tors. theta energy: -70.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -690.173140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.173140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.173140 (E_RNA) where: Base-Base interactions energy: -453.376 where: short stacking energy: -207.530 Base-Backbone interact. energy: -0.626 local terms energy: -236.171223 where: bonds (distance) C4'-P energy: -49.246 bonds (distance) P-C4' energy: -44.887 flat angles C4'-P-C4' energy: -52.937 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -62.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -703.737944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.737944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.737944 (E_RNA) where: Base-Base interactions energy: -481.409 where: short stacking energy: -201.742 Base-Backbone interact. energy: -1.541 local terms energy: -220.787967 where: bonds (distance) C4'-P energy: -41.519 bonds (distance) P-C4' energy: -46.663 flat angles C4'-P-C4' energy: -50.813 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -55.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -636.488654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.488654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.488654 (E_RNA) where: Base-Base interactions energy: -434.695 where: short stacking energy: -181.092 Base-Backbone interact. energy: 1.025 local terms energy: -202.818043 where: bonds (distance) C4'-P energy: -41.960 bonds (distance) P-C4' energy: -46.085 flat angles C4'-P-C4' energy: -49.744 flat angles P-C4'-P energy: -31.902 tors. eta vs tors. theta energy: -33.127 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: 4 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -561.334049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.334049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.334049 (E_RNA) where: Base-Base interactions energy: -348.740 where: short stacking energy: -153.387 Base-Backbone interact. energy: -0.754 local terms energy: -211.839268 where: bonds (distance) C4'-P energy: -43.312 bonds (distance) P-C4' energy: -51.951 flat angles C4'-P-C4' energy: -50.518 flat angles P-C4'-P energy: -30.657 tors. eta vs tors. theta energy: -35.402 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: 7, replica: 9 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -470.813737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.813737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.813737 (E_RNA) where: Base-Base interactions energy: -294.364 where: short stacking energy: -148.094 Base-Backbone interact. energy: -0.833 local terms energy: -175.616077 where: bonds (distance) C4'-P energy: -37.693 bonds (distance) P-C4' energy: -44.009 flat angles C4'-P-C4' energy: -41.815 flat angles P-C4'-P energy: -16.876 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: 8, replica: 6 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -347.190263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.190263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.190263 (E_RNA) where: Base-Base interactions energy: -185.504 where: short stacking energy: -119.284 Base-Backbone interact. energy: -0.540 local terms energy: -161.146345 where: bonds (distance) C4'-P energy: -30.165 bonds (distance) P-C4' energy: -42.412 flat angles C4'-P-C4' energy: -46.116 flat angles P-C4'-P energy: -25.752 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: 9, replica: 5 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -248.920863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.920863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.920863 (E_RNA) where: Base-Base interactions energy: -102.903 where: short stacking energy: -68.805 Base-Backbone interact. energy: 0.521 local terms energy: -146.538763 where: bonds (distance) C4'-P energy: -36.599 bonds (distance) P-C4' energy: -48.536 flat angles C4'-P-C4' energy: -38.964 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -0.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -222.412874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.412874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.412874 (E_RNA) where: Base-Base interactions energy: -61.966 where: short stacking energy: -59.843 Base-Backbone interact. energy: 1.968 local terms energy: -162.415184 where: bonds (distance) C4'-P energy: -43.665 bonds (distance) P-C4' energy: -52.681 flat angles C4'-P-C4' energy: -47.667 flat angles P-C4'-P energy: -27.179 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: 1, replica: 7 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -796.999731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.999731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.999731 (E_RNA) where: Base-Base interactions energy: -520.953 where: short stacking energy: -248.813 Base-Backbone interact. energy: 0.174 local terms energy: -276.220617 where: bonds (distance) C4'-P energy: -56.186 bonds (distance) P-C4' energy: -56.103 flat angles C4'-P-C4' energy: -52.270 flat angles P-C4'-P energy: -34.901 tors. eta vs tors. theta energy: -76.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -734.381155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.381155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.381155 (E_RNA) where: Base-Base interactions energy: -483.163 where: short stacking energy: -243.700 Base-Backbone interact. energy: -0.138 local terms energy: -251.080735 where: bonds (distance) C4'-P energy: -53.354 bonds (distance) P-C4' energy: -45.515 flat angles C4'-P-C4' energy: -46.869 flat angles P-C4'-P energy: -34.254 tors. eta vs tors. theta energy: -71.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -726.544800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.544800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.544800 (E_RNA) where: Base-Base interactions energy: -506.586 where: short stacking energy: -205.847 Base-Backbone interact. energy: 0.472 local terms energy: -220.430864 where: bonds (distance) C4'-P energy: -36.624 bonds (distance) P-C4' energy: -45.455 flat angles C4'-P-C4' energy: -48.580 flat angles P-C4'-P energy: -34.938 tors. eta vs tors. theta energy: -54.834 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: 10 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -702.510375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.510375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.510375 (E_RNA) where: Base-Base interactions energy: -445.922 where: short stacking energy: -222.026 Base-Backbone interact. energy: -0.288 local terms energy: -256.300670 where: bonds (distance) C4'-P energy: -43.327 bonds (distance) P-C4' energy: -53.656 flat angles C4'-P-C4' energy: -49.680 flat angles P-C4'-P energy: -35.542 tors. eta vs tors. theta energy: -74.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -644.957724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.957724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.957724 (E_RNA) where: Base-Base interactions energy: -436.671 where: short stacking energy: -200.181 Base-Backbone interact. energy: -0.723 local terms energy: -207.564169 where: bonds (distance) C4'-P energy: -31.818 bonds (distance) P-C4' energy: -42.020 flat angles C4'-P-C4' energy: -44.706 flat angles P-C4'-P energy: -31.068 tors. eta vs tors. theta energy: -57.952 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: 6, replica: 4 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -594.691332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.691332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.691332 (E_RNA) where: Base-Base interactions energy: -389.762 where: short stacking energy: -177.313 Base-Backbone interact. energy: -0.265 local terms energy: -204.664212 where: bonds (distance) C4'-P energy: -35.621 bonds (distance) P-C4' energy: -35.086 flat angles C4'-P-C4' energy: -52.035 flat angles P-C4'-P energy: -31.068 tors. eta vs tors. theta energy: -50.854 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: 9 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -489.715338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.715338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.715338 (E_RNA) where: Base-Base interactions energy: -288.957 where: short stacking energy: -129.145 Base-Backbone interact. energy: 1.069 local terms energy: -201.827602 where: bonds (distance) C4'-P energy: -47.532 bonds (distance) P-C4' energy: -51.612 flat angles C4'-P-C4' energy: -41.593 flat angles P-C4'-P energy: -27.990 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: 8, replica: 6 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -323.509887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.509887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.509887 (E_RNA) where: Base-Base interactions energy: -153.601 where: short stacking energy: -80.982 Base-Backbone interact. energy: 0.718 local terms energy: -170.626828 where: bonds (distance) C4'-P energy: -46.294 bonds (distance) P-C4' energy: -43.934 flat angles C4'-P-C4' energy: -40.484 flat angles P-C4'-P energy: -28.672 tors. eta vs tors. theta energy: -11.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -262.234294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.234294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.234294 (E_RNA) where: Base-Base interactions energy: -93.830 where: short stacking energy: -85.430 Base-Backbone interact. energy: 1.553 local terms energy: -169.957437 where: bonds (distance) C4'-P energy: -47.917 bonds (distance) P-C4' energy: -45.600 flat angles C4'-P-C4' energy: -37.013 flat angles P-C4'-P energy: -32.040 tors. eta vs tors. theta energy: -7.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -235.900170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.900170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.900170 (E_RNA) where: Base-Base interactions energy: -99.163 where: short stacking energy: -60.418 Base-Backbone interact. energy: -1.499 local terms energy: -135.238177 where: bonds (distance) C4'-P energy: -47.320 bonds (distance) P-C4' energy: -49.395 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: 6.818 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: 7 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -803.676444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.676444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.676444 (E_RNA) where: Base-Base interactions energy: -538.357 where: short stacking energy: -257.274 Base-Backbone interact. energy: -0.122 local terms energy: -265.198114 where: bonds (distance) C4'-P energy: -46.930 bonds (distance) P-C4' energy: -46.934 flat angles C4'-P-C4' energy: -52.868 flat angles P-C4'-P energy: -44.967 tors. eta vs tors. theta energy: -73.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -733.334464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.334464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.334464 (E_RNA) where: Base-Base interactions energy: -492.813 where: short stacking energy: -201.185 Base-Backbone interact. energy: -1.388 local terms energy: -239.133185 where: bonds (distance) C4'-P energy: -46.112 bonds (distance) P-C4' energy: -55.611 flat angles C4'-P-C4' energy: -54.345 flat angles P-C4'-P energy: -32.503 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -736.082331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.082331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.082331 (E_RNA) where: Base-Base interactions energy: -479.076 where: short stacking energy: -240.733 Base-Backbone interact. energy: 0.616 local terms energy: -257.621901 where: bonds (distance) C4'-P energy: -42.930 bonds (distance) P-C4' energy: -48.151 flat angles C4'-P-C4' energy: -58.881 flat angles P-C4'-P energy: -34.351 tors. eta vs tors. theta energy: -73.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -689.115050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.115050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.115050 (E_RNA) where: Base-Base interactions energy: -445.972 where: short stacking energy: -227.972 Base-Backbone interact. energy: -0.502 local terms energy: -242.641940 where: bonds (distance) C4'-P energy: -35.555 bonds (distance) P-C4' energy: -50.114 flat angles C4'-P-C4' energy: -53.087 flat angles P-C4'-P energy: -36.469 tors. eta vs tors. theta energy: -67.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -675.743775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.743775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.743775 (E_RNA) where: Base-Base interactions energy: -438.010 where: short stacking energy: -206.755 Base-Backbone interact. energy: -1.604 local terms energy: -236.129759 where: bonds (distance) C4'-P energy: -48.764 bonds (distance) P-C4' energy: -46.476 flat angles C4'-P-C4' energy: -56.272 flat angles P-C4'-P energy: -31.450 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: 6, replica: 4 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -547.684632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.684632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.684632 (E_RNA) where: Base-Base interactions energy: -340.806 where: short stacking energy: -152.935 Base-Backbone interact. energy: -0.189 local terms energy: -206.690135 where: bonds (distance) C4'-P energy: -45.917 bonds (distance) P-C4' energy: -49.868 flat angles C4'-P-C4' energy: -51.370 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -37.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -482.265401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.265401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.265401 (E_RNA) where: Base-Base interactions energy: -287.120 where: short stacking energy: -147.726 Base-Backbone interact. energy: -0.696 local terms energy: -194.449962 where: bonds (distance) C4'-P energy: -41.745 bonds (distance) P-C4' energy: -47.540 flat angles C4'-P-C4' energy: -44.105 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -35.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -240.710029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.710029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.710029 (E_RNA) where: Base-Base interactions energy: -95.546 where: short stacking energy: -89.235 Base-Backbone interact. energy: 0.830 local terms energy: -145.993935 where: bonds (distance) C4'-P energy: -41.151 bonds (distance) P-C4' energy: -43.580 flat angles C4'-P-C4' energy: -42.614 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -0.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -316.415208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.415208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.415208 (E_RNA) where: Base-Base interactions energy: -159.603 where: short stacking energy: -100.797 Base-Backbone interact. energy: 0.762 local terms energy: -157.574430 where: bonds (distance) C4'-P energy: -39.542 bonds (distance) P-C4' energy: -38.870 flat angles C4'-P-C4' energy: -40.391 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -20.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -245.512318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.512318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.512318 (E_RNA) where: Base-Base interactions energy: -109.064 where: short stacking energy: -67.306 Base-Backbone interact. energy: 0.114 local terms energy: -136.562219 where: bonds (distance) C4'-P energy: -36.314 bonds (distance) P-C4' energy: -36.578 flat angles C4'-P-C4' energy: -35.123 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -4.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -799.318705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.318705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.318705 (E_RNA) where: Base-Base interactions energy: -536.652 where: short stacking energy: -259.692 Base-Backbone interact. energy: 0.869 local terms energy: -263.536492 where: bonds (distance) C4'-P energy: -50.749 bonds (distance) P-C4' energy: -51.012 flat angles C4'-P-C4' energy: -51.685 flat angles P-C4'-P energy: -34.994 tors. eta vs tors. theta energy: -75.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -741.280903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.280903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.280903 (E_RNA) where: Base-Base interactions energy: -518.718 where: short stacking energy: -201.325 Base-Backbone interact. energy: -1.984 local terms energy: -220.578948 where: bonds (distance) C4'-P energy: -50.172 bonds (distance) P-C4' energy: -41.659 flat angles C4'-P-C4' energy: -54.566 flat angles P-C4'-P energy: -31.792 tors. eta vs tors. theta energy: -42.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -717.230284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.230284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.230284 (E_RNA) where: Base-Base interactions energy: -463.807 where: short stacking energy: -237.572 Base-Backbone interact. energy: -0.389 local terms energy: -253.034566 where: bonds (distance) C4'-P energy: -45.235 bonds (distance) P-C4' energy: -45.442 flat angles C4'-P-C4' energy: -54.524 flat angles P-C4'-P energy: -36.202 tors. eta vs tors. theta energy: -71.632 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: 10 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -678.178724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.178724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.178724 (E_RNA) where: Base-Base interactions energy: -429.434 where: short stacking energy: -214.038 Base-Backbone interact. energy: -0.247 local terms energy: -248.497968 where: bonds (distance) C4'-P energy: -47.402 bonds (distance) P-C4' energy: -49.832 flat angles C4'-P-C4' energy: -52.006 flat angles P-C4'-P energy: -31.608 tors. eta vs tors. theta energy: -67.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -690.777210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.777210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.777210 (E_RNA) where: Base-Base interactions energy: -451.042 where: short stacking energy: -197.301 Base-Backbone interact. energy: -0.770 local terms energy: -238.965039 where: bonds (distance) C4'-P energy: -49.305 bonds (distance) P-C4' energy: -41.704 flat angles C4'-P-C4' energy: -54.111 flat angles P-C4'-P energy: -30.874 tors. eta vs tors. theta energy: -62.971 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: 6, replica: 4 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -549.564962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.564962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.564962 (E_RNA) where: Base-Base interactions energy: -361.516 where: short stacking energy: -152.297 Base-Backbone interact. energy: 0.110 local terms energy: -188.159933 where: bonds (distance) C4'-P energy: -44.687 bonds (distance) P-C4' energy: -38.540 flat angles C4'-P-C4' energy: -42.678 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -36.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -487.716086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.716086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.716086 (E_RNA) where: Base-Base interactions energy: -304.171 where: short stacking energy: -142.282 Base-Backbone interact. energy: -1.291 local terms energy: -182.254403 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -38.066 flat angles C4'-P-C4' energy: -48.354 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -32.745 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: 436 Temperature: 1.250000 Total energy: -265.625327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.625327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.625327 (E_RNA) where: Base-Base interactions energy: -136.092 where: short stacking energy: -94.909 Base-Backbone interact. energy: -1.089 local terms energy: -128.443939 where: bonds (distance) C4'-P energy: -35.985 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -39.472 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -8.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -286.130990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.130990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.130990 (E_RNA) where: Base-Base interactions energy: -143.557 where: short stacking energy: -93.478 Base-Backbone interact. energy: -0.643 local terms energy: -141.930280 where: bonds (distance) C4'-P energy: -35.895 bonds (distance) P-C4' energy: -48.188 flat angles C4'-P-C4' energy: -39.024 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -4.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -210.610610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.610610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.610610 (E_RNA) where: Base-Base interactions energy: -70.223 where: short stacking energy: -61.330 Base-Backbone interact. energy: 0.686 local terms energy: -141.073512 where: bonds (distance) C4'-P energy: -43.202 bonds (distance) P-C4' energy: -43.548 flat angles C4'-P-C4' energy: -36.063 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: 0.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -811.615621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.615621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.615621 (E_RNA) where: Base-Base interactions energy: -543.969 where: short stacking energy: -256.258 Base-Backbone interact. energy: -0.301 local terms energy: -267.345664 where: bonds (distance) C4'-P energy: -52.565 bonds (distance) P-C4' energy: -47.920 flat angles C4'-P-C4' energy: -53.259 flat angles P-C4'-P energy: -35.396 tors. eta vs tors. theta energy: -78.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -750.343538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.343538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.343538 (E_RNA) where: Base-Base interactions energy: -511.978 where: short stacking energy: -210.960 Base-Backbone interact. energy: -1.818 local terms energy: -236.547389 where: bonds (distance) C4'-P energy: -41.797 bonds (distance) P-C4' energy: -54.124 flat angles C4'-P-C4' energy: -52.691 flat angles P-C4'-P energy: -31.013 tors. eta vs tors. theta energy: -56.922 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: 3, replica: 8 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -675.581317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.581317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.581317 (E_RNA) where: Base-Base interactions energy: -439.612 where: short stacking energy: -210.985 Base-Backbone interact. energy: 0.610 local terms energy: -236.578511 where: bonds (distance) C4'-P energy: -49.356 bonds (distance) P-C4' energy: -49.766 flat angles C4'-P-C4' energy: -48.165 flat angles P-C4'-P energy: -30.600 tors. eta vs tors. theta energy: -58.691 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: 1 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -711.490238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.490238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.490238 (E_RNA) where: Base-Base interactions energy: -472.178 where: short stacking energy: -211.320 Base-Backbone interact. energy: -1.831 local terms energy: -237.481090 where: bonds (distance) C4'-P energy: -49.433 bonds (distance) P-C4' energy: -48.964 flat angles C4'-P-C4' energy: -49.980 flat angles P-C4'-P energy: -35.733 tors. eta vs tors. theta energy: -53.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -699.247805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.247805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.247805 (E_RNA) where: Base-Base interactions energy: -451.738 where: short stacking energy: -217.052 Base-Backbone interact. energy: -1.160 local terms energy: -246.349811 where: bonds (distance) C4'-P energy: -49.593 bonds (distance) P-C4' energy: -45.586 flat angles C4'-P-C4' energy: -55.259 flat angles P-C4'-P energy: -30.721 tors. eta vs tors. theta energy: -65.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -534.927941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.927941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.927941 (E_RNA) where: Base-Base interactions energy: -326.485 where: short stacking energy: -160.422 Base-Backbone interact. energy: -1.196 local terms energy: -207.247273 where: bonds (distance) C4'-P energy: -53.606 bonds (distance) P-C4' energy: -37.806 flat angles C4'-P-C4' energy: -44.122 flat angles P-C4'-P energy: -33.257 tors. eta vs tors. theta energy: -38.457 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: 9 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -473.067729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.067729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.067729 (E_RNA) where: Base-Base interactions energy: -286.904 where: short stacking energy: -147.057 Base-Backbone interact. energy: -0.503 local terms energy: -185.660264 where: bonds (distance) C4'-P energy: -31.276 bonds (distance) P-C4' energy: -45.925 flat angles C4'-P-C4' energy: -51.065 flat angles P-C4'-P energy: -30.416 tors. eta vs tors. theta energy: -26.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -319.650095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.650095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.650095 (E_RNA) where: Base-Base interactions energy: -159.368 where: short stacking energy: -114.077 Base-Backbone interact. energy: -0.602 local terms energy: -159.680641 where: bonds (distance) C4'-P energy: -38.578 bonds (distance) P-C4' energy: -48.382 flat angles C4'-P-C4' energy: -34.861 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -15.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -236.448836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.448836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.448836 (E_RNA) where: Base-Base interactions energy: -104.964 where: short stacking energy: -64.909 Base-Backbone interact. energy: -0.938 local terms energy: -130.546922 where: bonds (distance) C4'-P energy: -42.668 bonds (distance) P-C4' energy: -39.882 flat angles C4'-P-C4' energy: -37.616 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: 7.332 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: 5 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -222.116206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.116206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.116206 (E_RNA) where: Base-Base interactions energy: -63.452 where: short stacking energy: -56.897 Base-Backbone interact. energy: -1.690 local terms energy: -156.973985 where: bonds (distance) C4'-P energy: -47.176 bonds (distance) P-C4' energy: -48.384 flat angles C4'-P-C4' energy: -36.136 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -0.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -801.108234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.108234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.108234 (E_RNA) where: Base-Base interactions energy: -523.140 where: short stacking energy: -257.091 Base-Backbone interact. energy: -0.083 local terms energy: -277.884896 where: bonds (distance) C4'-P energy: -53.223 bonds (distance) P-C4' energy: -47.515 flat angles C4'-P-C4' energy: -56.321 flat angles P-C4'-P energy: -40.990 tors. eta vs tors. theta energy: -79.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -737.868339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.868339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.868339 (E_RNA) where: Base-Base interactions energy: -507.400 where: short stacking energy: -206.187 Base-Backbone interact. energy: -0.541 local terms energy: -229.928045 where: bonds (distance) C4'-P energy: -49.064 bonds (distance) P-C4' energy: -41.872 flat angles C4'-P-C4' energy: -54.950 flat angles P-C4'-P energy: -32.801 tors. eta vs tors. theta energy: -51.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -725.910800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.910800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.910800 (E_RNA) where: Base-Base interactions energy: -474.388 where: short stacking energy: -222.445 Base-Backbone interact. energy: -1.196 local terms energy: -250.326657 where: bonds (distance) C4'-P energy: -44.006 bonds (distance) P-C4' energy: -49.579 flat angles C4'-P-C4' energy: -54.871 flat angles P-C4'-P energy: -34.287 tors. eta vs tors. theta energy: -67.583 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: 8 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -649.559550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.559550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.559550 (E_RNA) where: Base-Base interactions energy: -423.165 where: short stacking energy: -190.333 Base-Backbone interact. energy: -0.783 local terms energy: -225.611742 where: bonds (distance) C4'-P energy: -36.070 bonds (distance) P-C4' energy: -44.222 flat angles C4'-P-C4' energy: -54.362 flat angles P-C4'-P energy: -31.629 tors. eta vs tors. theta energy: -59.329 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: 5, replica: 10 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -684.315083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.315083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.315083 (E_RNA) where: Base-Base interactions energy: -437.887 where: short stacking energy: -207.242 Base-Backbone interact. energy: 1.287 local terms energy: -247.714881 where: bonds (distance) C4'-P energy: -46.957 bonds (distance) P-C4' energy: -50.952 flat angles C4'-P-C4' energy: -45.755 flat angles P-C4'-P energy: -36.576 tors. eta vs tors. theta energy: -67.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -547.044476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.044476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.044476 (E_RNA) where: Base-Base interactions energy: -356.617 where: short stacking energy: -166.703 Base-Backbone interact. energy: 0.834 local terms energy: -191.261322 where: bonds (distance) C4'-P energy: -38.382 bonds (distance) P-C4' energy: -48.620 flat angles C4'-P-C4' energy: -41.555 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -37.384 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: 7, replica: 9 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -498.791362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.791362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.791362 (E_RNA) where: Base-Base interactions energy: -304.029 where: short stacking energy: -147.322 Base-Backbone interact. energy: -0.231 local terms energy: -194.531262 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -51.386 flat angles C4'-P-C4' energy: -44.406 flat angles P-C4'-P energy: -31.272 tors. eta vs tors. theta energy: -39.980 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: 6 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -313.827850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.827850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.827850 (E_RNA) where: Base-Base interactions energy: -155.972 where: short stacking energy: -86.108 Base-Backbone interact. energy: 0.228 local terms energy: -158.083320 where: bonds (distance) C4'-P energy: -39.849 bonds (distance) P-C4' energy: -52.481 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -9.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -250.441813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.441813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.441813 (E_RNA) where: Base-Base interactions energy: -99.596 where: short stacking energy: -76.064 Base-Backbone interact. energy: -0.804 local terms energy: -150.042546 where: bonds (distance) C4'-P energy: -45.811 bonds (distance) P-C4' energy: -40.260 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -28.244 tors. eta vs tors. theta energy: -6.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -213.149833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.149833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.149833 (E_RNA) where: Base-Base interactions energy: -63.470 where: short stacking energy: -59.008 Base-Backbone interact. energy: 1.106 local terms energy: -150.785929 where: bonds (distance) C4'-P energy: -46.665 bonds (distance) P-C4' energy: -46.837 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -28.578 tors. eta vs tors. theta energy: 5.031 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: 7 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -821.015753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.015753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.015753 (E_RNA) where: Base-Base interactions energy: -540.933 where: short stacking energy: -266.101 Base-Backbone interact. energy: -0.094 local terms energy: -279.989112 where: bonds (distance) C4'-P energy: -53.339 bonds (distance) P-C4' energy: -57.645 flat angles C4'-P-C4' energy: -58.686 flat angles P-C4'-P energy: -33.628 tors. eta vs tors. theta energy: -76.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -725.506943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.506943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.506943 (E_RNA) where: Base-Base interactions energy: -472.457 where: short stacking energy: -227.401 Base-Backbone interact. energy: -1.256 local terms energy: -251.794187 where: bonds (distance) C4'-P energy: -44.402 bonds (distance) P-C4' energy: -45.649 flat angles C4'-P-C4' energy: -57.028 flat angles P-C4'-P energy: -38.016 tors. eta vs tors. theta energy: -66.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -736.965622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.965622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.965622 (E_RNA) where: Base-Base interactions energy: -500.771 where: short stacking energy: -214.183 Base-Backbone interact. energy: -0.777 local terms energy: -235.417356 where: bonds (distance) C4'-P energy: -49.969 bonds (distance) P-C4' energy: -52.533 flat angles C4'-P-C4' energy: -51.730 flat angles P-C4'-P energy: -28.556 tors. eta vs tors. theta energy: -52.628 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: 10 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -698.405957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.405957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.405957 (E_RNA) where: Base-Base interactions energy: -445.152 where: short stacking energy: -211.461 Base-Backbone interact. energy: -1.733 local terms energy: -251.520944 where: bonds (distance) C4'-P energy: -47.650 bonds (distance) P-C4' energy: -53.996 flat angles C4'-P-C4' energy: -56.497 flat angles P-C4'-P energy: -31.091 tors. eta vs tors. theta energy: -62.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -618.554825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.554825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.554825 (E_RNA) where: Base-Base interactions energy: -411.895 where: short stacking energy: -199.722 Base-Backbone interact. energy: -0.059 local terms energy: -206.600260 where: bonds (distance) C4'-P energy: -35.712 bonds (distance) P-C4' energy: -34.343 flat angles C4'-P-C4' energy: -52.281 flat angles P-C4'-P energy: -30.965 tors. eta vs tors. theta energy: -53.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -548.557283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.557283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.557283 (E_RNA) where: Base-Base interactions energy: -347.392 where: short stacking energy: -152.867 Base-Backbone interact. energy: -0.807 local terms energy: -200.358301 where: bonds (distance) C4'-P energy: -31.093 bonds (distance) P-C4' energy: -49.264 flat angles C4'-P-C4' energy: -47.013 flat angles P-C4'-P energy: -33.975 tors. eta vs tors. theta energy: -39.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -529.791684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.791684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.791684 (E_RNA) where: Base-Base interactions energy: -345.618 where: short stacking energy: -149.114 Base-Backbone interact. energy: -1.878 local terms energy: -182.295247 where: bonds (distance) C4'-P energy: -34.577 bonds (distance) P-C4' energy: -42.694 flat angles C4'-P-C4' energy: -42.691 flat angles P-C4'-P energy: -30.932 tors. eta vs tors. theta energy: -31.402 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: 6 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -322.759562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.759562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.759562 (E_RNA) where: Base-Base interactions energy: -161.735 where: short stacking energy: -74.547 Base-Backbone interact. energy: 2.989 local terms energy: -164.013626 where: bonds (distance) C4'-P energy: -44.324 bonds (distance) P-C4' energy: -45.463 flat angles C4'-P-C4' energy: -42.937 flat angles P-C4'-P energy: -30.013 tors. eta vs tors. theta energy: -1.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -292.957837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.957837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.957837 (E_RNA) where: Base-Base interactions energy: -152.244 where: short stacking energy: -98.282 Base-Backbone interact. energy: -0.326 local terms energy: -140.387109 where: bonds (distance) C4'-P energy: -48.004 bonds (distance) P-C4' energy: -40.554 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -12.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -222.695251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.695251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.695251 (E_RNA) where: Base-Base interactions energy: -65.175 where: short stacking energy: -66.706 Base-Backbone interact. energy: 0.551 local terms energy: -158.070791 where: bonds (distance) C4'-P energy: -38.568 bonds (distance) P-C4' energy: -50.945 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -11.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -810.501937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.501937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.501937 (E_RNA) where: Base-Base interactions energy: -538.711 where: short stacking energy: -265.626 Base-Backbone interact. energy: -0.432 local terms energy: -271.358989 where: bonds (distance) C4'-P energy: -46.796 bonds (distance) P-C4' energy: -55.841 flat angles C4'-P-C4' energy: -52.953 flat angles P-C4'-P energy: -34.718 tors. eta vs tors. theta energy: -81.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -729.306906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.306906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.306906 (E_RNA) where: Base-Base interactions energy: -477.993 where: short stacking energy: -229.101 Base-Backbone interact. energy: 0.089 local terms energy: -251.403663 where: bonds (distance) C4'-P energy: -51.592 bonds (distance) P-C4' energy: -43.564 flat angles C4'-P-C4' energy: -51.011 flat angles P-C4'-P energy: -36.732 tors. eta vs tors. theta energy: -68.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -738.498072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.498072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.498072 (E_RNA) where: Base-Base interactions energy: -501.159 where: short stacking energy: -215.331 Base-Backbone interact. energy: 0.279 local terms energy: -237.618916 where: bonds (distance) C4'-P energy: -44.054 bonds (distance) P-C4' energy: -46.790 flat angles C4'-P-C4' energy: -58.484 flat angles P-C4'-P energy: -34.346 tors. eta vs tors. theta energy: -53.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -659.257924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.257924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.257924 (E_RNA) where: Base-Base interactions energy: -422.058 where: short stacking energy: -213.691 Base-Backbone interact. energy: 2.459 local terms energy: -239.658952 where: bonds (distance) C4'-P energy: -44.684 bonds (distance) P-C4' energy: -44.393 flat angles C4'-P-C4' energy: -52.411 flat angles P-C4'-P energy: -32.722 tors. eta vs tors. theta energy: -65.450 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: 440 Temperature: 1.100000 Total energy: -576.969409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.969409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.969409 (E_RNA) where: Base-Base interactions energy: -370.022 where: short stacking energy: -180.950 Base-Backbone interact. energy: -0.541 local terms energy: -206.406635 where: bonds (distance) C4'-P energy: -35.840 bonds (distance) P-C4' energy: -51.382 flat angles C4'-P-C4' energy: -49.749 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -44.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -550.040774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.040774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.040774 (E_RNA) where: Base-Base interactions energy: -331.978 where: short stacking energy: -149.583 Base-Backbone interact. energy: -0.745 local terms energy: -217.317133 where: bonds (distance) C4'-P energy: -41.827 bonds (distance) P-C4' energy: -49.191 flat angles C4'-P-C4' energy: -47.533 flat angles P-C4'-P energy: -37.727 tors. eta vs tors. theta energy: -41.040 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: 9 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -509.477917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.477917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.477917 (E_RNA) where: Base-Base interactions energy: -325.551 where: short stacking energy: -150.349 Base-Backbone interact. energy: 0.490 local terms energy: -184.416709 where: bonds (distance) C4'-P energy: -42.011 bonds (distance) P-C4' energy: -45.277 flat angles C4'-P-C4' energy: -38.620 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -35.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -289.903860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.903860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.903860 (E_RNA) where: Base-Base interactions energy: -138.163 where: short stacking energy: -66.276 Base-Backbone interact. energy: 4.347 local terms energy: -156.087139 where: bonds (distance) C4'-P energy: -37.209 bonds (distance) P-C4' energy: -50.996 flat angles C4'-P-C4' energy: -35.485 flat angles P-C4'-P energy: -32.191 tors. eta vs tors. theta energy: -0.207 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: 5 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -223.337005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.337005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.337005 (E_RNA) where: Base-Base interactions energy: -91.357 where: short stacking energy: -77.810 Base-Backbone interact. energy: 0.754 local terms energy: -132.733961 where: bonds (distance) C4'-P energy: -48.753 bonds (distance) P-C4' energy: -42.912 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: 4.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -263.530146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.530146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.530146 (E_RNA) where: Base-Base interactions energy: -123.935 where: short stacking energy: -73.551 Base-Backbone interact. energy: -0.938 local terms energy: -138.657460 where: bonds (distance) C4'-P energy: -34.546 bonds (distance) P-C4' energy: -40.039 flat angles C4'-P-C4' energy: -41.394 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -2.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -814.847271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.847271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.847271 (E_RNA) where: Base-Base interactions energy: -535.107 where: short stacking energy: -265.219 Base-Backbone interact. energy: -1.882 local terms energy: -277.858452 where: bonds (distance) C4'-P energy: -50.619 bonds (distance) P-C4' energy: -51.350 flat angles C4'-P-C4' energy: -59.730 flat angles P-C4'-P energy: -32.471 tors. eta vs tors. theta energy: -83.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -745.501065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.501065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.501065 (E_RNA) where: Base-Base interactions energy: -497.577 where: short stacking energy: -222.555 Base-Backbone interact. energy: 0.563 local terms energy: -248.487661 where: bonds (distance) C4'-P energy: -46.784 bonds (distance) P-C4' energy: -51.712 flat angles C4'-P-C4' energy: -55.292 flat angles P-C4'-P energy: -36.520 tors. eta vs tors. theta energy: -58.181 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: 1 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -731.926129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.926129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.926129 (E_RNA) where: Base-Base interactions energy: -485.445 where: short stacking energy: -226.701 Base-Backbone interact. energy: -2.859 local terms energy: -243.622288 where: bonds (distance) C4'-P energy: -44.438 bonds (distance) P-C4' energy: -49.059 flat angles C4'-P-C4' energy: -54.502 flat angles P-C4'-P energy: -35.508 tors. eta vs tors. theta energy: -60.116 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: 10 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -678.659976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.659976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.659976 (E_RNA) where: Base-Base interactions energy: -440.553 where: short stacking energy: -222.557 Base-Backbone interact. energy: 0.935 local terms energy: -239.041027 where: bonds (distance) C4'-P energy: -42.242 bonds (distance) P-C4' energy: -43.800 flat angles C4'-P-C4' energy: -54.662 flat angles P-C4'-P energy: -31.380 tors. eta vs tors. theta energy: -66.957 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: 8 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -618.520770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.520770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.520770 (E_RNA) where: Base-Base interactions energy: -412.428 where: short stacking energy: -203.005 Base-Backbone interact. energy: -1.255 local terms energy: -204.838046 where: bonds (distance) C4'-P energy: -44.216 bonds (distance) P-C4' energy: -47.929 flat angles C4'-P-C4' energy: -45.267 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -41.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -538.589723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.589723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.589723 (E_RNA) where: Base-Base interactions energy: -343.294 where: short stacking energy: -169.413 Base-Backbone interact. energy: -2.707 local terms energy: -192.589605 where: bonds (distance) C4'-P energy: -32.709 bonds (distance) P-C4' energy: -50.568 flat angles C4'-P-C4' energy: -45.997 flat angles P-C4'-P energy: -29.599 tors. eta vs tors. theta energy: -33.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -517.652455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.652455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.652455 (E_RNA) where: Base-Base interactions energy: -322.647 where: short stacking energy: -166.806 Base-Backbone interact. energy: 0.174 local terms energy: -195.179525 where: bonds (distance) C4'-P energy: -33.399 bonds (distance) P-C4' energy: -42.807 flat angles C4'-P-C4' energy: -44.149 flat angles P-C4'-P energy: -30.579 tors. eta vs tors. theta energy: -44.245 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: 8, replica: 6 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -302.398975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.398975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.398975 (E_RNA) where: Base-Base interactions energy: -146.542 where: short stacking energy: -96.124 Base-Backbone interact. energy: -1.329 local terms energy: -154.527062 where: bonds (distance) C4'-P energy: -39.899 bonds (distance) P-C4' energy: -51.752 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -11.773 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: 5 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -245.206173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.206173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.206173 (E_RNA) where: Base-Base interactions energy: -102.856 where: short stacking energy: -97.093 Base-Backbone interact. energy: -0.267 local terms energy: -142.082449 where: bonds (distance) C4'-P energy: -31.757 bonds (distance) P-C4' energy: -35.806 flat angles C4'-P-C4' energy: -38.794 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -11.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -261.229383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.229383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.229383 (E_RNA) where: Base-Base interactions energy: -133.461 where: short stacking energy: -72.418 Base-Backbone interact. energy: -0.000 local terms energy: -127.768179 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -42.822 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: 3.893 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: 1, replica: 7 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -795.402982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.402982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.402982 (E_RNA) where: Base-Base interactions energy: -526.485 where: short stacking energy: -263.538 Base-Backbone interact. energy: -0.107 local terms energy: -268.810656 where: bonds (distance) C4'-P energy: -46.620 bonds (distance) P-C4' energy: -45.646 flat angles C4'-P-C4' energy: -60.307 flat angles P-C4'-P energy: -34.395 tors. eta vs tors. theta energy: -81.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -732.486374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.486374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.486374 (E_RNA) where: Base-Base interactions energy: -499.641 where: short stacking energy: -202.572 Base-Backbone interact. energy: -1.260 local terms energy: -231.585989 where: bonds (distance) C4'-P energy: -47.543 bonds (distance) P-C4' energy: -43.925 flat angles C4'-P-C4' energy: -54.108 flat angles P-C4'-P energy: -34.443 tors. eta vs tors. theta energy: -51.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -746.413525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.413525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.413525 (E_RNA) where: Base-Base interactions energy: -489.598 where: short stacking energy: -228.063 Base-Backbone interact. energy: -0.418 local terms energy: -256.396915 where: bonds (distance) C4'-P energy: -49.933 bonds (distance) P-C4' energy: -50.849 flat angles C4'-P-C4' energy: -51.652 flat angles P-C4'-P energy: -40.784 tors. eta vs tors. theta energy: -63.179 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: 10 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -673.160644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.160644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.160644 (E_RNA) where: Base-Base interactions energy: -434.944 where: short stacking energy: -208.552 Base-Backbone interact. energy: 0.790 local terms energy: -239.006971 where: bonds (distance) C4'-P energy: -42.455 bonds (distance) P-C4' energy: -48.258 flat angles C4'-P-C4' energy: -56.295 flat angles P-C4'-P energy: -31.123 tors. eta vs tors. theta energy: -60.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -607.807708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.807708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.807708 (E_RNA) where: Base-Base interactions energy: -372.319 where: short stacking energy: -183.940 Base-Backbone interact. energy: -1.430 local terms energy: -234.058395 where: bonds (distance) C4'-P energy: -51.537 bonds (distance) P-C4' energy: -41.967 flat angles C4'-P-C4' energy: -50.098 flat angles P-C4'-P energy: -39.984 tors. eta vs tors. theta energy: -50.473 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: 8 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -554.490045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.490045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.490045 (E_RNA) where: Base-Base interactions energy: -345.498 where: short stacking energy: -151.235 Base-Backbone interact. energy: -1.734 local terms energy: -207.257668 where: bonds (distance) C4'-P energy: -46.977 bonds (distance) P-C4' energy: -48.286 flat angles C4'-P-C4' energy: -44.165 flat angles P-C4'-P energy: -30.648 tors. eta vs tors. theta energy: -37.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -512.513825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.513825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.513825 (E_RNA) where: Base-Base interactions energy: -326.925 where: short stacking energy: -159.612 Base-Backbone interact. energy: -1.570 local terms energy: -184.018269 where: bonds (distance) C4'-P energy: -47.888 bonds (distance) P-C4' energy: -38.188 flat angles C4'-P-C4' energy: -41.704 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -35.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -298.155919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.155919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.155919 (E_RNA) where: Base-Base interactions energy: -146.153 where: short stacking energy: -80.976 Base-Backbone interact. energy: -0.063 local terms energy: -151.939792 where: bonds (distance) C4'-P energy: -43.041 bonds (distance) P-C4' energy: -48.372 flat angles C4'-P-C4' energy: -37.731 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: 0.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -299.629207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.629207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.629207 (E_RNA) where: Base-Base interactions energy: -153.002 where: short stacking energy: -78.900 Base-Backbone interact. energy: 0.870 local terms energy: -147.497741 where: bonds (distance) C4'-P energy: -31.771 bonds (distance) P-C4' energy: -47.139 flat angles C4'-P-C4' energy: -41.537 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -3.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -208.728255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.728255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.728255 (E_RNA) where: Base-Base interactions energy: -69.006 where: short stacking energy: -53.162 Base-Backbone interact. energy: 2.029 local terms energy: -141.750748 where: bonds (distance) C4'-P energy: -44.904 bonds (distance) P-C4' energy: -49.586 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: 4.436 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: 7 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -806.693587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.693587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.693587 (E_RNA) where: Base-Base interactions energy: -548.715 where: short stacking energy: -276.558 Base-Backbone interact. energy: -0.733 local terms energy: -257.246080 where: bonds (distance) C4'-P energy: -46.488 bonds (distance) P-C4' energy: -41.964 flat angles C4'-P-C4' energy: -50.918 flat angles P-C4'-P energy: -33.972 tors. eta vs tors. theta energy: -83.904 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: 3 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -753.587413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.587413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.587413 (E_RNA) where: Base-Base interactions energy: -518.133 where: short stacking energy: -209.788 Base-Backbone interact. energy: -0.012 local terms energy: -235.442664 where: bonds (distance) C4'-P energy: -42.831 bonds (distance) P-C4' energy: -51.329 flat angles C4'-P-C4' energy: -48.810 flat angles P-C4'-P energy: -40.718 tors. eta vs tors. theta energy: -51.755 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: 1 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -738.667025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.667025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.667025 (E_RNA) where: Base-Base interactions energy: -483.913 where: short stacking energy: -206.935 Base-Backbone interact. energy: -1.536 local terms energy: -253.218192 where: bonds (distance) C4'-P energy: -50.894 bonds (distance) P-C4' energy: -50.499 flat angles C4'-P-C4' energy: -51.321 flat angles P-C4'-P energy: -35.695 tors. eta vs tors. theta energy: -64.810 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: 10 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -650.552730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.552730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.552730 (E_RNA) where: Base-Base interactions energy: -422.444 where: short stacking energy: -218.268 Base-Backbone interact. energy: -0.607 local terms energy: -227.501984 where: bonds (distance) C4'-P energy: -44.451 bonds (distance) P-C4' energy: -36.200 flat angles C4'-P-C4' energy: -45.798 flat angles P-C4'-P energy: -35.938 tors. eta vs tors. theta energy: -65.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -597.172135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.172135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.172135 (E_RNA) where: Base-Base interactions energy: -377.240 where: short stacking energy: -182.243 Base-Backbone interact. energy: -0.342 local terms energy: -219.589655 where: bonds (distance) C4'-P energy: -51.428 bonds (distance) P-C4' energy: -44.301 flat angles C4'-P-C4' energy: -47.668 flat angles P-C4'-P energy: -29.192 tors. eta vs tors. theta energy: -47.001 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: 8 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -575.901635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.901635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.901635 (E_RNA) where: Base-Base interactions energy: -367.045 where: short stacking energy: -180.016 Base-Backbone interact. energy: -0.713 local terms energy: -208.143599 where: bonds (distance) C4'-P energy: -40.238 bonds (distance) P-C4' energy: -41.250 flat angles C4'-P-C4' energy: -58.173 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -43.935 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: 9 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -471.401147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.401147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.401147 (E_RNA) where: Base-Base interactions energy: -282.157 where: short stacking energy: -146.327 Base-Backbone interact. energy: -0.776 local terms energy: -188.468321 where: bonds (distance) C4'-P energy: -41.298 bonds (distance) P-C4' energy: -37.633 flat angles C4'-P-C4' energy: -46.250 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -37.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -321.461865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.461865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.461865 (E_RNA) where: Base-Base interactions energy: -160.244 where: short stacking energy: -97.087 Base-Backbone interact. energy: 0.853 local terms energy: -162.070549 where: bonds (distance) C4'-P energy: -34.660 bonds (distance) P-C4' energy: -41.066 flat angles C4'-P-C4' energy: -42.851 flat angles P-C4'-P energy: -29.576 tors. eta vs tors. theta energy: -13.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -299.818592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.818592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.818592 (E_RNA) where: Base-Base interactions energy: -145.057 where: short stacking energy: -93.838 Base-Backbone interact. energy: -1.025 local terms energy: -153.736866 where: bonds (distance) C4'-P energy: -43.156 bonds (distance) P-C4' energy: -47.095 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -31.886 tors. eta vs tors. theta energy: -0.463 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: 5 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -208.400480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.400480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.400480 (E_RNA) where: Base-Base interactions energy: -63.617 where: short stacking energy: -43.239 Base-Backbone interact. energy: 0.691 local terms energy: -145.473736 where: bonds (distance) C4'-P energy: -32.132 bonds (distance) P-C4' energy: -46.613 flat angles C4'-P-C4' energy: -37.876 flat angles P-C4'-P energy: -34.525 tors. eta vs tors. theta energy: 5.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -811.393337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.393337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.393337 (E_RNA) where: Base-Base interactions energy: -537.464 where: short stacking energy: -278.403 Base-Backbone interact. energy: 0.458 local terms energy: -274.386546 where: bonds (distance) C4'-P energy: -43.954 bonds (distance) P-C4' energy: -54.403 flat angles C4'-P-C4' energy: -55.896 flat angles P-C4'-P energy: -42.439 tors. eta vs tors. theta energy: -77.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -755.260789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.260789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.260789 (E_RNA) where: Base-Base interactions energy: -514.145 where: short stacking energy: -223.573 Base-Backbone interact. energy: 0.362 local terms energy: -241.477207 where: bonds (distance) C4'-P energy: -41.608 bonds (distance) P-C4' energy: -53.058 flat angles C4'-P-C4' energy: -51.954 flat angles P-C4'-P energy: -38.886 tors. eta vs tors. theta energy: -55.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -731.322733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.322733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.322733 (E_RNA) where: Base-Base interactions energy: -487.165 where: short stacking energy: -227.967 Base-Backbone interact. energy: -0.880 local terms energy: -243.278045 where: bonds (distance) C4'-P energy: -46.296 bonds (distance) P-C4' energy: -44.941 flat angles C4'-P-C4' energy: -46.289 flat angles P-C4'-P energy: -37.082 tors. eta vs tors. theta energy: -68.669 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: 10 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -659.693957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.693957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.693957 (E_RNA) where: Base-Base interactions energy: -438.283 where: short stacking energy: -222.504 Base-Backbone interact. energy: -1.244 local terms energy: -220.167318 where: bonds (distance) C4'-P energy: -49.527 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -51.535 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -66.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -607.591963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.591963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.591963 (E_RNA) where: Base-Base interactions energy: -387.357 where: short stacking energy: -182.650 Base-Backbone interact. energy: 0.587 local terms energy: -220.821572 where: bonds (distance) C4'-P energy: -44.080 bonds (distance) P-C4' energy: -43.626 flat angles C4'-P-C4' energy: -51.342 flat angles P-C4'-P energy: -34.988 tors. eta vs tors. theta energy: -46.786 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: 8 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -566.836959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.836959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.836959 (E_RNA) where: Base-Base interactions energy: -361.610 where: short stacking energy: -179.433 Base-Backbone interact. energy: 0.407 local terms energy: -205.633851 where: bonds (distance) C4'-P energy: -34.855 bonds (distance) P-C4' energy: -51.733 flat angles C4'-P-C4' energy: -40.566 flat angles P-C4'-P energy: -36.268 tors. eta vs tors. theta energy: -42.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -534.164535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.164535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.164535 (E_RNA) where: Base-Base interactions energy: -332.067 where: short stacking energy: -130.221 Base-Backbone interact. energy: -0.579 local terms energy: -201.518529 where: bonds (distance) C4'-P energy: -51.221 bonds (distance) P-C4' energy: -42.466 flat angles C4'-P-C4' energy: -39.564 flat angles P-C4'-P energy: -31.509 tors. eta vs tors. theta energy: -36.759 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: 2 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -298.745014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.745014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.745014 (E_RNA) where: Base-Base interactions energy: -135.959 where: short stacking energy: -86.885 Base-Backbone interact. energy: -0.433 local terms energy: -162.353644 where: bonds (distance) C4'-P energy: -41.134 bonds (distance) P-C4' energy: -46.924 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -33.002 tors. eta vs tors. theta energy: -9.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -274.275767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.275767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.275767 (E_RNA) where: Base-Base interactions energy: -118.110 where: short stacking energy: -72.156 Base-Backbone interact. energy: -1.137 local terms energy: -155.029288 where: bonds (distance) C4'-P energy: -40.153 bonds (distance) P-C4' energy: -53.559 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -7.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -211.375709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.375709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.375709 (E_RNA) where: Base-Base interactions energy: -74.537 where: short stacking energy: -70.456 Base-Backbone interact. energy: 0.416 local terms energy: -137.254084 where: bonds (distance) C4'-P energy: -36.196 bonds (distance) P-C4' energy: -38.797 flat angles C4'-P-C4' energy: -39.938 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -8.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -831.200404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.200404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.200404 (E_RNA) where: Base-Base interactions energy: -556.574 where: short stacking energy: -262.132 Base-Backbone interact. energy: -0.010 local terms energy: -274.615888 where: bonds (distance) C4'-P energy: -52.052 bonds (distance) P-C4' energy: -45.940 flat angles C4'-P-C4' energy: -60.204 flat angles P-C4'-P energy: -37.035 tors. eta vs tors. theta energy: -79.385 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: 2, replica: 1 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -738.086740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.086740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.086740 (E_RNA) where: Base-Base interactions energy: -489.461 where: short stacking energy: -226.852 Base-Backbone interact. energy: 1.473 local terms energy: -250.098717 where: bonds (distance) C4'-P energy: -46.434 bonds (distance) P-C4' energy: -49.808 flat angles C4'-P-C4' energy: -49.924 flat angles P-C4'-P energy: -36.526 tors. eta vs tors. theta energy: -67.407 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: 3 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -747.029397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.029397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.029397 (E_RNA) where: Base-Base interactions energy: -526.395 where: short stacking energy: -230.430 Base-Backbone interact. energy: 0.598 local terms energy: -221.233083 where: bonds (distance) C4'-P energy: -39.506 bonds (distance) P-C4' energy: -48.864 flat angles C4'-P-C4' energy: -46.879 flat angles P-C4'-P energy: -28.669 tors. eta vs tors. theta energy: -57.315 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: 10 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -636.518222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.518222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.518222 (E_RNA) where: Base-Base interactions energy: -403.086 where: short stacking energy: -199.146 Base-Backbone interact. energy: 0.637 local terms energy: -234.069048 where: bonds (distance) C4'-P energy: -48.169 bonds (distance) P-C4' energy: -50.503 flat angles C4'-P-C4' energy: -46.535 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -62.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -568.832494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.832494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.832494 (E_RNA) where: Base-Base interactions energy: -355.782 where: short stacking energy: -158.594 Base-Backbone interact. energy: -1.096 local terms energy: -211.954948 where: bonds (distance) C4'-P energy: -44.713 bonds (distance) P-C4' energy: -47.347 flat angles C4'-P-C4' energy: -43.629 flat angles P-C4'-P energy: -35.256 tors. eta vs tors. theta energy: -41.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -585.165433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.165433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.165433 (E_RNA) where: Base-Base interactions energy: -379.364 where: short stacking energy: -185.131 Base-Backbone interact. energy: 4.640 local terms energy: -210.441018 where: bonds (distance) C4'-P energy: -39.733 bonds (distance) P-C4' energy: -37.807 flat angles C4'-P-C4' energy: -48.679 flat angles P-C4'-P energy: -29.941 tors. eta vs tors. theta energy: -54.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -510.283890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.283890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.283890 (E_RNA) where: Base-Base interactions energy: -335.469 where: short stacking energy: -152.466 Base-Backbone interact. energy: -0.498 local terms energy: -174.316689 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -40.173 flat angles C4'-P-C4' energy: -42.978 flat angles P-C4'-P energy: -30.343 tors. eta vs tors. theta energy: -30.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -314.360639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.360639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.360639 (E_RNA) where: Base-Base interactions energy: -164.318 where: short stacking energy: -96.839 Base-Backbone interact. energy: 1.107 local terms energy: -151.150280 where: bonds (distance) C4'-P energy: -40.637 bonds (distance) P-C4' energy: -38.637 flat angles C4'-P-C4' energy: -43.699 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -7.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -272.389002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.389002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.389002 (E_RNA) where: Base-Base interactions energy: -111.387 where: short stacking energy: -72.076 Base-Backbone interact. energy: -1.542 local terms energy: -159.460793 where: bonds (distance) C4'-P energy: -52.273 bonds (distance) P-C4' energy: -51.130 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -29.493 tors. eta vs tors. theta energy: 8.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -200.299453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.299453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.299453 (E_RNA) where: Base-Base interactions energy: -67.717 where: short stacking energy: -61.090 Base-Backbone interact. energy: 0.708 local terms energy: -133.290525 where: bonds (distance) C4'-P energy: -35.815 bonds (distance) P-C4' energy: -41.117 flat angles C4'-P-C4' energy: -37.945 flat angles P-C4'-P energy: -27.665 tors. eta vs tors. theta energy: 9.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -816.798152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.798152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.798152 (E_RNA) where: Base-Base interactions energy: -558.046 where: short stacking energy: -265.833 Base-Backbone interact. energy: -0.316 local terms energy: -258.435990 where: bonds (distance) C4'-P energy: -46.534 bonds (distance) P-C4' energy: -46.876 flat angles C4'-P-C4' energy: -47.905 flat angles P-C4'-P energy: -38.272 tors. eta vs tors. theta energy: -78.849 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: 2, replica: 1 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -721.098328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.098328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.098328 (E_RNA) where: Base-Base interactions energy: -483.885 where: short stacking energy: -208.577 Base-Backbone interact. energy: -1.304 local terms energy: -235.909086 where: bonds (distance) C4'-P energy: -42.242 bonds (distance) P-C4' energy: -54.303 flat angles C4'-P-C4' energy: -53.094 flat angles P-C4'-P energy: -32.403 tors. eta vs tors. theta energy: -53.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -735.916090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.916090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.916090 (E_RNA) where: Base-Base interactions energy: -511.662 where: short stacking energy: -214.320 Base-Backbone interact. energy: -0.958 local terms energy: -223.295970 where: bonds (distance) C4'-P energy: -34.537 bonds (distance) P-C4' energy: -53.737 flat angles C4'-P-C4' energy: -47.320 flat angles P-C4'-P energy: -33.153 tors. eta vs tors. theta energy: -54.549 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: 446 Temperature: 1.050000 Total energy: -649.746366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.746366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.746366 (E_RNA) where: Base-Base interactions energy: -409.329 where: short stacking energy: -216.081 Base-Backbone interact. energy: -0.962 local terms energy: -239.455657 where: bonds (distance) C4'-P energy: -37.129 bonds (distance) P-C4' energy: -45.105 flat angles C4'-P-C4' energy: -51.978 flat angles P-C4'-P energy: -42.308 tors. eta vs tors. theta energy: -62.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -619.849648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.849648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.849648 (E_RNA) where: Base-Base interactions energy: -389.371 where: short stacking energy: -192.863 Base-Backbone interact. energy: -0.147 local terms energy: -230.332247 where: bonds (distance) C4'-P energy: -48.630 bonds (distance) P-C4' energy: -45.606 flat angles C4'-P-C4' energy: -48.329 flat angles P-C4'-P energy: -39.998 tors. eta vs tors. theta energy: -47.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -574.513574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.513574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.513574 (E_RNA) where: Base-Base interactions energy: -362.602 where: short stacking energy: -175.180 Base-Backbone interact. energy: -0.395 local terms energy: -211.516352 where: bonds (distance) C4'-P energy: -46.025 bonds (distance) P-C4' energy: -51.583 flat angles C4'-P-C4' energy: -45.539 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -44.848 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: 7, replica: 9 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -513.796891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.796891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.796891 (E_RNA) where: Base-Base interactions energy: -329.822 where: short stacking energy: -150.050 Base-Backbone interact. energy: 0.025 local terms energy: -183.999767 where: bonds (distance) C4'-P energy: -35.316 bonds (distance) P-C4' energy: -35.272 flat angles C4'-P-C4' energy: -43.853 flat angles P-C4'-P energy: -31.185 tors. eta vs tors. theta energy: -38.373 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: 2 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -304.861789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.861789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.861789 (E_RNA) where: Base-Base interactions energy: -150.712 where: short stacking energy: -100.305 Base-Backbone interact. energy: -0.737 local terms energy: -153.413134 where: bonds (distance) C4'-P energy: -39.321 bonds (distance) P-C4' energy: -45.732 flat angles C4'-P-C4' energy: -37.168 flat angles P-C4'-P energy: -27.129 tors. eta vs tors. theta energy: -4.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -278.262866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.262866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.262866 (E_RNA) where: Base-Base interactions energy: -133.286 where: short stacking energy: -71.417 Base-Backbone interact. energy: -2.057 local terms energy: -142.919348 where: bonds (distance) C4'-P energy: -41.109 bonds (distance) P-C4' energy: -39.515 flat angles C4'-P-C4' energy: -39.721 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: 1.287 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: 5 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -197.093419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.093419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.093419 (E_RNA) where: Base-Base interactions energy: -66.315 where: short stacking energy: -63.952 Base-Backbone interact. energy: 0.921 local terms energy: -131.699386 where: bonds (distance) C4'-P energy: -33.129 bonds (distance) P-C4' energy: -48.018 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: 6.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -814.260923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.260923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.260923 (E_RNA) where: Base-Base interactions energy: -551.323 where: short stacking energy: -262.849 Base-Backbone interact. energy: 0.057 local terms energy: -262.995605 where: bonds (distance) C4'-P energy: -44.353 bonds (distance) P-C4' energy: -48.225 flat angles C4'-P-C4' energy: -56.386 flat angles P-C4'-P energy: -41.873 tors. eta vs tors. theta energy: -72.158 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: 1 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -727.039931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.039931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.039931 (E_RNA) where: Base-Base interactions energy: -487.539 where: short stacking energy: -203.713 Base-Backbone interact. energy: 0.147 local terms energy: -239.647637 where: bonds (distance) C4'-P energy: -47.199 bonds (distance) P-C4' energy: -45.243 flat angles C4'-P-C4' energy: -55.789 flat angles P-C4'-P energy: -37.768 tors. eta vs tors. theta energy: -53.648 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: 3 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -759.889271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.889271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.889271 (E_RNA) where: Base-Base interactions energy: -507.902 where: short stacking energy: -229.616 Base-Backbone interact. energy: -1.074 local terms energy: -250.912683 where: bonds (distance) C4'-P energy: -53.840 bonds (distance) P-C4' energy: -38.980 flat angles C4'-P-C4' energy: -62.609 flat angles P-C4'-P energy: -31.435 tors. eta vs tors. theta energy: -64.050 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: 10 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -660.291553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.291553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.291553 (E_RNA) where: Base-Base interactions energy: -423.038 where: short stacking energy: -207.825 Base-Backbone interact. energy: -0.417 local terms energy: -236.836185 where: bonds (distance) C4'-P energy: -37.378 bonds (distance) P-C4' energy: -48.892 flat angles C4'-P-C4' energy: -48.447 flat angles P-C4'-P energy: -39.540 tors. eta vs tors. theta energy: -62.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -637.884610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.884610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.884610 (E_RNA) where: Base-Base interactions energy: -404.207 where: short stacking energy: -197.531 Base-Backbone interact. energy: -0.601 local terms energy: -233.076524 where: bonds (distance) C4'-P energy: -43.507 bonds (distance) P-C4' energy: -48.536 flat angles C4'-P-C4' energy: -49.955 flat angles P-C4'-P energy: -36.327 tors. eta vs tors. theta energy: -54.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -571.456817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.456817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.456817 (E_RNA) where: Base-Base interactions energy: -353.559 where: short stacking energy: -158.049 Base-Backbone interact. energy: -0.943 local terms energy: -216.954175 where: bonds (distance) C4'-P energy: -44.176 bonds (distance) P-C4' energy: -48.866 flat angles C4'-P-C4' energy: -46.545 flat angles P-C4'-P energy: -39.262 tors. eta vs tors. theta energy: -38.105 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: 9 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -507.515437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.515437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.515437 (E_RNA) where: Base-Base interactions energy: -330.812 where: short stacking energy: -160.405 Base-Backbone interact. energy: -1.402 local terms energy: -175.301019 where: bonds (distance) C4'-P energy: -30.144 bonds (distance) P-C4' energy: -45.768 flat angles C4'-P-C4' energy: -42.798 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -31.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -321.169661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.169661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.169661 (E_RNA) where: Base-Base interactions energy: -158.436 where: short stacking energy: -109.785 Base-Backbone interact. energy: 0.822 local terms energy: -163.555540 where: bonds (distance) C4'-P energy: -38.227 bonds (distance) P-C4' energy: -43.614 flat angles C4'-P-C4' energy: -48.680 flat angles P-C4'-P energy: -28.840 tors. eta vs tors. theta energy: -4.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -295.234842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.234842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.234842 (E_RNA) where: Base-Base interactions energy: -132.500 where: short stacking energy: -86.105 Base-Backbone interact. energy: -0.841 local terms energy: -161.893876 where: bonds (distance) C4'-P energy: -43.041 bonds (distance) P-C4' energy: -45.330 flat angles C4'-P-C4' energy: -38.345 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -9.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -205.658729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.658729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.658729 (E_RNA) where: Base-Base interactions energy: -56.323 where: short stacking energy: -55.766 Base-Backbone interact. energy: -0.390 local terms energy: -148.945093 where: bonds (distance) C4'-P energy: -40.036 bonds (distance) P-C4' energy: -51.645 flat angles C4'-P-C4' energy: -34.844 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -0.473 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: 7 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -812.834185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.834185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.834185 (E_RNA) where: Base-Base interactions energy: -551.322 where: short stacking energy: -271.049 Base-Backbone interact. energy: -0.873 local terms energy: -260.639211 where: bonds (distance) C4'-P energy: -46.227 bonds (distance) P-C4' energy: -45.136 flat angles C4'-P-C4' energy: -53.777 flat angles P-C4'-P energy: -34.423 tors. eta vs tors. theta energy: -81.076 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: 1 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -746.838639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.838639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.838639 (E_RNA) where: Base-Base interactions energy: -508.878 where: short stacking energy: -219.802 Base-Backbone interact. energy: 1.877 local terms energy: -239.837958 where: bonds (distance) C4'-P energy: -46.210 bonds (distance) P-C4' energy: -50.446 flat angles C4'-P-C4' energy: -51.156 flat angles P-C4'-P energy: -32.131 tors. eta vs tors. theta energy: -59.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -721.778421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.778421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.778421 (E_RNA) where: Base-Base interactions energy: -503.035 where: short stacking energy: -213.932 Base-Backbone interact. energy: -1.253 local terms energy: -217.490300 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -45.488 flat angles C4'-P-C4' energy: -51.718 flat angles P-C4'-P energy: -32.175 tors. eta vs tors. theta energy: -57.510 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: 10 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -625.950536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.950536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.950536 (E_RNA) where: Base-Base interactions energy: -396.971 where: short stacking energy: -189.812 Base-Backbone interact. energy: -1.557 local terms energy: -227.423155 where: bonds (distance) C4'-P energy: -54.572 bonds (distance) P-C4' energy: -42.904 flat angles C4'-P-C4' energy: -56.697 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -49.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -646.449842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.449842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.449842 (E_RNA) where: Base-Base interactions energy: -428.298 where: short stacking energy: -208.768 Base-Backbone interact. energy: -0.418 local terms energy: -217.733768 where: bonds (distance) C4'-P energy: -37.101 bonds (distance) P-C4' energy: -52.213 flat angles C4'-P-C4' energy: -50.717 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -51.012 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: 4 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -586.190403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.190403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.190403 (E_RNA) where: Base-Base interactions energy: -387.169 where: short stacking energy: -179.052 Base-Backbone interact. energy: -0.428 local terms energy: -198.593642 where: bonds (distance) C4'-P energy: -37.432 bonds (distance) P-C4' energy: -34.059 flat angles C4'-P-C4' energy: -50.466 flat angles P-C4'-P energy: -30.939 tors. eta vs tors. theta energy: -45.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -548.109466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.109466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.109466 (E_RNA) where: Base-Base interactions energy: -342.090 where: short stacking energy: -150.868 Base-Backbone interact. energy: 1.258 local terms energy: -207.277294 where: bonds (distance) C4'-P energy: -50.147 bonds (distance) P-C4' energy: -47.072 flat angles C4'-P-C4' energy: -40.060 flat angles P-C4'-P energy: -35.370 tors. eta vs tors. theta energy: -34.628 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: 2 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -305.364475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.364475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.364475 (E_RNA) where: Base-Base interactions energy: -163.015 where: short stacking energy: -93.296 Base-Backbone interact. energy: -1.468 local terms energy: -140.881517 where: bonds (distance) C4'-P energy: -34.826 bonds (distance) P-C4' energy: -37.849 flat angles C4'-P-C4' energy: -39.421 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -1.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -291.182696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.182696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.182696 (E_RNA) where: Base-Base interactions energy: -135.582 where: short stacking energy: -77.931 Base-Backbone interact. energy: 0.583 local terms energy: -156.183469 where: bonds (distance) C4'-P energy: -45.980 bonds (distance) P-C4' energy: -51.149 flat angles C4'-P-C4' energy: -42.557 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: 6.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -230.203472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.203472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.203472 (E_RNA) where: Base-Base interactions energy: -79.027 where: short stacking energy: -71.514 Base-Backbone interact. energy: 0.400 local terms energy: -151.576620 where: bonds (distance) C4'-P energy: -37.615 bonds (distance) P-C4' energy: -40.592 flat angles C4'-P-C4' energy: -46.011 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -2.477 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: 7 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -828.964331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.964331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.964331 (E_RNA) where: Base-Base interactions energy: -559.838 where: short stacking energy: -270.322 Base-Backbone interact. energy: -1.359 local terms energy: -267.766977 where: bonds (distance) C4'-P energy: -42.018 bonds (distance) P-C4' energy: -52.952 flat angles C4'-P-C4' energy: -50.965 flat angles P-C4'-P energy: -40.621 tors. eta vs tors. theta energy: -81.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -738.305977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.305977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.305977 (E_RNA) where: Base-Base interactions energy: -489.940 where: short stacking energy: -212.055 Base-Backbone interact. energy: -1.164 local terms energy: -247.202223 where: bonds (distance) C4'-P energy: -41.230 bonds (distance) P-C4' energy: -54.035 flat angles C4'-P-C4' energy: -52.467 flat angles P-C4'-P energy: -42.245 tors. eta vs tors. theta energy: -57.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -745.102520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.102520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.102520 (E_RNA) where: Base-Base interactions energy: -521.918 where: short stacking energy: -207.000 Base-Backbone interact. energy: -1.151 local terms energy: -222.033782 where: bonds (distance) C4'-P energy: -42.402 bonds (distance) P-C4' energy: -42.431 flat angles C4'-P-C4' energy: -45.142 flat angles P-C4'-P energy: -35.980 tors. eta vs tors. theta energy: -56.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -661.088517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.088517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.088517 (E_RNA) where: Base-Base interactions energy: -425.792 where: short stacking energy: -217.443 Base-Backbone interact. energy: -0.965 local terms energy: -234.331947 where: bonds (distance) C4'-P energy: -43.265 bonds (distance) P-C4' energy: -48.356 flat angles C4'-P-C4' energy: -52.852 flat angles P-C4'-P energy: -31.494 tors. eta vs tors. theta energy: -58.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -605.841541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.841541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.841541 (E_RNA) where: Base-Base interactions energy: -383.314 where: short stacking energy: -187.168 Base-Backbone interact. energy: -1.597 local terms energy: -220.930850 where: bonds (distance) C4'-P energy: -33.158 bonds (distance) P-C4' energy: -54.344 flat angles C4'-P-C4' energy: -49.971 flat angles P-C4'-P energy: -31.130 tors. eta vs tors. theta energy: -52.328 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: 6, replica: 4 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -577.983627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.983627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.983627 (E_RNA) where: Base-Base interactions energy: -378.849 where: short stacking energy: -171.734 Base-Backbone interact. energy: 0.269 local terms energy: -199.403733 where: bonds (distance) C4'-P energy: -32.634 bonds (distance) P-C4' energy: -39.699 flat angles C4'-P-C4' energy: -56.258 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -47.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -537.087244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.087244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.087244 (E_RNA) where: Base-Base interactions energy: -356.949 where: short stacking energy: -174.661 Base-Backbone interact. energy: -0.320 local terms energy: -179.818597 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -42.125 flat angles C4'-P-C4' energy: -43.189 flat angles P-C4'-P energy: -29.554 tors. eta vs tors. theta energy: -38.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -311.298625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.298625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.298625 (E_RNA) where: Base-Base interactions energy: -147.586 where: short stacking energy: -81.240 Base-Backbone interact. energy: 1.338 local terms energy: -165.050573 where: bonds (distance) C4'-P energy: -44.814 bonds (distance) P-C4' energy: -46.444 flat angles C4'-P-C4' energy: -36.450 flat angles P-C4'-P energy: -28.024 tors. eta vs tors. theta energy: -9.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -296.460453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.460453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.460453 (E_RNA) where: Base-Base interactions energy: -144.145 where: short stacking energy: -90.389 Base-Backbone interact. energy: 0.256 local terms energy: -152.571253 where: bonds (distance) C4'-P energy: -43.200 bonds (distance) P-C4' energy: -36.252 flat angles C4'-P-C4' energy: -41.875 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -12.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -254.539691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.539691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.539691 (E_RNA) where: Base-Base interactions energy: -103.864 where: short stacking energy: -63.784 Base-Backbone interact. energy: -1.400 local terms energy: -149.274920 where: bonds (distance) C4'-P energy: -42.723 bonds (distance) P-C4' energy: -46.633 flat angles C4'-P-C4' energy: -39.075 flat angles P-C4'-P energy: -28.739 tors. eta vs tors. theta energy: 7.897 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: 7 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -810.982771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.982771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.982771 (E_RNA) where: Base-Base interactions energy: -546.553 where: short stacking energy: -280.562 Base-Backbone interact. energy: -0.241 local terms energy: -264.189023 where: bonds (distance) C4'-P energy: -44.659 bonds (distance) P-C4' energy: -48.771 flat angles C4'-P-C4' energy: -55.629 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: -88.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -724.843495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.843495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.843495 (E_RNA) where: Base-Base interactions energy: -483.747 where: short stacking energy: -204.134 Base-Backbone interact. energy: -0.582 local terms energy: -240.514745 where: bonds (distance) C4'-P energy: -46.340 bonds (distance) P-C4' energy: -49.883 flat angles C4'-P-C4' energy: -50.152 flat angles P-C4'-P energy: -35.448 tors. eta vs tors. theta energy: -58.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -728.350088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.350088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.350088 (E_RNA) where: Base-Base interactions energy: -498.179 where: short stacking energy: -220.833 Base-Backbone interact. energy: -1.457 local terms energy: -228.714528 where: bonds (distance) C4'-P energy: -40.990 bonds (distance) P-C4' energy: -42.817 flat angles C4'-P-C4' energy: -46.095 flat angles P-C4'-P energy: -37.922 tors. eta vs tors. theta energy: -60.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -639.542925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.542925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.542925 (E_RNA) where: Base-Base interactions energy: -418.658 where: short stacking energy: -197.138 Base-Backbone interact. energy: 1.898 local terms energy: -222.782505 where: bonds (distance) C4'-P energy: -32.961 bonds (distance) P-C4' energy: -42.390 flat angles C4'-P-C4' energy: -47.033 flat angles P-C4'-P energy: -39.359 tors. eta vs tors. theta energy: -61.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -602.114713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.114713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.114713 (E_RNA) where: Base-Base interactions energy: -396.815 where: short stacking energy: -181.016 Base-Backbone interact. energy: 0.083 local terms energy: -205.381975 where: bonds (distance) C4'-P energy: -39.550 bonds (distance) P-C4' energy: -41.168 flat angles C4'-P-C4' energy: -41.377 flat angles P-C4'-P energy: -33.014 tors. eta vs tors. theta energy: -50.273 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: 10 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -616.012893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.012893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.012893 (E_RNA) where: Base-Base interactions energy: -414.778 where: short stacking energy: -210.991 Base-Backbone interact. energy: -0.319 local terms energy: -200.915888 where: bonds (distance) C4'-P energy: -38.994 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -49.124 flat angles P-C4'-P energy: -30.332 tors. eta vs tors. theta energy: -57.619 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: 9 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -543.093873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.093873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.093873 (E_RNA) where: Base-Base interactions energy: -357.874 where: short stacking energy: -156.761 Base-Backbone interact. energy: -0.218 local terms energy: -185.001709 where: bonds (distance) C4'-P energy: -39.672 bonds (distance) P-C4' energy: -39.891 flat angles C4'-P-C4' energy: -39.316 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -39.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -318.567262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.567262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.567262 (E_RNA) where: Base-Base interactions energy: -146.685 where: short stacking energy: -100.794 Base-Backbone interact. energy: -0.941 local terms energy: -170.941621 where: bonds (distance) C4'-P energy: -41.621 bonds (distance) P-C4' energy: -44.013 flat angles C4'-P-C4' energy: -36.664 flat angles P-C4'-P energy: -31.987 tors. eta vs tors. theta energy: -16.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -291.236932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.236932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.236932 (E_RNA) where: Base-Base interactions energy: -134.848 where: short stacking energy: -93.247 Base-Backbone interact. energy: -0.866 local terms energy: -155.522333 where: bonds (distance) C4'-P energy: -47.397 bonds (distance) P-C4' energy: -44.267 flat angles C4'-P-C4' energy: -37.275 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -9.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -260.787040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.787040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.787040 (E_RNA) where: Base-Base interactions energy: -127.517 where: short stacking energy: -67.043 Base-Backbone interact. energy: -0.064 local terms energy: -133.205716 where: bonds (distance) C4'-P energy: -41.595 bonds (distance) P-C4' energy: -44.036 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -23.292 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: 7 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -799.725102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.725102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.725102 (E_RNA) where: Base-Base interactions energy: -522.921 where: short stacking energy: -254.628 Base-Backbone interact. energy: -1.332 local terms energy: -275.471655 where: bonds (distance) C4'-P energy: -53.708 bonds (distance) P-C4' energy: -55.329 flat angles C4'-P-C4' energy: -51.487 flat angles P-C4'-P energy: -32.757 tors. eta vs tors. theta energy: -82.192 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: 2, replica: 3 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -748.347526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.347526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.347526 (E_RNA) where: Base-Base interactions energy: -519.035 where: short stacking energy: -208.033 Base-Backbone interact. energy: 0.511 local terms energy: -229.823195 where: bonds (distance) C4'-P energy: -44.214 bonds (distance) P-C4' energy: -49.765 flat angles C4'-P-C4' energy: -48.521 flat angles P-C4'-P energy: -31.669 tors. eta vs tors. theta energy: -55.655 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: 3, replica: 1 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -726.129140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.129140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.129140 (E_RNA) where: Base-Base interactions energy: -490.009 where: short stacking energy: -205.596 Base-Backbone interact. energy: -0.815 local terms energy: -235.306019 where: bonds (distance) C4'-P energy: -51.512 bonds (distance) P-C4' energy: -45.141 flat angles C4'-P-C4' energy: -46.136 flat angles P-C4'-P energy: -37.557 tors. eta vs tors. theta energy: -54.960 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: 4 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -640.967665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.967665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.967665 (E_RNA) where: Base-Base interactions energy: -418.809 where: short stacking energy: -199.784 Base-Backbone interact. energy: -0.314 local terms energy: -221.845075 where: bonds (distance) C4'-P energy: -39.067 bonds (distance) P-C4' energy: -46.897 flat angles C4'-P-C4' energy: -49.567 flat angles P-C4'-P energy: -34.013 tors. eta vs tors. theta energy: -52.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -599.410208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.410208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.410208 (E_RNA) where: Base-Base interactions energy: -386.279 where: short stacking energy: -186.054 Base-Backbone interact. energy: -0.470 local terms energy: -212.661597 where: bonds (distance) C4'-P energy: -35.874 bonds (distance) P-C4' energy: -46.670 flat angles C4'-P-C4' energy: -46.451 flat angles P-C4'-P energy: -36.052 tors. eta vs tors. theta energy: -47.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -600.918345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.918345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.918345 (E_RNA) where: Base-Base interactions energy: -380.572 where: short stacking energy: -189.328 Base-Backbone interact. energy: 0.703 local terms energy: -221.049407 where: bonds (distance) C4'-P energy: -40.541 bonds (distance) P-C4' energy: -49.056 flat angles C4'-P-C4' energy: -45.808 flat angles P-C4'-P energy: -32.958 tors. eta vs tors. theta energy: -52.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -530.771286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.771286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.771286 (E_RNA) where: Base-Base interactions energy: -332.725 where: short stacking energy: -158.397 Base-Backbone interact. energy: 0.535 local terms energy: -198.581830 where: bonds (distance) C4'-P energy: -46.289 bonds (distance) P-C4' energy: -45.084 flat angles C4'-P-C4' energy: -44.793 flat angles P-C4'-P energy: -30.998 tors. eta vs tors. theta energy: -31.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -336.601840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.601840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.601840 (E_RNA) where: Base-Base interactions energy: -163.242 where: short stacking energy: -113.167 Base-Backbone interact. energy: -0.939 local terms energy: -172.420940 where: bonds (distance) C4'-P energy: -43.371 bonds (distance) P-C4' energy: -37.950 flat angles C4'-P-C4' energy: -42.511 flat angles P-C4'-P energy: -29.649 tors. eta vs tors. theta energy: -18.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -306.719491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.719491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.719491 (E_RNA) where: Base-Base interactions energy: -140.415 where: short stacking energy: -77.571 Base-Backbone interact. energy: -0.691 local terms energy: -165.613278 where: bonds (distance) C4'-P energy: -42.014 bonds (distance) P-C4' energy: -43.678 flat angles C4'-P-C4' energy: -48.468 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -5.498 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: 5 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -270.754455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.754455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.754455 (E_RNA) where: Base-Base interactions energy: -120.463 where: short stacking energy: -74.003 Base-Backbone interact. energy: -0.933 local terms energy: -149.358010 where: bonds (distance) C4'-P energy: -40.610 bonds (distance) P-C4' energy: -50.726 flat angles C4'-P-C4' energy: -42.479 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: -4.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -782.508394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.508394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.508394 (E_RNA) where: Base-Base interactions energy: -542.916 where: short stacking energy: -225.150 Base-Backbone interact. energy: 0.830 local terms energy: -240.423179 where: bonds (distance) C4'-P energy: -45.019 bonds (distance) P-C4' energy: -54.026 flat angles C4'-P-C4' energy: -58.577 flat angles P-C4'-P energy: -26.335 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: 7 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -773.624251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.624251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.624251 (E_RNA) where: Base-Base interactions energy: -506.486 where: short stacking energy: -251.165 Base-Backbone interact. energy: 1.501 local terms energy: -268.638849 where: bonds (distance) C4'-P energy: -43.160 bonds (distance) P-C4' energy: -55.292 flat angles C4'-P-C4' energy: -55.774 flat angles P-C4'-P energy: -36.286 tors. eta vs tors. theta energy: -78.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -687.492071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.492071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.492071 (E_RNA) where: Base-Base interactions energy: -456.665 where: short stacking energy: -192.751 Base-Backbone interact. energy: -1.407 local terms energy: -229.419297 where: bonds (distance) C4'-P energy: -42.053 bonds (distance) P-C4' energy: -45.624 flat angles C4'-P-C4' energy: -54.062 flat angles P-C4'-P energy: -35.112 tors. eta vs tors. theta energy: -52.568 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: 4 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -647.270925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.270925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.270925 (E_RNA) where: Base-Base interactions energy: -433.713 where: short stacking energy: -212.257 Base-Backbone interact. energy: -0.746 local terms energy: -212.811050 where: bonds (distance) C4'-P energy: -40.342 bonds (distance) P-C4' energy: -40.533 flat angles C4'-P-C4' energy: -45.902 flat angles P-C4'-P energy: -30.780 tors. eta vs tors. theta energy: -55.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -641.114274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.114274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.114274 (E_RNA) where: Base-Base interactions energy: -410.774 where: short stacking energy: -200.529 Base-Backbone interact. energy: 4.154 local terms energy: -234.495181 where: bonds (distance) C4'-P energy: -50.701 bonds (distance) P-C4' energy: -49.486 flat angles C4'-P-C4' energy: -48.244 flat angles P-C4'-P energy: -32.141 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: 6, replica: 8 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -583.358726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.358726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.358726 (E_RNA) where: Base-Base interactions energy: -376.883 where: short stacking energy: -190.173 Base-Backbone interact. energy: 1.794 local terms energy: -208.269501 where: bonds (distance) C4'-P energy: -40.546 bonds (distance) P-C4' energy: -45.733 flat angles C4'-P-C4' energy: -44.336 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -52.938 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: 9 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -532.930501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.930501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.930501 (E_RNA) where: Base-Base interactions energy: -329.601 where: short stacking energy: -169.176 Base-Backbone interact. energy: 0.059 local terms energy: -203.388891 where: bonds (distance) C4'-P energy: -40.619 bonds (distance) P-C4' energy: -52.160 flat angles C4'-P-C4' energy: -40.712 flat angles P-C4'-P energy: -31.727 tors. eta vs tors. theta energy: -38.171 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: 6 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -334.529253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.529253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.529253 (E_RNA) where: Base-Base interactions energy: -157.574 where: short stacking energy: -98.011 Base-Backbone interact. energy: -0.196 local terms energy: -176.758560 where: bonds (distance) C4'-P energy: -49.735 bonds (distance) P-C4' energy: -49.524 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -31.481 tors. eta vs tors. theta energy: -16.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -283.929189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.929189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.929189 (E_RNA) where: Base-Base interactions energy: -126.284 where: short stacking energy: -80.957 Base-Backbone interact. energy: -0.040 local terms energy: -157.605180 where: bonds (distance) C4'-P energy: -44.473 bonds (distance) P-C4' energy: -44.548 flat angles C4'-P-C4' energy: -36.146 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -13.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -267.330238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.330238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.330238 (E_RNA) where: Base-Base interactions energy: -134.785 where: short stacking energy: -80.395 Base-Backbone interact. energy: 0.376 local terms energy: -132.920888 where: bonds (distance) C4'-P energy: -39.433 bonds (distance) P-C4' energy: -43.412 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: 0.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -766.552723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.552723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.552723 (E_RNA) where: Base-Base interactions energy: -547.316 where: short stacking energy: -217.986 Base-Backbone interact. energy: -0.349 local terms energy: -218.888675 where: bonds (distance) C4'-P energy: -46.073 bonds (distance) P-C4' energy: -45.103 flat angles C4'-P-C4' energy: -49.895 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -52.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -780.863805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.863805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.863805 (E_RNA) where: Base-Base interactions energy: -510.855 where: short stacking energy: -242.007 Base-Backbone interact. energy: -0.365 local terms energy: -269.644420 where: bonds (distance) C4'-P energy: -54.879 bonds (distance) P-C4' energy: -58.045 flat angles C4'-P-C4' energy: -43.654 flat angles P-C4'-P energy: -36.936 tors. eta vs tors. theta energy: -76.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -695.070710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.070710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.070710 (E_RNA) where: Base-Base interactions energy: -457.696 where: short stacking energy: -217.460 Base-Backbone interact. energy: -0.952 local terms energy: -236.422629 where: bonds (distance) C4'-P energy: -46.400 bonds (distance) P-C4' energy: -47.955 flat angles C4'-P-C4' energy: -49.397 flat angles P-C4'-P energy: -37.494 tors. eta vs tors. theta energy: -55.177 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: 4, replica: 10 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -683.868344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.868344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.868344 (E_RNA) where: Base-Base interactions energy: -436.891 where: short stacking energy: -221.347 Base-Backbone interact. energy: -1.277 local terms energy: -245.700359 where: bonds (distance) C4'-P energy: -41.046 bonds (distance) P-C4' energy: -49.622 flat angles C4'-P-C4' energy: -59.885 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -70.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -638.306669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.306669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.306669 (E_RNA) where: Base-Base interactions energy: -414.402 where: short stacking energy: -183.545 Base-Backbone interact. energy: -0.930 local terms energy: -222.974823 where: bonds (distance) C4'-P energy: -32.853 bonds (distance) P-C4' energy: -55.032 flat angles C4'-P-C4' energy: -50.054 flat angles P-C4'-P energy: -27.748 tors. eta vs tors. theta energy: -57.288 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: 6, replica: 8 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -557.892506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.892506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.892506 (E_RNA) where: Base-Base interactions energy: -358.860 where: short stacking energy: -180.528 Base-Backbone interact. energy: 0.029 local terms energy: -199.061150 where: bonds (distance) C4'-P energy: -40.610 bonds (distance) P-C4' energy: -44.888 flat angles C4'-P-C4' energy: -39.611 flat angles P-C4'-P energy: -24.133 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: 7, replica: 9 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -518.586629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.586629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.586629 (E_RNA) where: Base-Base interactions energy: -318.723 where: short stacking energy: -147.702 Base-Backbone interact. energy: -0.926 local terms energy: -198.937360 where: bonds (distance) C4'-P energy: -50.146 bonds (distance) P-C4' energy: -42.356 flat angles C4'-P-C4' energy: -43.245 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -36.311 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: 8, replica: 6 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -354.529894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.529894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.529894 (E_RNA) where: Base-Base interactions energy: -191.001 where: short stacking energy: -104.411 Base-Backbone interact. energy: 3.495 local terms energy: -167.024699 where: bonds (distance) C4'-P energy: -44.597 bonds (distance) P-C4' energy: -38.934 flat angles C4'-P-C4' energy: -37.845 flat angles P-C4'-P energy: -28.023 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: 5 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -299.341821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.341821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.341821 (E_RNA) where: Base-Base interactions energy: -145.686 where: short stacking energy: -93.013 Base-Backbone interact. energy: 0.391 local terms energy: -154.046683 where: bonds (distance) C4'-P energy: -40.487 bonds (distance) P-C4' energy: -40.745 flat angles C4'-P-C4' energy: -37.252 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -13.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -288.823324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.823324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.823324 (E_RNA) where: Base-Base interactions energy: -140.717 where: short stacking energy: -74.900 Base-Backbone interact. energy: 4.699 local terms energy: -152.805720 where: bonds (distance) C4'-P energy: -46.189 bonds (distance) P-C4' energy: -43.042 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -4.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -763.042921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.042921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.042921 (E_RNA) where: Base-Base interactions energy: -501.091 where: short stacking energy: -245.740 Base-Backbone interact. energy: -0.075 local terms energy: -261.877378 where: bonds (distance) C4'-P energy: -44.247 bonds (distance) P-C4' energy: -48.815 flat angles C4'-P-C4' energy: -53.188 flat angles P-C4'-P energy: -39.524 tors. eta vs tors. theta energy: -76.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -750.038863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.038863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.038863 (E_RNA) where: Base-Base interactions energy: -513.755 where: short stacking energy: -235.819 Base-Backbone interact. energy: -0.589 local terms energy: -235.695159 where: bonds (distance) C4'-P energy: -44.714 bonds (distance) P-C4' energy: -46.409 flat angles C4'-P-C4' energy: -56.192 flat angles P-C4'-P energy: -27.654 tors. eta vs tors. theta energy: -60.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -683.453631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.453631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.453631 (E_RNA) where: Base-Base interactions energy: -459.241 where: short stacking energy: -199.279 Base-Backbone interact. energy: -0.877 local terms energy: -223.335621 where: bonds (distance) C4'-P energy: -50.390 bonds (distance) P-C4' energy: -43.422 flat angles C4'-P-C4' energy: -41.887 flat angles P-C4'-P energy: -33.060 tors. eta vs tors. theta energy: -54.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -680.721027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.721027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.721027 (E_RNA) where: Base-Base interactions energy: -441.165 where: short stacking energy: -223.120 Base-Backbone interact. energy: -0.231 local terms energy: -239.325067 where: bonds (distance) C4'-P energy: -45.345 bonds (distance) P-C4' energy: -50.817 flat angles C4'-P-C4' energy: -47.278 flat angles P-C4'-P energy: -37.679 tors. eta vs tors. theta energy: -58.207 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: 454 Temperature: 1.100000 Total energy: -618.980138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.980138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.980138 (E_RNA) where: Base-Base interactions energy: -403.921 where: short stacking energy: -195.231 Base-Backbone interact. energy: -0.892 local terms energy: -214.167790 where: bonds (distance) C4'-P energy: -35.981 bonds (distance) P-C4' energy: -41.856 flat angles C4'-P-C4' energy: -47.424 flat angles P-C4'-P energy: -33.888 tors. eta vs tors. theta energy: -55.020 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: 8 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -574.374698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.374698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.374698 (E_RNA) where: Base-Base interactions energy: -361.738 where: short stacking energy: -188.869 Base-Backbone interact. energy: -0.460 local terms energy: -212.177238 where: bonds (distance) C4'-P energy: -39.770 bonds (distance) P-C4' energy: -40.610 flat angles C4'-P-C4' energy: -48.681 flat angles P-C4'-P energy: -31.037 tors. eta vs tors. theta energy: -52.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -529.354590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.354590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.354590 (E_RNA) where: Base-Base interactions energy: -322.363 where: short stacking energy: -168.487 Base-Backbone interact. energy: -1.093 local terms energy: -205.899189 where: bonds (distance) C4'-P energy: -39.132 bonds (distance) P-C4' energy: -49.434 flat angles C4'-P-C4' energy: -54.763 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -40.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -310.278532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.278532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.278532 (E_RNA) where: Base-Base interactions energy: -162.557 where: short stacking energy: -97.142 Base-Backbone interact. energy: -0.687 local terms energy: -147.034117 where: bonds (distance) C4'-P energy: -35.723 bonds (distance) P-C4' energy: -49.369 flat angles C4'-P-C4' energy: -40.120 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -2.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -288.083021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.083021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.083021 (E_RNA) where: Base-Base interactions energy: -145.796 where: short stacking energy: -96.006 Base-Backbone interact. energy: -0.707 local terms energy: -141.580458 where: bonds (distance) C4'-P energy: -42.837 bonds (distance) P-C4' energy: -42.148 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -15.265 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: 10, replica: 5 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -262.602292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.602292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.602292 (E_RNA) where: Base-Base interactions energy: -123.602 where: short stacking energy: -72.785 Base-Backbone interact. energy: 3.279 local terms energy: -142.279062 where: bonds (distance) C4'-P energy: -42.032 bonds (distance) P-C4' energy: -35.478 flat angles C4'-P-C4' energy: -37.590 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -2.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -773.766374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.766374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.766374 (E_RNA) where: Base-Base interactions energy: -521.688 where: short stacking energy: -245.195 Base-Backbone interact. energy: 0.563 local terms energy: -252.641840 where: bonds (distance) C4'-P energy: -44.122 bonds (distance) P-C4' energy: -48.585 flat angles C4'-P-C4' energy: -49.703 flat angles P-C4'-P energy: -43.711 tors. eta vs tors. theta energy: -66.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -742.015530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.015530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.015530 (E_RNA) where: Base-Base interactions energy: -531.399 where: short stacking energy: -222.940 Base-Backbone interact. energy: -1.595 local terms energy: -209.021271 where: bonds (distance) C4'-P energy: -42.364 bonds (distance) P-C4' energy: -45.607 flat angles C4'-P-C4' energy: -48.775 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -54.307 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: 1 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -680.014764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.014764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.014764 (E_RNA) where: Base-Base interactions energy: -449.920 where: short stacking energy: -213.391 Base-Backbone interact. energy: -0.520 local terms energy: -229.575150 where: bonds (distance) C4'-P energy: -41.765 bonds (distance) P-C4' energy: -48.088 flat angles C4'-P-C4' energy: -54.266 flat angles P-C4'-P energy: -31.881 tors. eta vs tors. theta energy: -53.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -695.351149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.351149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.351149 (E_RNA) where: Base-Base interactions energy: -446.151 where: short stacking energy: -218.734 Base-Backbone interact. energy: 0.750 local terms energy: -249.950451 where: bonds (distance) C4'-P energy: -44.637 bonds (distance) P-C4' energy: -44.577 flat angles C4'-P-C4' energy: -56.938 flat angles P-C4'-P energy: -37.048 tors. eta vs tors. theta energy: -66.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -604.185900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.185900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.185900 (E_RNA) where: Base-Base interactions energy: -381.209 where: short stacking energy: -188.224 Base-Backbone interact. energy: -0.855 local terms energy: -222.122359 where: bonds (distance) C4'-P energy: -46.422 bonds (distance) P-C4' energy: -44.187 flat angles C4'-P-C4' energy: -53.974 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -51.067 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: 6, replica: 8 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -531.758815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.758815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.758815 (E_RNA) where: Base-Base interactions energy: -329.682 where: short stacking energy: -157.309 Base-Backbone interact. energy: -0.232 local terms energy: -201.844239 where: bonds (distance) C4'-P energy: -37.854 bonds (distance) P-C4' energy: -51.728 flat angles C4'-P-C4' energy: -46.005 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -39.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -552.884564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.884564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.884564 (E_RNA) where: Base-Base interactions energy: -347.994 where: short stacking energy: -165.796 Base-Backbone interact. energy: -0.422 local terms energy: -204.469098 where: bonds (distance) C4'-P energy: -41.197 bonds (distance) P-C4' energy: -48.774 flat angles C4'-P-C4' energy: -40.046 flat angles P-C4'-P energy: -28.945 tors. eta vs tors. theta energy: -45.506 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: 2 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -302.105483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.105483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.105483 (E_RNA) where: Base-Base interactions energy: -156.868 where: short stacking energy: -103.208 Base-Backbone interact. energy: 1.104 local terms energy: -146.341023 where: bonds (distance) C4'-P energy: -35.583 bonds (distance) P-C4' energy: -42.949 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -18.020 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: 455 Temperature: 1.300000 Total energy: -323.280443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.280443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.280443 (E_RNA) where: Base-Base interactions energy: -164.677 where: short stacking energy: -102.679 Base-Backbone interact. energy: 1.268 local terms energy: -159.871423 where: bonds (distance) C4'-P energy: -34.064 bonds (distance) P-C4' energy: -44.850 flat angles C4'-P-C4' energy: -44.430 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -10.765 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: 5 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -307.236475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.236475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.236475 (E_RNA) where: Base-Base interactions energy: -178.057 where: short stacking energy: -122.581 Base-Backbone interact. energy: 4.253 local terms energy: -133.432933 where: bonds (distance) C4'-P energy: -35.355 bonds (distance) P-C4' energy: -44.771 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -11.847 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: 3 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -770.985197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.985197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.985197 (E_RNA) where: Base-Base interactions energy: -521.965 where: short stacking energy: -224.926 Base-Backbone interact. energy: 2.037 local terms energy: -251.056895 where: bonds (distance) C4'-P energy: -49.630 bonds (distance) P-C4' energy: -48.784 flat angles C4'-P-C4' energy: -55.080 flat angles P-C4'-P energy: -38.299 tors. eta vs tors. theta energy: -59.264 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: 7 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -779.884505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.884505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.884505 (E_RNA) where: Base-Base interactions energy: -511.875 where: short stacking energy: -245.397 Base-Backbone interact. energy: -0.780 local terms energy: -267.230113 where: bonds (distance) C4'-P energy: -48.700 bonds (distance) P-C4' energy: -50.476 flat angles C4'-P-C4' energy: -58.727 flat angles P-C4'-P energy: -33.504 tors. eta vs tors. theta energy: -75.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -734.560296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.560296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.560296 (E_RNA) where: Base-Base interactions energy: -482.473 where: short stacking energy: -226.002 Base-Backbone interact. energy: -1.689 local terms energy: -250.398958 where: bonds (distance) C4'-P energy: -40.279 bonds (distance) P-C4' energy: -48.941 flat angles C4'-P-C4' energy: -53.987 flat angles P-C4'-P energy: -34.440 tors. eta vs tors. theta energy: -72.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -655.645703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.645703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.645703 (E_RNA) where: Base-Base interactions energy: -429.077 where: short stacking energy: -188.722 Base-Backbone interact. energy: -0.758 local terms energy: -225.810286 where: bonds (distance) C4'-P energy: -41.507 bonds (distance) P-C4' energy: -50.222 flat angles C4'-P-C4' energy: -49.417 flat angles P-C4'-P energy: -33.965 tors. eta vs tors. theta energy: -50.699 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: 4 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -601.418803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.418803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.418803 (E_RNA) where: Base-Base interactions energy: -377.042 where: short stacking energy: -172.850 Base-Backbone interact. energy: -0.235 local terms energy: -224.142147 where: bonds (distance) C4'-P energy: -50.439 bonds (distance) P-C4' energy: -50.944 flat angles C4'-P-C4' energy: -54.900 flat angles P-C4'-P energy: -27.499 tors. eta vs tors. theta energy: -40.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -528.296411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.296411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.296411 (E_RNA) where: Base-Base interactions energy: -312.914 where: short stacking energy: -168.870 Base-Backbone interact. energy: -0.516 local terms energy: -214.865959 where: bonds (distance) C4'-P energy: -37.264 bonds (distance) P-C4' energy: -48.997 flat angles C4'-P-C4' energy: -50.185 flat angles P-C4'-P energy: -35.348 tors. eta vs tors. theta energy: -43.072 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: 9 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -517.337794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.337794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.337794 (E_RNA) where: Base-Base interactions energy: -342.599 where: short stacking energy: -138.550 Base-Backbone interact. energy: -1.114 local terms energy: -173.624714 where: bonds (distance) C4'-P energy: -36.037 bonds (distance) P-C4' energy: -39.688 flat angles C4'-P-C4' energy: -45.632 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -33.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -323.644444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.644444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.644444 (E_RNA) where: Base-Base interactions energy: -157.815 where: short stacking energy: -100.739 Base-Backbone interact. energy: 0.066 local terms energy: -165.895001 where: bonds (distance) C4'-P energy: -43.030 bonds (distance) P-C4' energy: -49.476 flat angles C4'-P-C4' energy: -34.871 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -15.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -323.462445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.462445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.462445 (E_RNA) where: Base-Base interactions energy: -165.402 where: short stacking energy: -91.021 Base-Backbone interact. energy: -0.229 local terms energy: -157.831282 where: bonds (distance) C4'-P energy: -42.437 bonds (distance) P-C4' energy: -35.941 flat angles C4'-P-C4' energy: -43.682 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -13.929 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: 6 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -280.705013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.705013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.705013 (E_RNA) where: Base-Base interactions energy: -141.017 where: short stacking energy: -85.454 Base-Backbone interact. energy: -0.859 local terms energy: -138.829367 where: bonds (distance) C4'-P energy: -43.779 bonds (distance) P-C4' energy: -39.686 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -10.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -761.882294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.882294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.882294 (E_RNA) where: Base-Base interactions energy: -521.557 where: short stacking energy: -221.976 Base-Backbone interact. energy: -3.376 local terms energy: -236.949340 where: bonds (distance) C4'-P energy: -51.516 bonds (distance) P-C4' energy: -38.115 flat angles C4'-P-C4' energy: -51.202 flat angles P-C4'-P energy: -33.480 tors. eta vs tors. theta energy: -62.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -780.758607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.758607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.758607 (E_RNA) where: Base-Base interactions energy: -506.072 where: short stacking energy: -254.029 Base-Backbone interact. energy: -0.437 local terms energy: -274.249865 where: bonds (distance) C4'-P energy: -52.497 bonds (distance) P-C4' energy: -53.285 flat angles C4'-P-C4' energy: -52.440 flat angles P-C4'-P energy: -42.144 tors. eta vs tors. theta energy: -73.884 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: 3, replica: 7 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -744.978839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.978839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.978839 (E_RNA) where: Base-Base interactions energy: -483.285 where: short stacking energy: -254.341 Base-Backbone interact. energy: -0.330 local terms energy: -261.364199 where: bonds (distance) C4'-P energy: -44.282 bonds (distance) P-C4' energy: -49.107 flat angles C4'-P-C4' energy: -56.921 flat angles P-C4'-P energy: -32.441 tors. eta vs tors. theta energy: -78.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -670.866769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.866769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.866769 (E_RNA) where: Base-Base interactions energy: -447.313 where: short stacking energy: -198.266 Base-Backbone interact. energy: -1.314 local terms energy: -222.240476 where: bonds (distance) C4'-P energy: -50.546 bonds (distance) P-C4' energy: -42.262 flat angles C4'-P-C4' energy: -45.751 flat angles P-C4'-P energy: -31.746 tors. eta vs tors. theta energy: -51.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -606.390540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.390540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.390540 (E_RNA) where: Base-Base interactions energy: -388.547 where: short stacking energy: -186.547 Base-Backbone interact. energy: 0.839 local terms energy: -218.682464 where: bonds (distance) C4'-P energy: -47.210 bonds (distance) P-C4' energy: -44.738 flat angles C4'-P-C4' energy: -42.236 flat angles P-C4'-P energy: -33.358 tors. eta vs tors. theta energy: -51.141 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: 8 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -527.313877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.313877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.313877 (E_RNA) where: Base-Base interactions energy: -338.531 where: short stacking energy: -182.012 Base-Backbone interact. energy: 4.953 local terms energy: -193.735356 where: bonds (distance) C4'-P energy: -42.048 bonds (distance) P-C4' energy: -37.147 flat angles C4'-P-C4' energy: -44.357 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -46.575 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: 7, replica: 9 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -522.655594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.655594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.655594 (E_RNA) where: Base-Base interactions energy: -346.674 where: short stacking energy: -150.273 Base-Backbone interact. energy: -0.747 local terms energy: -175.234481 where: bonds (distance) C4'-P energy: -34.492 bonds (distance) P-C4' energy: -41.335 flat angles C4'-P-C4' energy: -45.192 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -30.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -334.588149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.588149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.588149 (E_RNA) where: Base-Base interactions energy: -169.849 where: short stacking energy: -88.638 Base-Backbone interact. energy: -1.053 local terms energy: -163.686322 where: bonds (distance) C4'-P energy: -44.108 bonds (distance) P-C4' energy: -40.377 flat angles C4'-P-C4' energy: -42.477 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -13.525 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: 2 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -272.164965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.164965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.164965 (E_RNA) where: Base-Base interactions energy: -129.268 where: short stacking energy: -74.751 Base-Backbone interact. energy: -0.461 local terms energy: -142.435606 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -33.789 flat angles C4'-P-C4' energy: -46.115 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: 0.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -274.843114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.843114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.843114 (E_RNA) where: Base-Base interactions energy: -122.951 where: short stacking energy: -74.536 Base-Backbone interact. energy: -0.385 local terms energy: -151.506294 where: bonds (distance) C4'-P energy: -45.712 bonds (distance) P-C4' energy: -31.317 flat angles C4'-P-C4' energy: -40.992 flat angles P-C4'-P energy: -32.538 tors. eta vs tors. theta energy: -0.947 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: 1, replica: 10 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -786.875842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.875842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.875842 (E_RNA) where: Base-Base interactions energy: -513.138 where: short stacking energy: -248.794 Base-Backbone interact. energy: -1.716 local terms energy: -272.022085 where: bonds (distance) C4'-P energy: -44.999 bonds (distance) P-C4' energy: -52.080 flat angles C4'-P-C4' energy: -58.601 flat angles P-C4'-P energy: -37.354 tors. eta vs tors. theta energy: -78.988 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: 3 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -750.180553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.180553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.180553 (E_RNA) where: Base-Base interactions energy: -502.388 where: short stacking energy: -205.785 Base-Backbone interact. energy: -0.849 local terms energy: -246.943924 where: bonds (distance) C4'-P energy: -48.027 bonds (distance) P-C4' energy: -54.049 flat angles C4'-P-C4' energy: -56.540 flat angles P-C4'-P energy: -32.783 tors. eta vs tors. theta energy: -55.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -740.757388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.757388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.757388 (E_RNA) where: Base-Base interactions energy: -474.717 where: short stacking energy: -224.143 Base-Backbone interact. energy: -0.220 local terms energy: -265.820544 where: bonds (distance) C4'-P energy: -50.512 bonds (distance) P-C4' energy: -49.181 flat angles C4'-P-C4' energy: -57.787 flat angles P-C4'-P energy: -34.417 tors. eta vs tors. theta energy: -73.923 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: 1 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -615.732187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.732187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.732187 (E_RNA) where: Base-Base interactions energy: -380.753 where: short stacking energy: -176.277 Base-Backbone interact. energy: -0.133 local terms energy: -234.846249 where: bonds (distance) C4'-P energy: -42.771 bonds (distance) P-C4' energy: -45.900 flat angles C4'-P-C4' energy: -58.840 flat angles P-C4'-P energy: -39.475 tors. eta vs tors. theta energy: -47.860 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: 5, replica: 4 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -626.617475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.617475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.617475 (E_RNA) where: Base-Base interactions energy: -393.559 where: short stacking energy: -198.061 Base-Backbone interact. energy: 1.569 local terms energy: -234.627617 where: bonds (distance) C4'-P energy: -43.672 bonds (distance) P-C4' energy: -44.233 flat angles C4'-P-C4' energy: -54.877 flat angles P-C4'-P energy: -38.380 tors. eta vs tors. theta energy: -53.465 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: 6, replica: 8 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -483.557244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.557244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.557244 (E_RNA) where: Base-Base interactions energy: -301.474 where: short stacking energy: -136.977 Base-Backbone interact. energy: 0.190 local terms energy: -182.272564 where: bonds (distance) C4'-P energy: -38.076 bonds (distance) P-C4' energy: -46.812 flat angles C4'-P-C4' energy: -40.006 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -34.062 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: 9 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -543.445559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.445559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.445559 (E_RNA) where: Base-Base interactions energy: -355.516 where: short stacking energy: -163.009 Base-Backbone interact. energy: 0.430 local terms energy: -188.359085 where: bonds (distance) C4'-P energy: -36.847 bonds (distance) P-C4' energy: -37.505 flat angles C4'-P-C4' energy: -41.339 flat angles P-C4'-P energy: -30.229 tors. eta vs tors. theta energy: -42.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -342.047839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.047839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.047839 (E_RNA) where: Base-Base interactions energy: -186.116 where: short stacking energy: -108.194 Base-Backbone interact. energy: -0.040 local terms energy: -155.891144 where: bonds (distance) C4'-P energy: -41.485 bonds (distance) P-C4' energy: -44.068 flat angles C4'-P-C4' energy: -35.606 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -15.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -264.657848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.657848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.657848 (E_RNA) where: Base-Base interactions energy: -109.615 where: short stacking energy: -81.600 Base-Backbone interact. energy: 2.117 local terms energy: -157.159677 where: bonds (distance) C4'-P energy: -40.648 bonds (distance) P-C4' energy: -39.578 flat angles C4'-P-C4' energy: -50.579 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -2.494 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: 10, replica: 2 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -266.968662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.968662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.968662 (E_RNA) where: Base-Base interactions energy: -127.955 where: short stacking energy: -79.251 Base-Backbone interact. energy: -0.595 local terms energy: -138.419301 where: bonds (distance) C4'-P energy: -41.062 bonds (distance) P-C4' energy: -44.770 flat angles C4'-P-C4' energy: -34.794 flat angles P-C4'-P energy: -12.594 tors. eta vs tors. theta energy: -5.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -792.229696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.229696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.229696 (E_RNA) where: Base-Base interactions energy: -513.016 where: short stacking energy: -246.037 Base-Backbone interact. energy: -0.427 local terms energy: -278.786491 where: bonds (distance) C4'-P energy: -53.261 bonds (distance) P-C4' energy: -56.483 flat angles C4'-P-C4' energy: -51.689 flat angles P-C4'-P energy: -39.487 tors. eta vs tors. theta energy: -77.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -751.536645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.536645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.536645 (E_RNA) where: Base-Base interactions energy: -518.855 where: short stacking energy: -220.272 Base-Backbone interact. energy: -1.260 local terms energy: -231.422468 where: bonds (distance) C4'-P energy: -43.217 bonds (distance) P-C4' energy: -43.649 flat angles C4'-P-C4' energy: -52.290 flat angles P-C4'-P energy: -28.317 tors. eta vs tors. theta energy: -63.949 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: 7 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -742.245825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.245825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.245825 (E_RNA) where: Base-Base interactions energy: -479.488 where: short stacking energy: -227.288 Base-Backbone interact. energy: -1.029 local terms energy: -261.728691 where: bonds (distance) C4'-P energy: -52.442 bonds (distance) P-C4' energy: -45.962 flat angles C4'-P-C4' energy: -47.387 flat angles P-C4'-P energy: -40.549 tors. eta vs tors. theta energy: -75.388 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: 4 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -642.024181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.024181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.024181 (E_RNA) where: Base-Base interactions energy: -415.582 where: short stacking energy: -191.582 Base-Backbone interact. energy: -0.534 local terms energy: -225.907768 where: bonds (distance) C4'-P energy: -48.851 bonds (distance) P-C4' energy: -47.392 flat angles C4'-P-C4' energy: -50.396 flat angles P-C4'-P energy: -35.803 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: 5, replica: 1 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -572.580307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.580307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.580307 (E_RNA) where: Base-Base interactions energy: -370.413 where: short stacking energy: -152.928 Base-Backbone interact. energy: -0.817 local terms energy: -201.349783 where: bonds (distance) C4'-P energy: -49.542 bonds (distance) P-C4' energy: -38.636 flat angles C4'-P-C4' energy: -48.212 flat angles P-C4'-P energy: -34.527 tors. eta vs tors. theta energy: -30.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -599.871753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.871753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.871753 (E_RNA) where: Base-Base interactions energy: -409.710 where: short stacking energy: -206.332 Base-Backbone interact. energy: -0.006 local terms energy: -190.156277 where: bonds (distance) C4'-P energy: -35.488 bonds (distance) P-C4' energy: -35.099 flat angles C4'-P-C4' energy: -45.438 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -438.842079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.842079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.842079 (E_RNA) where: Base-Base interactions energy: -266.369 where: short stacking energy: -113.746 Base-Backbone interact. energy: -0.361 local terms energy: -172.112831 where: bonds (distance) C4'-P energy: -49.482 bonds (distance) P-C4' energy: -40.466 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -23.006 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: 5 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -346.757443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.757443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.757443 (E_RNA) where: Base-Base interactions energy: -173.938 where: short stacking energy: -112.895 Base-Backbone interact. energy: -1.571 local terms energy: -171.249212 where: bonds (distance) C4'-P energy: -44.106 bonds (distance) P-C4' energy: -40.073 flat angles C4'-P-C4' energy: -45.454 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -18.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -234.289081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.289081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.289081 (E_RNA) where: Base-Base interactions energy: -79.631 where: short stacking energy: -79.330 Base-Backbone interact. energy: 0.575 local terms energy: -155.232835 where: bonds (distance) C4'-P energy: -36.162 bonds (distance) P-C4' energy: -42.212 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -33.247 tors. eta vs tors. theta energy: -11.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -300.869722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.869722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.869722 (E_RNA) where: Base-Base interactions energy: -140.068 where: short stacking energy: -86.215 Base-Backbone interact. energy: -0.036 local terms energy: -160.765489 where: bonds (distance) C4'-P energy: -42.577 bonds (distance) P-C4' energy: -52.050 flat angles C4'-P-C4' energy: -36.885 flat angles P-C4'-P energy: -29.692 tors. eta vs tors. theta energy: 0.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -808.833390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.833390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.833390 (E_RNA) where: Base-Base interactions energy: -521.052 where: short stacking energy: -280.217 Base-Backbone interact. energy: -0.899 local terms energy: -286.882962 where: bonds (distance) C4'-P energy: -46.201 bonds (distance) P-C4' energy: -54.817 flat angles C4'-P-C4' energy: -63.281 flat angles P-C4'-P energy: -43.801 tors. eta vs tors. theta energy: -78.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -752.857727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.857727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.857727 (E_RNA) where: Base-Base interactions energy: -499.889 where: short stacking energy: -211.214 Base-Backbone interact. energy: 1.429 local terms energy: -254.397006 where: bonds (distance) C4'-P energy: -55.315 bonds (distance) P-C4' energy: -52.880 flat angles C4'-P-C4' energy: -53.572 flat angles P-C4'-P energy: -34.330 tors. eta vs tors. theta energy: -58.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -727.147260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.147260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.147260 (E_RNA) where: Base-Base interactions energy: -468.859 where: short stacking energy: -218.849 Base-Backbone interact. energy: 1.076 local terms energy: -259.364891 where: bonds (distance) C4'-P energy: -52.576 bonds (distance) P-C4' energy: -50.348 flat angles C4'-P-C4' energy: -52.126 flat angles P-C4'-P energy: -40.040 tors. eta vs tors. theta energy: -64.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -658.093282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.093282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.093282 (E_RNA) where: Base-Base interactions energy: -433.783 where: short stacking energy: -211.491 Base-Backbone interact. energy: -0.527 local terms energy: -223.783379 where: bonds (distance) C4'-P energy: -46.397 bonds (distance) P-C4' energy: -38.902 flat angles C4'-P-C4' energy: -46.634 flat angles P-C4'-P energy: -35.675 tors. eta vs tors. theta energy: -56.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -639.102641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.102641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.102641 (E_RNA) where: Base-Base interactions energy: -416.587 where: short stacking energy: -190.968 Base-Backbone interact. energy: -1.179 local terms energy: -221.336849 where: bonds (distance) C4'-P energy: -36.666 bonds (distance) P-C4' energy: -49.160 flat angles C4'-P-C4' energy: -48.382 flat angles P-C4'-P energy: -36.173 tors. eta vs tors. theta energy: -50.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -590.192269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.192269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.192269 (E_RNA) where: Base-Base interactions energy: -384.634 where: short stacking energy: -175.058 Base-Backbone interact. energy: 1.076 local terms energy: -206.634148 where: bonds (distance) C4'-P energy: -34.823 bonds (distance) P-C4' energy: -40.767 flat angles C4'-P-C4' energy: -46.218 flat angles P-C4'-P energy: -37.590 tors. eta vs tors. theta energy: -47.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -455.875726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.875726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.875726 (E_RNA) where: Base-Base interactions energy: -277.947 where: short stacking energy: -127.847 Base-Backbone interact. energy: 1.697 local terms energy: -179.625893 where: bonds (distance) C4'-P energy: -52.425 bonds (distance) P-C4' energy: -42.055 flat angles C4'-P-C4' energy: -46.106 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -21.087 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: 5 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -312.378972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.378972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.378972 (E_RNA) where: Base-Base interactions energy: -159.407 where: short stacking energy: -88.144 Base-Backbone interact. energy: -0.532 local terms energy: -152.440553 where: bonds (distance) C4'-P energy: -42.532 bonds (distance) P-C4' energy: -49.397 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -8.316 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: 2 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -288.232584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.232584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.232584 (E_RNA) where: Base-Base interactions energy: -142.462 where: short stacking energy: -97.874 Base-Backbone interact. energy: -0.317 local terms energy: -145.453819 where: bonds (distance) C4'-P energy: -40.971 bonds (distance) P-C4' energy: -39.323 flat angles C4'-P-C4' energy: -45.519 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -2.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -238.250315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.250315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.250315 (E_RNA) where: Base-Base interactions energy: -105.392 where: short stacking energy: -85.410 Base-Backbone interact. energy: -0.973 local terms energy: -131.885482 where: bonds (distance) C4'-P energy: -41.606 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -43.200 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -0.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -805.898308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.898308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.898308 (E_RNA) where: Base-Base interactions energy: -537.100 where: short stacking energy: -278.662 Base-Backbone interact. energy: -0.445 local terms energy: -268.353656 where: bonds (distance) C4'-P energy: -49.173 bonds (distance) P-C4' energy: -52.242 flat angles C4'-P-C4' energy: -58.854 flat angles P-C4'-P energy: -30.031 tors. eta vs tors. theta energy: -78.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -752.829341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.829341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.829341 (E_RNA) where: Base-Base interactions energy: -527.491 where: short stacking energy: -195.681 Base-Backbone interact. energy: -1.879 local terms energy: -223.459150 where: bonds (distance) C4'-P energy: -41.895 bonds (distance) P-C4' energy: -50.675 flat angles C4'-P-C4' energy: -50.896 flat angles P-C4'-P energy: -29.924 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: 3, replica: 7 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -717.298653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.298653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.298653 (E_RNA) where: Base-Base interactions energy: -458.148 where: short stacking energy: -230.865 Base-Backbone interact. energy: 0.665 local terms energy: -259.816213 where: bonds (distance) C4'-P energy: -42.813 bonds (distance) P-C4' energy: -54.743 flat angles C4'-P-C4' energy: -54.286 flat angles P-C4'-P energy: -41.587 tors. eta vs tors. theta energy: -66.388 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: 1 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -626.227178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.227178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.227178 (E_RNA) where: Base-Base interactions energy: -403.160 where: short stacking energy: -192.182 Base-Backbone interact. energy: 1.374 local terms energy: -224.441102 where: bonds (distance) C4'-P energy: -41.853 bonds (distance) P-C4' energy: -47.440 flat angles C4'-P-C4' energy: -52.579 flat angles P-C4'-P energy: -34.370 tors. eta vs tors. theta energy: -48.198 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: 4 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -609.819703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.819703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.819703 (E_RNA) where: Base-Base interactions energy: -402.729 where: short stacking energy: -190.265 Base-Backbone interact. energy: -1.318 local terms energy: -205.773032 where: bonds (distance) C4'-P energy: -39.989 bonds (distance) P-C4' energy: -41.744 flat angles C4'-P-C4' energy: -45.206 flat angles P-C4'-P energy: -27.572 tors. eta vs tors. theta energy: -51.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -557.130198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.130198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.130198 (E_RNA) where: Base-Base interactions energy: -366.954 where: short stacking energy: -158.527 Base-Backbone interact. energy: 0.578 local terms energy: -190.754490 where: bonds (distance) C4'-P energy: -46.038 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -42.261 flat angles P-C4'-P energy: -27.405 tors. eta vs tors. theta energy: -43.804 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: 8 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -501.075894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.075894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.075894 (E_RNA) where: Base-Base interactions energy: -303.055 where: short stacking energy: -151.593 Base-Backbone interact. energy: -0.523 local terms energy: -197.498339 where: bonds (distance) C4'-P energy: -41.049 bonds (distance) P-C4' energy: -44.384 flat angles C4'-P-C4' energy: -53.481 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -34.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -326.666291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.666291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.666291 (E_RNA) where: Base-Base interactions energy: -165.587 where: short stacking energy: -80.733 Base-Backbone interact. energy: -0.506 local terms energy: -160.573016 where: bonds (distance) C4'-P energy: -47.702 bonds (distance) P-C4' energy: -37.183 flat angles C4'-P-C4' energy: -39.656 flat angles P-C4'-P energy: -32.585 tors. eta vs tors. theta energy: -3.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -291.754919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.754919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.754919 (E_RNA) where: Base-Base interactions energy: -162.578 where: short stacking energy: -106.774 Base-Backbone interact. energy: 1.354 local terms energy: -130.531506 where: bonds (distance) C4'-P energy: -31.544 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -38.921 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -9.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -245.607197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.607197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.607197 (E_RNA) where: Base-Base interactions energy: -77.853 where: short stacking energy: -63.571 Base-Backbone interact. energy: -0.501 local terms energy: -167.253588 where: bonds (distance) C4'-P energy: -34.722 bonds (distance) P-C4' energy: -55.287 flat angles C4'-P-C4' energy: -50.297 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -7.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -813.029252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.029252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.029252 (E_RNA) where: Base-Base interactions energy: -538.903 where: short stacking energy: -265.743 Base-Backbone interact. energy: -0.756 local terms energy: -273.370539 where: bonds (distance) C4'-P energy: -53.101 bonds (distance) P-C4' energy: -46.360 flat angles C4'-P-C4' energy: -57.045 flat angles P-C4'-P energy: -37.403 tors. eta vs tors. theta energy: -79.462 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: 3 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -773.615297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.615297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.615297 (E_RNA) where: Base-Base interactions energy: -543.259 where: short stacking energy: -224.221 Base-Backbone interact. energy: 3.068 local terms energy: -233.424875 where: bonds (distance) C4'-P energy: -46.695 bonds (distance) P-C4' energy: -47.084 flat angles C4'-P-C4' energy: -56.143 flat angles P-C4'-P energy: -34.817 tors. eta vs tors. theta energy: -48.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -761.401072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.401072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.401072 (E_RNA) where: Base-Base interactions energy: -504.681 where: short stacking energy: -246.045 Base-Backbone interact. energy: -0.365 local terms energy: -256.354784 where: bonds (distance) C4'-P energy: -45.494 bonds (distance) P-C4' energy: -44.347 flat angles C4'-P-C4' energy: -51.913 flat angles P-C4'-P energy: -36.145 tors. eta vs tors. theta energy: -78.455 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: 1 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -647.418799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.418799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.418799 (E_RNA) where: Base-Base interactions energy: -425.430 where: short stacking energy: -179.205 Base-Backbone interact. energy: -1.042 local terms energy: -220.946073 where: bonds (distance) C4'-P energy: -50.303 bonds (distance) P-C4' energy: -51.463 flat angles C4'-P-C4' energy: -43.907 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -50.464 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: 5, replica: 9 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -589.148870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.148870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.148870 (E_RNA) where: Base-Base interactions energy: -378.898 where: short stacking energy: -185.471 Base-Backbone interact. energy: -0.643 local terms energy: -209.608303 where: bonds (distance) C4'-P energy: -34.339 bonds (distance) P-C4' energy: -53.491 flat angles C4'-P-C4' energy: -43.170 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -52.325 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: 4 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -559.295845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.295845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.295845 (E_RNA) where: Base-Base interactions energy: -354.585 where: short stacking energy: -159.645 Base-Backbone interact. energy: 1.026 local terms energy: -205.736805 where: bonds (distance) C4'-P energy: -47.158 bonds (distance) P-C4' energy: -43.554 flat angles C4'-P-C4' energy: -43.650 flat angles P-C4'-P energy: -30.662 tors. eta vs tors. theta energy: -40.714 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: 8 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -511.936547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.936547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.936547 (E_RNA) where: Base-Base interactions energy: -319.892 where: short stacking energy: -144.407 Base-Backbone interact. energy: -1.098 local terms energy: -190.946430 where: bonds (distance) C4'-P energy: -35.764 bonds (distance) P-C4' energy: -36.728 flat angles C4'-P-C4' energy: -47.549 flat angles P-C4'-P energy: -30.189 tors. eta vs tors. theta energy: -40.716 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: 5 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -316.467044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.467044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.467044 (E_RNA) where: Base-Base interactions energy: -150.298 where: short stacking energy: -97.152 Base-Backbone interact. energy: 1.192 local terms energy: -167.361072 where: bonds (distance) C4'-P energy: -44.177 bonds (distance) P-C4' energy: -43.579 flat angles C4'-P-C4' energy: -48.345 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -6.424 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: 2 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -283.290110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.290110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.290110 (E_RNA) where: Base-Base interactions energy: -143.687 where: short stacking energy: -98.645 Base-Backbone interact. energy: 1.836 local terms energy: -141.439097 where: bonds (distance) C4'-P energy: -31.056 bonds (distance) P-C4' energy: -33.274 flat angles C4'-P-C4' energy: -36.769 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -14.398 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: 6 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -211.291833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.291833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.291833 (E_RNA) where: Base-Base interactions energy: -79.568 where: short stacking energy: -67.746 Base-Backbone interact. energy: 0.925 local terms energy: -132.649099 where: bonds (distance) C4'-P energy: -35.291 bonds (distance) P-C4' energy: -37.416 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -25.631 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: 10 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -789.320915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.320915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.320915 (E_RNA) where: Base-Base interactions energy: -517.210 where: short stacking energy: -254.746 Base-Backbone interact. energy: -0.358 local terms energy: -271.752452 where: bonds (distance) C4'-P energy: -53.075 bonds (distance) P-C4' energy: -53.973 flat angles C4'-P-C4' energy: -55.340 flat angles P-C4'-P energy: -36.371 tors. eta vs tors. theta energy: -72.994 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: 7 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -793.604206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.604206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.604206 (E_RNA) where: Base-Base interactions energy: -523.942 where: short stacking energy: -255.621 Base-Backbone interact. energy: 0.005 local terms energy: -269.666734 where: bonds (distance) C4'-P energy: -43.428 bonds (distance) P-C4' energy: -46.334 flat angles C4'-P-C4' energy: -57.899 flat angles P-C4'-P energy: -43.936 tors. eta vs tors. theta energy: -78.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -724.497425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.497425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.497425 (E_RNA) where: Base-Base interactions energy: -511.866 where: short stacking energy: -202.210 Base-Backbone interact. energy: -0.931 local terms energy: -211.700522 where: bonds (distance) C4'-P energy: -49.276 bonds (distance) P-C4' energy: -40.623 flat angles C4'-P-C4' energy: -50.065 flat angles P-C4'-P energy: -27.423 tors. eta vs tors. theta energy: -44.313 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: 1 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -635.134349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.134349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.134349 (E_RNA) where: Base-Base interactions energy: -432.317 where: short stacking energy: -182.391 Base-Backbone interact. energy: -0.525 local terms energy: -202.292808 where: bonds (distance) C4'-P energy: -37.267 bonds (distance) P-C4' energy: -44.123 flat angles C4'-P-C4' energy: -52.274 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -42.044 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: 9 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -603.375183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.375183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.375183 (E_RNA) where: Base-Base interactions energy: -396.447 where: short stacking energy: -186.244 Base-Backbone interact. energy: 2.675 local terms energy: -209.603290 where: bonds (distance) C4'-P energy: -37.107 bonds (distance) P-C4' energy: -37.888 flat angles C4'-P-C4' energy: -45.229 flat angles P-C4'-P energy: -32.299 tors. eta vs tors. theta energy: -57.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -526.755379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.755379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.755379 (E_RNA) where: Base-Base interactions energy: -328.029 where: short stacking energy: -166.802 Base-Backbone interact. energy: 2.198 local terms energy: -200.924051 where: bonds (distance) C4'-P energy: -41.802 bonds (distance) P-C4' energy: -50.220 flat angles C4'-P-C4' energy: -43.431 flat angles P-C4'-P energy: -28.717 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: 7, replica: 4 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -519.582042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.582042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.582042 (E_RNA) where: Base-Base interactions energy: -325.149 where: short stacking energy: -150.255 Base-Backbone interact. energy: 0.896 local terms energy: -195.328685 where: bonds (distance) C4'-P energy: -39.339 bonds (distance) P-C4' energy: -39.140 flat angles C4'-P-C4' energy: -54.147 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -39.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -317.509123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.509123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.509123 (E_RNA) where: Base-Base interactions energy: -167.874 where: short stacking energy: -91.967 Base-Backbone interact. energy: -0.566 local terms energy: -149.069227 where: bonds (distance) C4'-P energy: -46.021 bonds (distance) P-C4' energy: -42.696 flat angles C4'-P-C4' energy: -35.593 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -5.266 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: 9, replica: 2 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -271.525688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.525688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.525688 (E_RNA) where: Base-Base interactions energy: -125.227 where: short stacking energy: -72.566 Base-Backbone interact. energy: -0.062 local terms energy: -146.236921 where: bonds (distance) C4'-P energy: -42.250 bonds (distance) P-C4' energy: -49.392 flat angles C4'-P-C4' energy: -43.493 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: 7.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -204.581064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.581064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.581064 (E_RNA) where: Base-Base interactions energy: -58.676 where: short stacking energy: -52.170 Base-Backbone interact. energy: -0.622 local terms energy: -145.283837 where: bonds (distance) C4'-P energy: -45.705 bonds (distance) P-C4' energy: -40.171 flat angles C4'-P-C4' energy: -36.577 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -3.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -808.434094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.434094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.434094 (E_RNA) where: Base-Base interactions energy: -540.994 where: short stacking energy: -266.328 Base-Backbone interact. energy: -0.092 local terms energy: -267.347983 where: bonds (distance) C4'-P energy: -44.450 bonds (distance) P-C4' energy: -44.684 flat angles C4'-P-C4' energy: -54.029 flat angles P-C4'-P energy: -40.826 tors. eta vs tors. theta energy: -83.359 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: 10 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -785.657413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.657413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.657413 (E_RNA) where: Base-Base interactions energy: -517.247 where: short stacking energy: -252.399 Base-Backbone interact. energy: -1.147 local terms energy: -267.262471 where: bonds (distance) C4'-P energy: -50.947 bonds (distance) P-C4' energy: -46.735 flat angles C4'-P-C4' energy: -52.592 flat angles P-C4'-P energy: -39.493 tors. eta vs tors. theta energy: -77.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -666.682283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.682283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.682283 (E_RNA) where: Base-Base interactions energy: -451.044 where: short stacking energy: -192.427 Base-Backbone interact. energy: -1.516 local terms energy: -214.121685 where: bonds (distance) C4'-P energy: -36.862 bonds (distance) P-C4' energy: -41.595 flat angles C4'-P-C4' energy: -55.213 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -54.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -717.492594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.492594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.492594 (E_RNA) where: Base-Base interactions energy: -472.770 where: short stacking energy: -213.977 Base-Backbone interact. energy: -2.494 local terms energy: -242.228898 where: bonds (distance) C4'-P energy: -47.493 bonds (distance) P-C4' energy: -50.386 flat angles C4'-P-C4' energy: -53.511 flat angles P-C4'-P energy: -33.584 tors. eta vs tors. theta energy: -57.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -572.817879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.817879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.817879 (E_RNA) where: Base-Base interactions energy: -362.130 where: short stacking energy: -176.423 Base-Backbone interact. energy: 0.360 local terms energy: -211.047871 where: bonds (distance) C4'-P energy: -43.588 bonds (distance) P-C4' energy: -44.562 flat angles C4'-P-C4' energy: -42.419 flat angles P-C4'-P energy: -35.477 tors. eta vs tors. theta energy: -45.001 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: 8 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -534.572838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.572838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.572838 (E_RNA) where: Base-Base interactions energy: -353.774 where: short stacking energy: -152.201 Base-Backbone interact. energy: 3.153 local terms energy: -183.952040 where: bonds (distance) C4'-P energy: -39.267 bonds (distance) P-C4' energy: -32.343 flat angles C4'-P-C4' energy: -50.576 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -38.736 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: 4 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -526.226641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.226641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.226641 (E_RNA) where: Base-Base interactions energy: -324.946 where: short stacking energy: -154.461 Base-Backbone interact. energy: -0.500 local terms energy: -200.781298 where: bonds (distance) C4'-P energy: -48.476 bonds (distance) P-C4' energy: -43.173 flat angles C4'-P-C4' energy: -42.579 flat angles P-C4'-P energy: -35.583 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: 5 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -308.406186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.406186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.406186 (E_RNA) where: Base-Base interactions energy: -152.394 where: short stacking energy: -89.585 Base-Backbone interact. energy: -0.049 local terms energy: -155.963096 where: bonds (distance) C4'-P energy: -37.429 bonds (distance) P-C4' energy: -47.258 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -35.617 tors. eta vs tors. theta energy: -10.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -279.531787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.531787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.531787 (E_RNA) where: Base-Base interactions energy: -133.573 where: short stacking energy: -95.308 Base-Backbone interact. energy: 2.377 local terms energy: -148.335997 where: bonds (distance) C4'-P energy: -45.873 bonds (distance) P-C4' energy: -48.700 flat angles C4'-P-C4' energy: -40.648 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: 3.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -213.187649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.187649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.187649 (E_RNA) where: Base-Base interactions energy: -74.252 where: short stacking energy: -71.014 Base-Backbone interact. energy: 0.713 local terms energy: -139.648092 where: bonds (distance) C4'-P energy: -37.938 bonds (distance) P-C4' energy: -43.596 flat angles C4'-P-C4' energy: -41.256 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: 0.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -806.006281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.006281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.006281 (E_RNA) where: Base-Base interactions energy: -522.556 where: short stacking energy: -252.351 Base-Backbone interact. energy: -1.137 local terms energy: -282.312889 where: bonds (distance) C4'-P energy: -44.469 bonds (distance) P-C4' energy: -60.078 flat angles C4'-P-C4' energy: -57.368 flat angles P-C4'-P energy: -41.499 tors. eta vs tors. theta energy: -78.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -762.797428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.797428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.797428 (E_RNA) where: Base-Base interactions energy: -517.689 where: short stacking energy: -238.176 Base-Backbone interact. energy: 0.717 local terms energy: -245.825076 where: bonds (distance) C4'-P energy: -44.710 bonds (distance) P-C4' energy: -45.973 flat angles C4'-P-C4' energy: -48.022 flat angles P-C4'-P energy: -36.783 tors. eta vs tors. theta energy: -70.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -674.744273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.744273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.744273 (E_RNA) where: Base-Base interactions energy: -453.904 where: short stacking energy: -201.679 Base-Backbone interact. energy: -0.390 local terms energy: -220.450227 where: bonds (distance) C4'-P energy: -47.992 bonds (distance) P-C4' energy: -46.313 flat angles C4'-P-C4' energy: -50.157 flat angles P-C4'-P energy: -29.417 tors. eta vs tors. theta energy: -46.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -667.021026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.021026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.021026 (E_RNA) where: Base-Base interactions energy: -446.188 where: short stacking energy: -194.923 Base-Backbone interact. energy: 0.098 local terms energy: -220.931595 where: bonds (distance) C4'-P energy: -48.922 bonds (distance) P-C4' energy: -39.807 flat angles C4'-P-C4' energy: -44.218 flat angles P-C4'-P energy: -31.503 tors. eta vs tors. theta energy: -56.482 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: 9 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -634.377054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.377054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.377054 (E_RNA) where: Base-Base interactions energy: -413.651 where: short stacking energy: -189.791 Base-Backbone interact. energy: -0.963 local terms energy: -219.762604 where: bonds (distance) C4'-P energy: -41.266 bonds (distance) P-C4' energy: -44.082 flat angles C4'-P-C4' energy: -49.041 flat angles P-C4'-P energy: -33.605 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: 6, replica: 4 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -538.344254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.344254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.344254 (E_RNA) where: Base-Base interactions energy: -339.539 where: short stacking energy: -165.532 Base-Backbone interact. energy: -1.187 local terms energy: -197.617654 where: bonds (distance) C4'-P energy: -31.072 bonds (distance) P-C4' energy: -55.426 flat angles C4'-P-C4' energy: -53.422 flat angles P-C4'-P energy: -27.100 tors. eta vs tors. theta energy: -30.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -492.875626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.875626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.875626 (E_RNA) where: Base-Base interactions energy: -287.892 where: short stacking energy: -141.037 Base-Backbone interact. energy: -0.581 local terms energy: -204.402205 where: bonds (distance) C4'-P energy: -52.723 bonds (distance) P-C4' energy: -51.753 flat angles C4'-P-C4' energy: -45.485 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -28.673 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: 5 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -312.721007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.721007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.721007 (E_RNA) where: Base-Base interactions energy: -160.057 where: short stacking energy: -82.043 Base-Backbone interact. energy: -0.969 local terms energy: -151.695335 where: bonds (distance) C4'-P energy: -40.104 bonds (distance) P-C4' energy: -48.348 flat angles C4'-P-C4' energy: -36.815 flat angles P-C4'-P energy: -28.381 tors. eta vs tors. theta energy: 1.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -283.059988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.059988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.059988 (E_RNA) where: Base-Base interactions energy: -141.010 where: short stacking energy: -78.294 Base-Backbone interact. energy: 1.285 local terms energy: -143.334396 where: bonds (distance) C4'-P energy: -44.485 bonds (distance) P-C4' energy: -47.889 flat angles C4'-P-C4' energy: -38.855 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: 4.613 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: 10, replica: 6 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -198.826168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.826168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.826168 (E_RNA) where: Base-Base interactions energy: -64.192 where: short stacking energy: -60.801 Base-Backbone interact. energy: 1.504 local terms energy: -136.138310 where: bonds (distance) C4'-P energy: -39.293 bonds (distance) P-C4' energy: -41.135 flat angles C4'-P-C4' energy: -38.777 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: 6.343 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: 7 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -803.069528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.069528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.069528 (E_RNA) where: Base-Base interactions energy: -527.250 where: short stacking energy: -264.265 Base-Backbone interact. energy: -0.366 local terms energy: -275.452819 where: bonds (distance) C4'-P energy: -47.885 bonds (distance) P-C4' energy: -51.326 flat angles C4'-P-C4' energy: -57.534 flat angles P-C4'-P energy: -38.913 tors. eta vs tors. theta energy: -79.795 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: 2, replica: 10 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -761.855673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.855673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.855673 (E_RNA) where: Base-Base interactions energy: -485.904 where: short stacking energy: -243.864 Base-Backbone interact. energy: 0.654 local terms energy: -276.605754 where: bonds (distance) C4'-P energy: -53.701 bonds (distance) P-C4' energy: -57.696 flat angles C4'-P-C4' energy: -57.319 flat angles P-C4'-P energy: -33.410 tors. eta vs tors. theta energy: -74.480 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: 466 Temperature: 1.000000 Total energy: -670.143831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.143831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.143831 (E_RNA) where: Base-Base interactions energy: -436.332 where: short stacking energy: -193.035 Base-Backbone interact. energy: -1.344 local terms energy: -232.467525 where: bonds (distance) C4'-P energy: -49.178 bonds (distance) P-C4' energy: -49.836 flat angles C4'-P-C4' energy: -44.865 flat angles P-C4'-P energy: -31.858 tors. eta vs tors. theta energy: -56.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -655.845216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.845216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.845216 (E_RNA) where: Base-Base interactions energy: -420.547 where: short stacking energy: -185.394 Base-Backbone interact. energy: -1.278 local terms energy: -234.020409 where: bonds (distance) C4'-P energy: -49.874 bonds (distance) P-C4' energy: -47.519 flat angles C4'-P-C4' energy: -50.505 flat angles P-C4'-P energy: -34.459 tors. eta vs tors. theta energy: -51.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -639.674213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.674213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.674213 (E_RNA) where: Base-Base interactions energy: -409.052 where: short stacking energy: -186.831 Base-Backbone interact. energy: 1.176 local terms energy: -231.799051 where: bonds (distance) C4'-P energy: -49.954 bonds (distance) P-C4' energy: -42.537 flat angles C4'-P-C4' energy: -44.393 flat angles P-C4'-P energy: -35.321 tors. eta vs tors. theta energy: -59.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -523.413204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.413204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.413204 (E_RNA) where: Base-Base interactions energy: -331.552 where: short stacking energy: -183.184 Base-Backbone interact. energy: 2.541 local terms energy: -194.401406 where: bonds (distance) C4'-P energy: -50.501 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -49.898 flat angles P-C4'-P energy: -29.696 tors. eta vs tors. theta energy: -34.820 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: 7, replica: 8 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -490.054992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.054992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.054992 (E_RNA) where: Base-Base interactions energy: -281.672 where: short stacking energy: -122.766 Base-Backbone interact. energy: -0.584 local terms energy: -207.798206 where: bonds (distance) C4'-P energy: -54.266 bonds (distance) P-C4' energy: -48.646 flat angles C4'-P-C4' energy: -42.105 flat angles P-C4'-P energy: -33.558 tors. eta vs tors. theta energy: -29.224 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: 8, replica: 5 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -331.015176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.015176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.015176 (E_RNA) where: Base-Base interactions energy: -166.720 where: short stacking energy: -85.187 Base-Backbone interact. energy: -0.950 local terms energy: -163.345334 where: bonds (distance) C4'-P energy: -42.885 bonds (distance) P-C4' energy: -45.340 flat angles C4'-P-C4' energy: -38.739 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -12.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -291.504621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.504621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.504621 (E_RNA) where: Base-Base interactions energy: -136.855 where: short stacking energy: -78.310 Base-Backbone interact. energy: -0.993 local terms energy: -153.656459 where: bonds (distance) C4'-P energy: -47.345 bonds (distance) P-C4' energy: -39.776 flat angles C4'-P-C4' energy: -40.889 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -2.468 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: 6 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -212.821171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.821171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.821171 (E_RNA) where: Base-Base interactions energy: -79.227 where: short stacking energy: -66.422 Base-Backbone interact. energy: 5.645 local terms energy: -139.239630 where: bonds (distance) C4'-P energy: -32.306 bonds (distance) P-C4' energy: -43.744 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -9.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -788.841161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.841161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.841161 (E_RNA) where: Base-Base interactions energy: -520.649 where: short stacking energy: -247.218 Base-Backbone interact. energy: -0.430 local terms energy: -267.761341 where: bonds (distance) C4'-P energy: -52.094 bonds (distance) P-C4' energy: -52.262 flat angles C4'-P-C4' energy: -52.080 flat angles P-C4'-P energy: -39.037 tors. eta vs tors. theta energy: -72.288 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: 2, replica: 10 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -756.499571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.499571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.499571 (E_RNA) where: Base-Base interactions energy: -499.532 where: short stacking energy: -234.576 Base-Backbone interact. energy: 0.267 local terms energy: -257.235083 where: bonds (distance) C4'-P energy: -46.988 bonds (distance) P-C4' energy: -43.103 flat angles C4'-P-C4' energy: -49.402 flat angles P-C4'-P energy: -42.139 tors. eta vs tors. theta energy: -75.604 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: 3, replica: 3 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -683.326247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.326247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.326247 (E_RNA) where: Base-Base interactions energy: -459.314 where: short stacking energy: -185.310 Base-Backbone interact. energy: -0.762 local terms energy: -223.250376 where: bonds (distance) C4'-P energy: -49.887 bonds (distance) P-C4' energy: -52.475 flat angles C4'-P-C4' energy: -47.044 flat angles P-C4'-P energy: -33.473 tors. eta vs tors. theta energy: -40.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -627.457219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.457219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.457219 (E_RNA) where: Base-Base interactions energy: -413.025 where: short stacking energy: -190.377 Base-Backbone interact. energy: -0.797 local terms energy: -213.635540 where: bonds (distance) C4'-P energy: -45.143 bonds (distance) P-C4' energy: -43.532 flat angles C4'-P-C4' energy: -44.369 flat angles P-C4'-P energy: -35.412 tors. eta vs tors. theta energy: -45.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -611.955446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.955446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.955446 (E_RNA) where: Base-Base interactions energy: -377.927 where: short stacking energy: -189.135 Base-Backbone interact. energy: 0.836 local terms energy: -234.864630 where: bonds (distance) C4'-P energy: -42.618 bonds (distance) P-C4' energy: -51.298 flat angles C4'-P-C4' energy: -44.644 flat angles P-C4'-P energy: -32.643 tors. eta vs tors. theta energy: -63.662 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: 8 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -506.558522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.558522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.558522 (E_RNA) where: Base-Base interactions energy: -294.113 where: short stacking energy: -142.792 Base-Backbone interact. energy: -0.646 local terms energy: -211.799495 where: bonds (distance) C4'-P energy: -39.734 bonds (distance) P-C4' energy: -52.583 flat angles C4'-P-C4' energy: -37.872 flat angles P-C4'-P energy: -40.327 tors. eta vs tors. theta energy: -41.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -532.370654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.370654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.370654 (E_RNA) where: Base-Base interactions energy: -354.394 where: short stacking energy: -154.788 Base-Backbone interact. energy: 1.226 local terms energy: -179.202676 where: bonds (distance) C4'-P energy: -34.952 bonds (distance) P-C4' energy: -39.060 flat angles C4'-P-C4' energy: -40.377 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -38.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -332.035166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.035166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.035166 (E_RNA) where: Base-Base interactions energy: -154.844 where: short stacking energy: -98.835 Base-Backbone interact. energy: -1.763 local terms energy: -175.428527 where: bonds (distance) C4'-P energy: -35.850 bonds (distance) P-C4' energy: -49.885 flat angles C4'-P-C4' energy: -40.380 flat angles P-C4'-P energy: -30.735 tors. eta vs tors. theta energy: -18.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -298.041557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.041557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.041557 (E_RNA) where: Base-Base interactions energy: -145.993 where: short stacking energy: -78.300 Base-Backbone interact. energy: -0.761 local terms energy: -151.287752 where: bonds (distance) C4'-P energy: -41.911 bonds (distance) P-C4' energy: -53.054 flat angles C4'-P-C4' energy: -23.721 flat angles P-C4'-P energy: -29.696 tors. eta vs tors. theta energy: -2.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -216.267033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.267033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.267033 (E_RNA) where: Base-Base interactions energy: -89.607 where: short stacking energy: -66.770 Base-Backbone interact. energy: -1.035 local terms energy: -125.625179 where: bonds (distance) C4'-P energy: -36.416 bonds (distance) P-C4' energy: -43.660 flat angles C4'-P-C4' energy: -35.608 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: 4.599 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: 7 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -797.791657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.791657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.791657 (E_RNA) where: Base-Base interactions energy: -526.565 where: short stacking energy: -261.642 Base-Backbone interact. energy: -0.439 local terms energy: -270.788383 where: bonds (distance) C4'-P energy: -39.119 bonds (distance) P-C4' energy: -50.673 flat angles C4'-P-C4' energy: -60.008 flat angles P-C4'-P energy: -46.647 tors. eta vs tors. theta energy: -74.341 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: 2, replica: 10 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -773.326091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.326091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.326091 (E_RNA) where: Base-Base interactions energy: -505.778 where: short stacking energy: -232.827 Base-Backbone interact. energy: -0.496 local terms energy: -267.051220 where: bonds (distance) C4'-P energy: -48.472 bonds (distance) P-C4' energy: -51.661 flat angles C4'-P-C4' energy: -57.733 flat angles P-C4'-P energy: -37.649 tors. eta vs tors. theta energy: -71.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -696.060096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.060096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.060096 (E_RNA) where: Base-Base interactions energy: -467.928 where: short stacking energy: -204.141 Base-Backbone interact. energy: -1.946 local terms energy: -226.185712 where: bonds (distance) C4'-P energy: -42.644 bonds (distance) P-C4' energy: -49.465 flat angles C4'-P-C4' energy: -51.914 flat angles P-C4'-P energy: -29.290 tors. eta vs tors. theta energy: -52.872 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: 4, replica: 1 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -642.969422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.969422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.969422 (E_RNA) where: Base-Base interactions energy: -430.263 where: short stacking energy: -182.940 Base-Backbone interact. energy: -1.081 local terms energy: -211.625446 where: bonds (distance) C4'-P energy: -38.960 bonds (distance) P-C4' energy: -47.787 flat angles C4'-P-C4' energy: -53.787 flat angles P-C4'-P energy: -30.685 tors. eta vs tors. theta energy: -40.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -632.961986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.961986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.961986 (E_RNA) where: Base-Base interactions energy: -417.572 where: short stacking energy: -187.454 Base-Backbone interact. energy: -1.453 local terms energy: -213.937110 where: bonds (distance) C4'-P energy: -47.768 bonds (distance) P-C4' energy: -42.027 flat angles C4'-P-C4' energy: -54.423 flat angles P-C4'-P energy: -30.706 tors. eta vs tors. theta energy: -39.013 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: 8 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -483.021432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.021432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.021432 (E_RNA) where: Base-Base interactions energy: -285.277 where: short stacking energy: -135.225 Base-Backbone interact. energy: -0.183 local terms energy: -197.560569 where: bonds (distance) C4'-P energy: -45.821 bonds (distance) P-C4' energy: -49.812 flat angles C4'-P-C4' energy: -43.520 flat angles P-C4'-P energy: -29.325 tors. eta vs tors. theta energy: -29.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -533.319517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.319517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.319517 (E_RNA) where: Base-Base interactions energy: -349.308 where: short stacking energy: -176.288 Base-Backbone interact. energy: -1.030 local terms energy: -182.981620 where: bonds (distance) C4'-P energy: -41.299 bonds (distance) P-C4' energy: -39.672 flat angles C4'-P-C4' energy: -41.436 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -39.453 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: 5 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -324.340269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.340269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.340269 (E_RNA) where: Base-Base interactions energy: -158.735 where: short stacking energy: -90.821 Base-Backbone interact. energy: -0.776 local terms energy: -164.829333 where: bonds (distance) C4'-P energy: -37.726 bonds (distance) P-C4' energy: -42.348 flat angles C4'-P-C4' energy: -43.266 flat angles P-C4'-P energy: -29.693 tors. eta vs tors. theta energy: -11.797 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: 468 Temperature: 1.300000 Total energy: -287.547960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.547960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.547960 (E_RNA) where: Base-Base interactions energy: -151.902 where: short stacking energy: -86.226 Base-Backbone interact. energy: -0.614 local terms energy: -135.032426 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -44.864 flat angles C4'-P-C4' energy: -44.484 flat angles P-C4'-P energy: -29.281 tors. eta vs tors. theta energy: -1.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -276.070585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.070585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.070585 (E_RNA) where: Base-Base interactions energy: -125.145 where: short stacking energy: -67.360 Base-Backbone interact. energy: -3.796 local terms energy: -147.128957 where: bonds (distance) C4'-P energy: -37.335 bonds (distance) P-C4' energy: -34.820 flat angles C4'-P-C4' energy: -39.996 flat angles P-C4'-P energy: -32.298 tors. eta vs tors. theta energy: -2.680 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: 7 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -785.090499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.090499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.090499 (E_RNA) where: Base-Base interactions energy: -519.707 where: short stacking energy: -253.786 Base-Backbone interact. energy: -0.409 local terms energy: -264.974517 where: bonds (distance) C4'-P energy: -48.449 bonds (distance) P-C4' energy: -51.165 flat angles C4'-P-C4' energy: -52.412 flat angles P-C4'-P energy: -40.461 tors. eta vs tors. theta energy: -72.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -776.999847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.999847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.999847 (E_RNA) where: Base-Base interactions energy: -514.528 where: short stacking energy: -253.566 Base-Backbone interact. energy: -1.107 local terms energy: -261.365042 where: bonds (distance) C4'-P energy: -53.085 bonds (distance) P-C4' energy: -43.992 flat angles C4'-P-C4' energy: -52.508 flat angles P-C4'-P energy: -40.636 tors. eta vs tors. theta energy: -71.144 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: 3 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -703.274711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.274711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.274711 (E_RNA) where: Base-Base interactions energy: -468.596 where: short stacking energy: -202.551 Base-Backbone interact. energy: -0.177 local terms energy: -234.502176 where: bonds (distance) C4'-P energy: -46.962 bonds (distance) P-C4' energy: -49.103 flat angles C4'-P-C4' energy: -48.147 flat angles P-C4'-P energy: -34.375 tors. eta vs tors. theta energy: -55.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -646.054810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.054810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.054810 (E_RNA) where: Base-Base interactions energy: -403.079 where: short stacking energy: -205.278 Base-Backbone interact. energy: -1.551 local terms energy: -241.424254 where: bonds (distance) C4'-P energy: -46.559 bonds (distance) P-C4' energy: -43.661 flat angles C4'-P-C4' energy: -54.463 flat angles P-C4'-P energy: -38.041 tors. eta vs tors. theta energy: -58.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -614.872193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.872193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.872193 (E_RNA) where: Base-Base interactions energy: -396.278 where: short stacking energy: -180.706 Base-Backbone interact. energy: -0.941 local terms energy: -217.653471 where: bonds (distance) C4'-P energy: -47.822 bonds (distance) P-C4' energy: -37.983 flat angles C4'-P-C4' energy: -51.235 flat angles P-C4'-P energy: -33.819 tors. eta vs tors. theta energy: -46.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -580.581513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.581513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.581513 (E_RNA) where: Base-Base interactions energy: -361.619 where: short stacking energy: -175.883 Base-Backbone interact. energy: -1.504 local terms energy: -217.459164 where: bonds (distance) C4'-P energy: -49.818 bonds (distance) P-C4' energy: -46.595 flat angles C4'-P-C4' energy: -49.277 flat angles P-C4'-P energy: -29.446 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: 7, replica: 8 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -459.075955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.075955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.075955 (E_RNA) where: Base-Base interactions energy: -274.333 where: short stacking energy: -133.826 Base-Backbone interact. energy: -1.689 local terms energy: -183.054184 where: bonds (distance) C4'-P energy: -45.498 bonds (distance) P-C4' energy: -37.428 flat angles C4'-P-C4' energy: -44.892 flat angles P-C4'-P energy: -27.837 tors. eta vs tors. theta energy: -27.399 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: 8, replica: 2 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -365.570865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.570865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.570865 (E_RNA) where: Base-Base interactions energy: -191.759 where: short stacking energy: -119.006 Base-Backbone interact. energy: -2.382 local terms energy: -171.430136 where: bonds (distance) C4'-P energy: -37.117 bonds (distance) P-C4' energy: -41.915 flat angles C4'-P-C4' energy: -41.041 flat angles P-C4'-P energy: -30.720 tors. eta vs tors. theta energy: -20.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -314.081415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.081415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.081415 (E_RNA) where: Base-Base interactions energy: -136.474 where: short stacking energy: -73.170 Base-Backbone interact. energy: -0.237 local terms energy: -177.370950 where: bonds (distance) C4'-P energy: -47.024 bonds (distance) P-C4' energy: -52.410 flat angles C4'-P-C4' energy: -46.153 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -9.074 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: 6 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -268.782029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.782029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.782029 (E_RNA) where: Base-Base interactions energy: -138.961 where: short stacking energy: -90.901 Base-Backbone interact. energy: 0.411 local terms energy: -130.231893 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -50.201 flat angles C4'-P-C4' energy: -40.907 flat angles P-C4'-P energy: -15.376 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: 10 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -807.327922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.327922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.327922 (E_RNA) where: Base-Base interactions energy: -541.781 where: short stacking energy: -254.982 Base-Backbone interact. energy: -1.756 local terms energy: -263.791200 where: bonds (distance) C4'-P energy: -48.912 bonds (distance) P-C4' energy: -47.482 flat angles C4'-P-C4' energy: -59.421 flat angles P-C4'-P energy: -28.209 tors. eta vs tors. theta energy: -79.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -784.663641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.663641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.663641 (E_RNA) where: Base-Base interactions energy: -523.609 where: short stacking energy: -236.094 Base-Backbone interact. energy: -0.551 local terms energy: -260.503111 where: bonds (distance) C4'-P energy: -51.683 bonds (distance) P-C4' energy: -52.884 flat angles C4'-P-C4' energy: -49.800 flat angles P-C4'-P energy: -36.716 tors. eta vs tors. theta energy: -69.420 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: 3 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -715.573194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.573194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.573194 (E_RNA) where: Base-Base interactions energy: -497.725 where: short stacking energy: -208.910 Base-Backbone interact. energy: -0.011 local terms energy: -217.836774 where: bonds (distance) C4'-P energy: -32.449 bonds (distance) P-C4' energy: -46.014 flat angles C4'-P-C4' energy: -54.022 flat angles P-C4'-P energy: -32.284 tors. eta vs tors. theta energy: -53.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -625.237249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.237249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.237249 (E_RNA) where: Base-Base interactions energy: -407.232 where: short stacking energy: -191.820 Base-Backbone interact. energy: 0.435 local terms energy: -218.440607 where: bonds (distance) C4'-P energy: -50.427 bonds (distance) P-C4' energy: -47.141 flat angles C4'-P-C4' energy: -46.577 flat angles P-C4'-P energy: -29.601 tors. eta vs tors. theta energy: -44.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -605.932927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.932927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.932927 (E_RNA) where: Base-Base interactions energy: -377.342 where: short stacking energy: -190.634 Base-Backbone interact. energy: -0.689 local terms energy: -227.902222 where: bonds (distance) C4'-P energy: -44.806 bonds (distance) P-C4' energy: -45.000 flat angles C4'-P-C4' energy: -51.705 flat angles P-C4'-P energy: -32.197 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: 6, replica: 9 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -602.271481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.271481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.271481 (E_RNA) where: Base-Base interactions energy: -379.515 where: short stacking energy: -196.493 Base-Backbone interact. energy: -0.538 local terms energy: -222.218449 where: bonds (distance) C4'-P energy: -42.848 bonds (distance) P-C4' energy: -43.536 flat angles C4'-P-C4' energy: -48.912 flat angles P-C4'-P energy: -31.357 tors. eta vs tors. theta energy: -55.565 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: 2 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -392.443281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.443281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.443281 (E_RNA) where: Base-Base interactions energy: -234.431 where: short stacking energy: -120.444 Base-Backbone interact. energy: -2.488 local terms energy: -155.524031 where: bonds (distance) C4'-P energy: -39.802 bonds (distance) P-C4' energy: -43.158 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -14.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -399.151544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.151544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.151544 (E_RNA) where: Base-Base interactions energy: -237.505 where: short stacking energy: -110.663 Base-Backbone interact. energy: 0.632 local terms energy: -162.278178 where: bonds (distance) C4'-P energy: -32.205 bonds (distance) P-C4' energy: -52.580 flat angles C4'-P-C4' energy: -40.436 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -18.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -277.539370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.539370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.539370 (E_RNA) where: Base-Base interactions energy: -122.816 where: short stacking energy: -78.098 Base-Backbone interact. energy: -0.903 local terms energy: -153.819962 where: bonds (distance) C4'-P energy: -44.295 bonds (distance) P-C4' energy: -51.838 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -28.397 tors. eta vs tors. theta energy: 0.769 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: 5 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -278.352741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.352741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.352741 (E_RNA) where: Base-Base interactions energy: -146.471 where: short stacking energy: -91.860 Base-Backbone interact. energy: 2.063 local terms energy: -133.944544 where: bonds (distance) C4'-P energy: -41.496 bonds (distance) P-C4' energy: -36.638 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -11.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -798.400938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.400938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.400938 (E_RNA) where: Base-Base interactions energy: -522.086 where: short stacking energy: -254.466 Base-Backbone interact. energy: -2.797 local terms energy: -273.517270 where: bonds (distance) C4'-P energy: -51.558 bonds (distance) P-C4' energy: -49.060 flat angles C4'-P-C4' energy: -57.872 flat angles P-C4'-P energy: -37.169 tors. eta vs tors. theta energy: -77.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -777.648504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.648504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.648504 (E_RNA) where: Base-Base interactions energy: -530.582 where: short stacking energy: -242.238 Base-Backbone interact. energy: 0.935 local terms energy: -248.002258 where: bonds (distance) C4'-P energy: -46.575 bonds (distance) P-C4' energy: -50.636 flat angles C4'-P-C4' energy: -49.674 flat angles P-C4'-P energy: -27.741 tors. eta vs tors. theta energy: -73.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -730.198884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.198884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.198884 (E_RNA) where: Base-Base interactions energy: -507.671 where: short stacking energy: -203.766 Base-Backbone interact. energy: -2.014 local terms energy: -220.513576 where: bonds (distance) C4'-P energy: -38.383 bonds (distance) P-C4' energy: -44.294 flat angles C4'-P-C4' energy: -51.692 flat angles P-C4'-P energy: -33.198 tors. eta vs tors. theta energy: -52.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -629.661818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.661818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.661818 (E_RNA) where: Base-Base interactions energy: -419.935 where: short stacking energy: -172.907 Base-Backbone interact. energy: -1.251 local terms energy: -208.475945 where: bonds (distance) C4'-P energy: -49.071 bonds (distance) P-C4' energy: -46.549 flat angles C4'-P-C4' energy: -43.648 flat angles P-C4'-P energy: -25.876 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: 471 Temperature: 1.100000 Total energy: -583.612398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.612398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.612398 (E_RNA) where: Base-Base interactions energy: -369.545 where: short stacking energy: -166.378 Base-Backbone interact. energy: -0.262 local terms energy: -213.806000 where: bonds (distance) C4'-P energy: -39.369 bonds (distance) P-C4' energy: -50.839 flat angles C4'-P-C4' energy: -48.512 flat angles P-C4'-P energy: -34.430 tors. eta vs tors. theta energy: -40.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -573.956265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.956265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.956265 (E_RNA) where: Base-Base interactions energy: -361.583 where: short stacking energy: -180.065 Base-Backbone interact. energy: -0.785 local terms energy: -211.587800 where: bonds (distance) C4'-P energy: -35.888 bonds (distance) P-C4' energy: -45.808 flat angles C4'-P-C4' energy: -45.600 flat angles P-C4'-P energy: -32.695 tors. eta vs tors. theta energy: -51.596 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: 7, replica: 2 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -449.269440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.269440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.269440 (E_RNA) where: Base-Base interactions energy: -259.920 where: short stacking energy: -138.412 Base-Backbone interact. energy: -0.942 local terms energy: -188.407541 where: bonds (distance) C4'-P energy: -47.314 bonds (distance) P-C4' energy: -44.606 flat angles C4'-P-C4' energy: -46.690 flat angles P-C4'-P energy: -33.746 tors. eta vs tors. theta energy: -16.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -401.785034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.785034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.785034 (E_RNA) where: Base-Base interactions energy: -233.919 where: short stacking energy: -128.860 Base-Backbone interact. energy: -0.824 local terms energy: -167.042217 where: bonds (distance) C4'-P energy: -41.240 bonds (distance) P-C4' energy: -42.037 flat angles C4'-P-C4' energy: -46.393 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -20.535 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: 9, replica: 6 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -276.269932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.269932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.269932 (E_RNA) where: Base-Base interactions energy: -115.229 where: short stacking energy: -70.391 Base-Backbone interact. energy: -1.522 local terms energy: -159.518751 where: bonds (distance) C4'-P energy: -47.361 bonds (distance) P-C4' energy: -50.373 flat angles C4'-P-C4' energy: -40.246 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: 0.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -274.276559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.276559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.276559 (E_RNA) where: Base-Base interactions energy: -122.158 where: short stacking energy: -83.077 Base-Backbone interact. energy: 2.107 local terms energy: -154.225628 where: bonds (distance) C4'-P energy: -38.615 bonds (distance) P-C4' energy: -38.124 flat angles C4'-P-C4' energy: -47.127 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -8.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -785.843887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.843887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.843887 (E_RNA) where: Base-Base interactions energy: -507.657 where: short stacking energy: -249.511 Base-Backbone interact. energy: -0.248 local terms energy: -277.938593 where: bonds (distance) C4'-P energy: -47.727 bonds (distance) P-C4' energy: -52.554 flat angles C4'-P-C4' energy: -57.299 flat angles P-C4'-P energy: -42.344 tors. eta vs tors. theta energy: -78.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -805.532621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.532621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.532621 (E_RNA) where: Base-Base interactions energy: -521.524 where: short stacking energy: -255.196 Base-Backbone interact. energy: -0.418 local terms energy: -283.590669 where: bonds (distance) C4'-P energy: -50.853 bonds (distance) P-C4' energy: -51.397 flat angles C4'-P-C4' energy: -53.631 flat angles P-C4'-P energy: -44.278 tors. eta vs tors. theta energy: -83.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -720.741873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.741873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.741873 (E_RNA) where: Base-Base interactions energy: -483.923 where: short stacking energy: -191.866 Base-Backbone interact. energy: -2.483 local terms energy: -234.335367 where: bonds (distance) C4'-P energy: -47.668 bonds (distance) P-C4' energy: -53.749 flat angles C4'-P-C4' energy: -50.961 flat angles P-C4'-P energy: -31.115 tors. eta vs tors. theta energy: -50.843 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: 1 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -637.946527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.946527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.946527 (E_RNA) where: Base-Base interactions energy: -421.333 where: short stacking energy: -193.366 Base-Backbone interact. energy: -1.603 local terms energy: -215.011256 where: bonds (distance) C4'-P energy: -42.020 bonds (distance) P-C4' energy: -37.329 flat angles C4'-P-C4' energy: -51.007 flat angles P-C4'-P energy: -34.165 tors. eta vs tors. theta energy: -50.489 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: 5, replica: 4 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -584.520445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.520445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.520445 (E_RNA) where: Base-Base interactions energy: -373.886 where: short stacking energy: -196.638 Base-Backbone interact. energy: -0.320 local terms energy: -210.314774 where: bonds (distance) C4'-P energy: -31.370 bonds (distance) P-C4' energy: -45.309 flat angles C4'-P-C4' energy: -47.650 flat angles P-C4'-P energy: -42.167 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: 6, replica: 9 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -562.285565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.285565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.285565 (E_RNA) where: Base-Base interactions energy: -349.861 where: short stacking energy: -162.549 Base-Backbone interact. energy: -0.455 local terms energy: -211.968787 where: bonds (distance) C4'-P energy: -47.876 bonds (distance) P-C4' energy: -42.302 flat angles C4'-P-C4' energy: -54.144 flat angles P-C4'-P energy: -35.676 tors. eta vs tors. theta energy: -31.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -418.020006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.020006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.020006 (E_RNA) where: Base-Base interactions energy: -244.792 where: short stacking energy: -132.745 Base-Backbone interact. energy: -0.353 local terms energy: -172.875397 where: bonds (distance) C4'-P energy: -39.449 bonds (distance) P-C4' energy: -38.031 flat angles C4'-P-C4' energy: -51.656 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -22.474 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: 2 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -387.154333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.154333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.154333 (E_RNA) where: Base-Base interactions energy: -223.487 where: short stacking energy: -113.931 Base-Backbone interact. energy: 1.038 local terms energy: -164.704598 where: bonds (distance) C4'-P energy: -39.256 bonds (distance) P-C4' energy: -45.176 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -35.984 tors. eta vs tors. theta energy: -18.398 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: 9, replica: 5 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -276.111757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.111757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.111757 (E_RNA) where: Base-Base interactions energy: -147.252 where: short stacking energy: -72.129 Base-Backbone interact. energy: 2.095 local terms energy: -130.954964 where: bonds (distance) C4'-P energy: -34.837 bonds (distance) P-C4' energy: -43.697 flat angles C4'-P-C4' energy: -40.707 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: 7.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -269.627426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.627426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.627426 (E_RNA) where: Base-Base interactions energy: -135.918 where: short stacking energy: -78.835 Base-Backbone interact. energy: -1.310 local terms energy: -132.399246 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -43.503 flat angles C4'-P-C4' energy: -44.475 flat angles P-C4'-P energy: -17.590 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: 1, replica: 7 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -767.740768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.740768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.740768 (E_RNA) where: Base-Base interactions energy: -504.558 where: short stacking energy: -230.375 Base-Backbone interact. energy: 1.321 local terms energy: -264.503358 where: bonds (distance) C4'-P energy: -52.195 bonds (distance) P-C4' energy: -49.467 flat angles C4'-P-C4' energy: -49.695 flat angles P-C4'-P energy: -42.581 tors. eta vs tors. theta energy: -70.565 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: 3 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -728.800314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.800314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.800314 (E_RNA) where: Base-Base interactions energy: -486.091 where: short stacking energy: -196.555 Base-Backbone interact. energy: -1.340 local terms energy: -241.369670 where: bonds (distance) C4'-P energy: -41.748 bonds (distance) P-C4' energy: -56.678 flat angles C4'-P-C4' energy: -50.486 flat angles P-C4'-P energy: -39.318 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: 3, replica: 10 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -759.643253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.643253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.643253 (E_RNA) where: Base-Base interactions energy: -514.015 where: short stacking energy: -251.989 Base-Backbone interact. energy: -0.026 local terms energy: -245.602565 where: bonds (distance) C4'-P energy: -50.257 bonds (distance) P-C4' energy: -41.419 flat angles C4'-P-C4' energy: -52.324 flat angles P-C4'-P energy: -29.552 tors. eta vs tors. theta energy: -72.050 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: 1 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -656.172423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.172423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.172423 (E_RNA) where: Base-Base interactions energy: -437.247 where: short stacking energy: -194.827 Base-Backbone interact. energy: -0.898 local terms energy: -218.027139 where: bonds (distance) C4'-P energy: -41.223 bonds (distance) P-C4' energy: -49.374 flat angles C4'-P-C4' energy: -46.123 flat angles P-C4'-P energy: -30.906 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: 4 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -570.241623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.241623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.241623 (E_RNA) where: Base-Base interactions energy: -368.621 where: short stacking energy: -179.401 Base-Backbone interact. energy: -0.914 local terms energy: -200.707403 where: bonds (distance) C4'-P energy: -36.725 bonds (distance) P-C4' energy: -47.953 flat angles C4'-P-C4' energy: -47.704 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -43.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -576.330765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.330765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.330765 (E_RNA) where: Base-Base interactions energy: -369.032 where: short stacking energy: -159.169 Base-Backbone interact. energy: -0.383 local terms energy: -206.916101 where: bonds (distance) C4'-P energy: -45.542 bonds (distance) P-C4' energy: -43.543 flat angles C4'-P-C4' energy: -48.209 flat angles P-C4'-P energy: -32.285 tors. eta vs tors. theta energy: -37.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -444.966501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.966501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.966501 (E_RNA) where: Base-Base interactions energy: -255.970 where: short stacking energy: -145.039 Base-Backbone interact. energy: 1.843 local terms energy: -190.839985 where: bonds (distance) C4'-P energy: -38.484 bonds (distance) P-C4' energy: -45.488 flat angles C4'-P-C4' energy: -52.182 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -33.360 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: 2 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -419.676479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.676479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.676479 (E_RNA) where: Base-Base interactions energy: -250.671 where: short stacking energy: -137.986 Base-Backbone interact. energy: -0.260 local terms energy: -168.746298 where: bonds (distance) C4'-P energy: -34.358 bonds (distance) P-C4' energy: -42.784 flat angles C4'-P-C4' energy: -48.023 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -25.283 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: 9, replica: 5 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -288.673814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.673814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.673814 (E_RNA) where: Base-Base interactions energy: -149.922 where: short stacking energy: -86.529 Base-Backbone interact. energy: -0.359 local terms energy: -138.393144 where: bonds (distance) C4'-P energy: -42.466 bonds (distance) P-C4' energy: -42.592 flat angles C4'-P-C4' energy: -36.095 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -0.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -294.095745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.095745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.095745 (E_RNA) where: Base-Base interactions energy: -145.768 where: short stacking energy: -83.342 Base-Backbone interact. energy: -0.108 local terms energy: -148.220475 where: bonds (distance) C4'-P energy: -37.915 bonds (distance) P-C4' energy: -43.871 flat angles C4'-P-C4' energy: -41.991 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -2.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -782.745342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.745342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.745342 (E_RNA) where: Base-Base interactions energy: -515.057 where: short stacking energy: -243.275 Base-Backbone interact. energy: -0.849 local terms energy: -266.839532 where: bonds (distance) C4'-P energy: -41.922 bonds (distance) P-C4' energy: -52.022 flat angles C4'-P-C4' energy: -54.292 flat angles P-C4'-P energy: -44.150 tors. eta vs tors. theta energy: -74.454 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: 3 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -732.376186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.376186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.376186 (E_RNA) where: Base-Base interactions energy: -499.857 where: short stacking energy: -202.361 Base-Backbone interact. energy: -1.007 local terms energy: -231.512121 where: bonds (distance) C4'-P energy: -51.129 bonds (distance) P-C4' energy: -49.131 flat angles C4'-P-C4' energy: -47.612 flat angles P-C4'-P energy: -35.461 tors. eta vs tors. theta energy: -48.180 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: 3, replica: 10 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -757.861321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.861321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.861321 (E_RNA) where: Base-Base interactions energy: -497.123 where: short stacking energy: -247.242 Base-Backbone interact. energy: -1.103 local terms energy: -259.634765 where: bonds (distance) C4'-P energy: -47.456 bonds (distance) P-C4' energy: -47.515 flat angles C4'-P-C4' energy: -57.887 flat angles P-C4'-P energy: -33.339 tors. eta vs tors. theta energy: -73.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -655.970963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.970963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.970963 (E_RNA) where: Base-Base interactions energy: -424.604 where: short stacking energy: -203.368 Base-Backbone interact. energy: 2.712 local terms energy: -234.078364 where: bonds (distance) C4'-P energy: -44.906 bonds (distance) P-C4' energy: -43.176 flat angles C4'-P-C4' energy: -47.900 flat angles P-C4'-P energy: -38.647 tors. eta vs tors. theta energy: -59.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -570.238362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.238362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.238362 (E_RNA) where: Base-Base interactions energy: -361.942 where: short stacking energy: -182.844 Base-Backbone interact. energy: -1.031 local terms energy: -207.265129 where: bonds (distance) C4'-P energy: -37.406 bonds (distance) P-C4' energy: -40.210 flat angles C4'-P-C4' energy: -48.256 flat angles P-C4'-P energy: -34.879 tors. eta vs tors. theta energy: -46.514 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: 9 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -543.349309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.349309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.349309 (E_RNA) where: Base-Base interactions energy: -338.184 where: short stacking energy: -158.443 Base-Backbone interact. energy: -0.800 local terms energy: -204.365913 where: bonds (distance) C4'-P energy: -44.058 bonds (distance) P-C4' energy: -45.545 flat angles C4'-P-C4' energy: -46.823 flat angles P-C4'-P energy: -35.308 tors. eta vs tors. theta energy: -32.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -406.472136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.472136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.472136 (E_RNA) where: Base-Base interactions energy: -241.163 where: short stacking energy: -113.329 Base-Backbone interact. energy: -2.756 local terms energy: -162.553285 where: bonds (distance) C4'-P energy: -33.546 bonds (distance) P-C4' energy: -45.254 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -33.332 tors. eta vs tors. theta energy: -18.849 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: 2 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -339.197971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.197971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.197971 (E_RNA) where: Base-Base interactions energy: -177.142 where: short stacking energy: -87.271 Base-Backbone interact. energy: 2.414 local terms energy: -164.470180 where: bonds (distance) C4'-P energy: -43.359 bonds (distance) P-C4' energy: -48.767 flat angles C4'-P-C4' energy: -39.288 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -6.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -291.955133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.955133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.955133 (E_RNA) where: Base-Base interactions energy: -147.337 where: short stacking energy: -95.051 Base-Backbone interact. energy: 1.221 local terms energy: -145.838778 where: bonds (distance) C4'-P energy: -33.305 bonds (distance) P-C4' energy: -44.068 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -20.913 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: 6 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -269.949724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.949724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.949724 (E_RNA) where: Base-Base interactions energy: -133.047 where: short stacking energy: -91.633 Base-Backbone interact. energy: -0.086 local terms energy: -136.817283 where: bonds (distance) C4'-P energy: -43.147 bonds (distance) P-C4' energy: -33.808 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -5.897 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: 7 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -782.796541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.796541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.796541 (E_RNA) where: Base-Base interactions energy: -515.659 where: short stacking energy: -250.793 Base-Backbone interact. energy: -0.878 local terms energy: -266.258957 where: bonds (distance) C4'-P energy: -48.250 bonds (distance) P-C4' energy: -49.463 flat angles C4'-P-C4' energy: -56.846 flat angles P-C4'-P energy: -36.958 tors. eta vs tors. theta energy: -74.742 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: 3 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -736.973583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.973583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.973583 (E_RNA) where: Base-Base interactions energy: -512.158 where: short stacking energy: -194.866 Base-Backbone interact. energy: -1.176 local terms energy: -223.639574 where: bonds (distance) C4'-P energy: -43.370 bonds (distance) P-C4' energy: -45.705 flat angles C4'-P-C4' energy: -53.395 flat angles P-C4'-P energy: -30.465 tors. eta vs tors. theta energy: -50.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -756.422482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.422482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.422482 (E_RNA) where: Base-Base interactions energy: -499.746 where: short stacking energy: -245.030 Base-Backbone interact. energy: 0.796 local terms energy: -257.471752 where: bonds (distance) C4'-P energy: -50.314 bonds (distance) P-C4' energy: -47.346 flat angles C4'-P-C4' energy: -49.284 flat angles P-C4'-P energy: -37.667 tors. eta vs tors. theta energy: -72.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -661.351458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.351458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.351458 (E_RNA) where: Base-Base interactions energy: -435.166 where: short stacking energy: -178.878 Base-Backbone interact. energy: -3.827 local terms energy: -222.358469 where: bonds (distance) C4'-P energy: -41.832 bonds (distance) P-C4' energy: -46.678 flat angles C4'-P-C4' energy: -44.886 flat angles P-C4'-P energy: -40.216 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -611.351701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.351701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.351701 (E_RNA) where: Base-Base interactions energy: -383.714 where: short stacking energy: -183.559 Base-Backbone interact. energy: -0.807 local terms energy: -226.830804 where: bonds (distance) C4'-P energy: -45.904 bonds (distance) P-C4' energy: -54.731 flat angles C4'-P-C4' energy: -51.115 flat angles P-C4'-P energy: -30.480 tors. eta vs tors. theta energy: -44.599 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: 9 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -557.891753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.891753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.891753 (E_RNA) where: Base-Base interactions energy: -348.137 where: short stacking energy: -163.151 Base-Backbone interact. energy: -0.841 local terms energy: -208.913608 where: bonds (distance) C4'-P energy: -38.163 bonds (distance) P-C4' energy: -50.534 flat angles C4'-P-C4' energy: -49.414 flat angles P-C4'-P energy: -36.654 tors. eta vs tors. theta energy: -34.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -403.621187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.621187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.621187 (E_RNA) where: Base-Base interactions energy: -228.248 where: short stacking energy: -117.940 Base-Backbone interact. energy: -0.522 local terms energy: -174.851677 where: bonds (distance) C4'-P energy: -45.641 bonds (distance) P-C4' energy: -48.814 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -27.934 tors. eta vs tors. theta energy: -17.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -354.860077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.860077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.860077 (E_RNA) where: Base-Base interactions energy: -187.015 where: short stacking energy: -106.501 Base-Backbone interact. energy: 0.518 local terms energy: -168.363050 where: bonds (distance) C4'-P energy: -47.222 bonds (distance) P-C4' energy: -38.252 flat angles C4'-P-C4' energy: -44.238 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: -11.349 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: 9, replica: 5 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -277.125439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.125439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.125439 (E_RNA) where: Base-Base interactions energy: -135.688 where: short stacking energy: -81.975 Base-Backbone interact. energy: -0.858 local terms energy: -140.579858 where: bonds (distance) C4'-P energy: -45.788 bonds (distance) P-C4' energy: -47.579 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: -5.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -231.100866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.100866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.100866 (E_RNA) where: Base-Base interactions energy: -95.947 where: short stacking energy: -61.837 Base-Backbone interact. energy: 1.287 local terms energy: -136.441260 where: bonds (distance) C4'-P energy: -48.443 bonds (distance) P-C4' energy: -40.942 flat angles C4'-P-C4' energy: -41.683 flat angles P-C4'-P energy: -7.453 tors. eta vs tors. theta energy: 2.080 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: 1, replica: 7 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -807.455617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.455617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.455617 (E_RNA) where: Base-Base interactions energy: -532.655 where: short stacking energy: -258.101 Base-Backbone interact. energy: -0.793 local terms energy: -274.007589 where: bonds (distance) C4'-P energy: -48.947 bonds (distance) P-C4' energy: -53.746 flat angles C4'-P-C4' energy: -59.413 flat angles P-C4'-P energy: -31.574 tors. eta vs tors. theta energy: -80.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -770.693333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.693333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.693333 (E_RNA) where: Base-Base interactions energy: -528.474 where: short stacking energy: -207.419 Base-Backbone interact. energy: -2.465 local terms energy: -239.755044 where: bonds (distance) C4'-P energy: -46.034 bonds (distance) P-C4' energy: -53.016 flat angles C4'-P-C4' energy: -52.446 flat angles P-C4'-P energy: -33.545 tors. eta vs tors. theta energy: -54.714 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: 10 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -719.339889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.339889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.339889 (E_RNA) where: Base-Base interactions energy: -461.656 where: short stacking energy: -222.083 Base-Backbone interact. energy: 2.012 local terms energy: -259.695651 where: bonds (distance) C4'-P energy: -46.352 bonds (distance) P-C4' energy: -50.280 flat angles C4'-P-C4' energy: -55.410 flat angles P-C4'-P energy: -39.269 tors. eta vs tors. theta energy: -68.385 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: 1 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -676.005275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.005275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.005275 (E_RNA) where: Base-Base interactions energy: -436.560 where: short stacking energy: -204.837 Base-Backbone interact. energy: -0.918 local terms energy: -238.526464 where: bonds (distance) C4'-P energy: -47.715 bonds (distance) P-C4' energy: -47.267 flat angles C4'-P-C4' energy: -57.775 flat angles P-C4'-P energy: -32.039 tors. eta vs tors. theta energy: -53.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -619.769078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.769078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.769078 (E_RNA) where: Base-Base interactions energy: -387.437 where: short stacking energy: -194.963 Base-Backbone interact. energy: -0.733 local terms energy: -231.598267 where: bonds (distance) C4'-P energy: -51.190 bonds (distance) P-C4' energy: -46.940 flat angles C4'-P-C4' energy: -49.756 flat angles P-C4'-P energy: -30.637 tors. eta vs tors. theta energy: -53.075 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: 9 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -561.393543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.393543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.393543 (E_RNA) where: Base-Base interactions energy: -368.480 where: short stacking energy: -187.093 Base-Backbone interact. energy: -0.775 local terms energy: -192.139373 where: bonds (distance) C4'-P energy: -38.240 bonds (distance) P-C4' energy: -46.057 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -32.299 tors. eta vs tors. theta energy: -43.198 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: 8 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -391.372875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.372875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.372875 (E_RNA) where: Base-Base interactions energy: -219.218 where: short stacking energy: -109.391 Base-Backbone interact. energy: 0.526 local terms energy: -172.681099 where: bonds (distance) C4'-P energy: -50.170 bonds (distance) P-C4' energy: -44.510 flat angles C4'-P-C4' energy: -35.756 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -16.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -318.798548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.798548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.798548 (E_RNA) where: Base-Base interactions energy: -149.183 where: short stacking energy: -100.409 Base-Backbone interact. energy: -0.591 local terms energy: -169.025393 where: bonds (distance) C4'-P energy: -40.792 bonds (distance) P-C4' energy: -50.797 flat angles C4'-P-C4' energy: -43.192 flat angles P-C4'-P energy: -35.408 tors. eta vs tors. theta energy: 1.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -284.178038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.178038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.178038 (E_RNA) where: Base-Base interactions energy: -126.473 where: short stacking energy: -76.280 Base-Backbone interact. energy: -0.292 local terms energy: -157.413226 where: bonds (distance) C4'-P energy: -48.748 bonds (distance) P-C4' energy: -34.270 flat angles C4'-P-C4' energy: -48.262 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -4.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -218.716229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.716229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.716229 (E_RNA) where: Base-Base interactions energy: -90.997 where: short stacking energy: -64.653 Base-Backbone interact. energy: 1.353 local terms energy: -129.071665 where: bonds (distance) C4'-P energy: -37.217 bonds (distance) P-C4' energy: -35.031 flat angles C4'-P-C4' energy: -38.095 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: 5.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -797.311531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.311531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.311531 (E_RNA) where: Base-Base interactions energy: -520.080 where: short stacking energy: -254.840 Base-Backbone interact. energy: -0.268 local terms energy: -276.962857 where: bonds (distance) C4'-P energy: -52.515 bonds (distance) P-C4' energy: -49.710 flat angles C4'-P-C4' energy: -59.023 flat angles P-C4'-P energy: -36.672 tors. eta vs tors. theta energy: -79.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -753.691606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.691606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.691606 (E_RNA) where: Base-Base interactions energy: -501.046 where: short stacking energy: -213.231 Base-Backbone interact. energy: -2.643 local terms energy: -250.002713 where: bonds (distance) C4'-P energy: -52.970 bonds (distance) P-C4' energy: -51.769 flat angles C4'-P-C4' energy: -47.933 flat angles P-C4'-P energy: -38.674 tors. eta vs tors. theta energy: -58.658 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: 477 Temperature: 1.000000 Total energy: -750.167343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.167343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.167343 (E_RNA) where: Base-Base interactions energy: -487.685 where: short stacking energy: -239.367 Base-Backbone interact. energy: -0.036 local terms energy: -262.446876 where: bonds (distance) C4'-P energy: -41.598 bonds (distance) P-C4' energy: -58.400 flat angles C4'-P-C4' energy: -51.855 flat angles P-C4'-P energy: -34.178 tors. eta vs tors. theta energy: -76.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -715.922103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.922103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.922103 (E_RNA) where: Base-Base interactions energy: -467.325 where: short stacking energy: -222.437 Base-Backbone interact. energy: -0.212 local terms energy: -248.384675 where: bonds (distance) C4'-P energy: -52.055 bonds (distance) P-C4' energy: -42.710 flat angles C4'-P-C4' energy: -50.035 flat angles P-C4'-P energy: -34.423 tors. eta vs tors. theta energy: -69.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -572.623884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.623884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.623884 (E_RNA) where: Base-Base interactions energy: -368.879 where: short stacking energy: -186.830 Base-Backbone interact. energy: -0.397 local terms energy: -203.347984 where: bonds (distance) C4'-P energy: -35.081 bonds (distance) P-C4' energy: -36.961 flat angles C4'-P-C4' energy: -49.609 flat angles P-C4'-P energy: -29.296 tors. eta vs tors. theta energy: -52.401 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: 9 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -568.779245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.779245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.779245 (E_RNA) where: Base-Base interactions energy: -374.898 where: short stacking energy: -152.908 Base-Backbone interact. energy: 3.069 local terms energy: -196.949892 where: bonds (distance) C4'-P energy: -40.180 bonds (distance) P-C4' energy: -41.694 flat angles C4'-P-C4' energy: -45.966 flat angles P-C4'-P energy: -31.304 tors. eta vs tors. theta energy: -37.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -431.635362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.635362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.635362 (E_RNA) where: Base-Base interactions energy: -233.024 where: short stacking energy: -138.952 Base-Backbone interact. energy: -0.809 local terms energy: -197.802730 where: bonds (distance) C4'-P energy: -41.069 bonds (distance) P-C4' energy: -42.244 flat angles C4'-P-C4' energy: -50.674 flat angles P-C4'-P energy: -33.914 tors. eta vs tors. theta energy: -29.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -337.351560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.351560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.351560 (E_RNA) where: Base-Base interactions energy: -178.776 where: short stacking energy: -87.806 Base-Backbone interact. energy: -0.102 local terms energy: -158.473464 where: bonds (distance) C4'-P energy: -39.965 bonds (distance) P-C4' energy: -48.954 flat angles C4'-P-C4' energy: -38.588 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -5.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -286.078069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.078069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.078069 (E_RNA) where: Base-Base interactions energy: -137.453 where: short stacking energy: -81.842 Base-Backbone interact. energy: -0.510 local terms energy: -148.115786 where: bonds (distance) C4'-P energy: -42.623 bonds (distance) P-C4' energy: -44.995 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -31.254 tors. eta vs tors. theta energy: -5.482 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: 6 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -201.619379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.619379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.619379 (E_RNA) where: Base-Base interactions energy: -73.385 where: short stacking energy: -62.239 Base-Backbone interact. energy: 1.279 local terms energy: -129.513494 where: bonds (distance) C4'-P energy: -34.304 bonds (distance) P-C4' energy: -37.334 flat angles C4'-P-C4' energy: -36.202 flat angles P-C4'-P energy: -29.673 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: 3 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -763.224571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.224571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.224571 (E_RNA) where: Base-Base interactions energy: -529.649 where: short stacking energy: -209.508 Base-Backbone interact. energy: -2.460 local terms energy: -231.115821 where: bonds (distance) C4'-P energy: -42.305 bonds (distance) P-C4' energy: -45.422 flat angles C4'-P-C4' energy: -54.191 flat angles P-C4'-P energy: -31.395 tors. eta vs tors. theta energy: -57.803 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: 7 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -795.396295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.396295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.396295 (E_RNA) where: Base-Base interactions energy: -525.594 where: short stacking energy: -260.222 Base-Backbone interact. energy: 0.176 local terms energy: -269.978119 where: bonds (distance) C4'-P energy: -49.360 bonds (distance) P-C4' energy: -52.342 flat angles C4'-P-C4' energy: -55.675 flat angles P-C4'-P energy: -30.716 tors. eta vs tors. theta energy: -81.885 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: 10 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -737.908782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.908782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.908782 (E_RNA) where: Base-Base interactions energy: -493.722 where: short stacking energy: -249.592 Base-Backbone interact. energy: -0.641 local terms energy: -243.545934 where: bonds (distance) C4'-P energy: -49.093 bonds (distance) P-C4' energy: -39.963 flat angles C4'-P-C4' energy: -52.911 flat angles P-C4'-P energy: -32.751 tors. eta vs tors. theta energy: -68.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -691.507763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.507763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.507763 (E_RNA) where: Base-Base interactions energy: -454.810 where: short stacking energy: -224.558 Base-Backbone interact. energy: 0.693 local terms energy: -237.391525 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -49.364 flat angles C4'-P-C4' energy: -60.840 flat angles P-C4'-P energy: -36.831 tors. eta vs tors. theta energy: -60.422 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: 9 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -598.725208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.725208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.725208 (E_RNA) where: Base-Base interactions energy: -389.624 where: short stacking energy: -171.761 Base-Backbone interact. energy: -0.798 local terms energy: -208.302947 where: bonds (distance) C4'-P energy: -45.519 bonds (distance) P-C4' energy: -39.474 flat angles C4'-P-C4' energy: -45.405 flat angles P-C4'-P energy: -32.083 tors. eta vs tors. theta energy: -45.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -589.959479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.959479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.959479 (E_RNA) where: Base-Base interactions energy: -373.964 where: short stacking energy: -181.720 Base-Backbone interact. energy: -0.895 local terms energy: -215.100679 where: bonds (distance) C4'-P energy: -37.150 bonds (distance) P-C4' energy: -50.331 flat angles C4'-P-C4' energy: -44.737 flat angles P-C4'-P energy: -29.568 tors. eta vs tors. theta energy: -53.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -451.247187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.247187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.247187 (E_RNA) where: Base-Base interactions energy: -268.735 where: short stacking energy: -150.840 Base-Backbone interact. energy: -0.236 local terms energy: -182.276418 where: bonds (distance) C4'-P energy: -30.472 bonds (distance) P-C4' energy: -54.033 flat angles C4'-P-C4' energy: -39.968 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -32.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -346.666965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.666965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.666965 (E_RNA) where: Base-Base interactions energy: -181.316 where: short stacking energy: -101.039 Base-Backbone interact. energy: 1.643 local terms energy: -166.993920 where: bonds (distance) C4'-P energy: -39.754 bonds (distance) P-C4' energy: -45.854 flat angles C4'-P-C4' energy: -40.743 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -14.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -330.835505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.835505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.835505 (E_RNA) where: Base-Base interactions energy: -160.646 where: short stacking energy: -91.361 Base-Backbone interact. energy: -0.813 local terms energy: -169.376335 where: bonds (distance) C4'-P energy: -49.358 bonds (distance) P-C4' energy: -35.536 flat angles C4'-P-C4' energy: -44.481 flat angles P-C4'-P energy: -28.137 tors. eta vs tors. theta energy: -11.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -243.869594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.869594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.869594 (E_RNA) where: Base-Base interactions energy: -97.607 where: short stacking energy: -77.354 Base-Backbone interact. energy: -1.288 local terms energy: -144.974354 where: bonds (distance) C4'-P energy: -44.908 bonds (distance) P-C4' energy: -45.831 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -4.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -778.013870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.013870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.013870 (E_RNA) where: Base-Base interactions energy: -531.403 where: short stacking energy: -209.014 Base-Backbone interact. energy: 0.220 local terms energy: -246.831518 where: bonds (distance) C4'-P energy: -54.143 bonds (distance) P-C4' energy: -53.563 flat angles C4'-P-C4' energy: -55.355 flat angles P-C4'-P energy: -30.922 tors. eta vs tors. theta energy: -52.849 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: 2, replica: 7 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -792.909456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.909456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.909456 (E_RNA) where: Base-Base interactions energy: -532.356 where: short stacking energy: -254.363 Base-Backbone interact. energy: 3.265 local terms energy: -263.818838 where: bonds (distance) C4'-P energy: -48.410 bonds (distance) P-C4' energy: -57.259 flat angles C4'-P-C4' energy: -52.976 flat angles P-C4'-P energy: -30.318 tors. eta vs tors. theta energy: -74.855 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: 10 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -737.886013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.886013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.886013 (E_RNA) where: Base-Base interactions energy: -475.339 where: short stacking energy: -243.135 Base-Backbone interact. energy: 0.265 local terms energy: -262.811956 where: bonds (distance) C4'-P energy: -45.948 bonds (distance) P-C4' energy: -43.839 flat angles C4'-P-C4' energy: -58.846 flat angles P-C4'-P energy: -41.217 tors. eta vs tors. theta energy: -72.963 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: 4, replica: 9 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -618.168005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.168005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.168005 (E_RNA) where: Base-Base interactions energy: -394.032 where: short stacking energy: -176.678 Base-Backbone interact. energy: 4.347 local terms energy: -228.482292 where: bonds (distance) C4'-P energy: -48.591 bonds (distance) P-C4' energy: -47.588 flat angles C4'-P-C4' energy: -48.797 flat angles P-C4'-P energy: -35.933 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -632.291838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.291838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.291838 (E_RNA) where: Base-Base interactions energy: -413.068 where: short stacking energy: -182.541 Base-Backbone interact. energy: -0.096 local terms energy: -219.128049 where: bonds (distance) C4'-P energy: -43.516 bonds (distance) P-C4' energy: -49.882 flat angles C4'-P-C4' energy: -45.618 flat angles P-C4'-P energy: -33.572 tors. eta vs tors. theta energy: -46.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -562.178747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.178747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.178747 (E_RNA) where: Base-Base interactions energy: -359.272 where: short stacking energy: -173.102 Base-Backbone interact. energy: -0.763 local terms energy: -202.143898 where: bonds (distance) C4'-P energy: -34.988 bonds (distance) P-C4' energy: -45.839 flat angles C4'-P-C4' energy: -45.113 flat angles P-C4'-P energy: -30.336 tors. eta vs tors. theta energy: -45.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -418.884071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.884071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.884071 (E_RNA) where: Base-Base interactions energy: -225.978 where: short stacking energy: -120.208 Base-Backbone interact. energy: -0.314 local terms energy: -192.591555 where: bonds (distance) C4'-P energy: -46.345 bonds (distance) P-C4' energy: -48.499 flat angles C4'-P-C4' energy: -42.666 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -28.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -321.543511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.543511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.543511 (E_RNA) where: Base-Base interactions energy: -180.109 where: short stacking energy: -108.515 Base-Backbone interact. energy: -0.479 local terms energy: -140.955457 where: bonds (distance) C4'-P energy: -43.245 bonds (distance) P-C4' energy: -43.701 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -7.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -340.281808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.281808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.281808 (E_RNA) where: Base-Base interactions energy: -177.614 where: short stacking energy: -98.554 Base-Backbone interact. energy: -0.465 local terms energy: -162.202879 where: bonds (distance) C4'-P energy: -44.809 bonds (distance) P-C4' energy: -46.904 flat angles C4'-P-C4' energy: -45.644 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -2.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -214.396249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.396249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.396249 (E_RNA) where: Base-Base interactions energy: -90.936 where: short stacking energy: -59.371 Base-Backbone interact. energy: 0.233 local terms energy: -123.692570 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -41.246 flat angles C4'-P-C4' energy: -38.883 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: 7.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -772.454074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.454074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.454074 (E_RNA) where: Base-Base interactions energy: -527.981 where: short stacking energy: -216.054 Base-Backbone interact. energy: -1.116 local terms energy: -243.357146 where: bonds (distance) C4'-P energy: -49.101 bonds (distance) P-C4' energy: -56.866 flat angles C4'-P-C4' energy: -51.302 flat angles P-C4'-P energy: -32.089 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: 7 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -770.565405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.565405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.565405 (E_RNA) where: Base-Base interactions energy: -520.707 where: short stacking energy: -241.045 Base-Backbone interact. energy: -0.479 local terms energy: -249.379599 where: bonds (distance) C4'-P energy: -37.649 bonds (distance) P-C4' energy: -55.242 flat angles C4'-P-C4' energy: -54.289 flat angles P-C4'-P energy: -32.716 tors. eta vs tors. theta energy: -69.484 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: 10 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -719.577456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.577456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.577456 (E_RNA) where: Base-Base interactions energy: -461.805 where: short stacking energy: -245.544 Base-Backbone interact. energy: -1.035 local terms energy: -256.737889 where: bonds (distance) C4'-P energy: -37.144 bonds (distance) P-C4' energy: -51.489 flat angles C4'-P-C4' energy: -54.452 flat angles P-C4'-P energy: -38.023 tors. eta vs tors. theta energy: -75.630 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: 480 Temperature: 1.050000 Total energy: -616.846538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.846538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.846538 (E_RNA) where: Base-Base interactions energy: -398.834 where: short stacking energy: -181.689 Base-Backbone interact. energy: -2.523 local terms energy: -215.488653 where: bonds (distance) C4'-P energy: -47.992 bonds (distance) P-C4' energy: -41.774 flat angles C4'-P-C4' energy: -51.536 flat angles P-C4'-P energy: -29.862 tors. eta vs tors. theta energy: -44.324 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: 5, replica: 1 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -624.713756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.713756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.713756 (E_RNA) where: Base-Base interactions energy: -403.843 where: short stacking energy: -175.729 Base-Backbone interact. energy: -0.748 local terms energy: -220.122882 where: bonds (distance) C4'-P energy: -50.062 bonds (distance) P-C4' energy: -51.459 flat angles C4'-P-C4' energy: -46.123 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -49.163 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: 6, replica: 4 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -543.388745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.388745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.388745 (E_RNA) where: Base-Base interactions energy: -341.141 where: short stacking energy: -173.202 Base-Backbone interact. energy: -2.351 local terms energy: -199.897383 where: bonds (distance) C4'-P energy: -37.342 bonds (distance) P-C4' energy: -51.674 flat angles C4'-P-C4' energy: -37.839 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -47.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -408.609577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.609577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.609577 (E_RNA) where: Base-Base interactions energy: -225.689 where: short stacking energy: -114.035 Base-Backbone interact. energy: -1.206 local terms energy: -181.714786 where: bonds (distance) C4'-P energy: -50.894 bonds (distance) P-C4' energy: -42.124 flat angles C4'-P-C4' energy: -39.712 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -24.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -307.822863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.822863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.822863 (E_RNA) where: Base-Base interactions energy: -147.255 where: short stacking energy: -82.576 Base-Backbone interact. energy: -1.722 local terms energy: -158.845803 where: bonds (distance) C4'-P energy: -41.597 bonds (distance) P-C4' energy: -50.158 flat angles C4'-P-C4' energy: -37.701 flat angles P-C4'-P energy: -31.334 tors. eta vs tors. theta energy: 1.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -296.397490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.397490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.397490 (E_RNA) where: Base-Base interactions energy: -148.855 where: short stacking energy: -70.129 Base-Backbone interact. energy: 2.706 local terms energy: -150.248430 where: bonds (distance) C4'-P energy: -45.194 bonds (distance) P-C4' energy: -41.769 flat angles C4'-P-C4' energy: -42.289 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: 4.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -241.639286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.639286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.639286 (E_RNA) where: Base-Base interactions energy: -110.309 where: short stacking energy: -65.828 Base-Backbone interact. energy: -0.012 local terms energy: -131.318589 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -44.034 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -2.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -783.675786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.675786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.675786 (E_RNA) where: Base-Base interactions energy: -538.954 where: short stacking energy: -241.628 Base-Backbone interact. energy: -0.170 local terms energy: -244.551111 where: bonds (distance) C4'-P energy: -50.576 bonds (distance) P-C4' energy: -43.736 flat angles C4'-P-C4' energy: -50.422 flat angles P-C4'-P energy: -34.145 tors. eta vs tors. theta energy: -65.671 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: 2, replica: 7 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -759.515578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.515578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.515578 (E_RNA) where: Base-Base interactions energy: -502.277 where: short stacking energy: -236.803 Base-Backbone interact. energy: -1.045 local terms energy: -256.193946 where: bonds (distance) C4'-P energy: -41.709 bonds (distance) P-C4' energy: -49.501 flat angles C4'-P-C4' energy: -49.859 flat angles P-C4'-P energy: -40.745 tors. eta vs tors. theta energy: -74.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -747.588547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.588547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.588547 (E_RNA) where: Base-Base interactions energy: -476.945 where: short stacking energy: -242.950 Base-Backbone interact. energy: -1.956 local terms energy: -268.687702 where: bonds (distance) C4'-P energy: -50.840 bonds (distance) P-C4' energy: -43.620 flat angles C4'-P-C4' energy: -55.163 flat angles P-C4'-P energy: -41.932 tors. eta vs tors. theta energy: -77.133 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: 4, replica: 1 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -636.791053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.791053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.791053 (E_RNA) where: Base-Base interactions energy: -412.923 where: short stacking energy: -184.486 Base-Backbone interact. energy: -0.812 local terms energy: -223.055789 where: bonds (distance) C4'-P energy: -41.029 bonds (distance) P-C4' energy: -48.303 flat angles C4'-P-C4' energy: -54.188 flat angles P-C4'-P energy: -28.796 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: 5, replica: 9 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -637.697093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.697093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.697093 (E_RNA) where: Base-Base interactions energy: -406.605 where: short stacking energy: -181.205 Base-Backbone interact. energy: -1.137 local terms energy: -229.955375 where: bonds (distance) C4'-P energy: -37.463 bonds (distance) P-C4' energy: -55.118 flat angles C4'-P-C4' energy: -51.689 flat angles P-C4'-P energy: -39.581 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: 6, replica: 4 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -573.697752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.697752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.697752 (E_RNA) where: Base-Base interactions energy: -362.335 where: short stacking energy: -157.594 Base-Backbone interact. energy: -1.741 local terms energy: -209.621997 where: bonds (distance) C4'-P energy: -45.477 bonds (distance) P-C4' energy: -52.157 flat angles C4'-P-C4' energy: -45.810 flat angles P-C4'-P energy: -29.906 tors. eta vs tors. theta energy: -36.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -422.669662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.669662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.669662 (E_RNA) where: Base-Base interactions energy: -233.603 where: short stacking energy: -141.817 Base-Backbone interact. energy: -2.503 local terms energy: -186.562965 where: bonds (distance) C4'-P energy: -48.309 bonds (distance) P-C4' energy: -43.208 flat angles C4'-P-C4' energy: -41.656 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -30.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -321.771127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.771127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.771127 (E_RNA) where: Base-Base interactions energy: -171.042 where: short stacking energy: -106.959 Base-Backbone interact. energy: 1.437 local terms energy: -152.166305 where: bonds (distance) C4'-P energy: -36.784 bonds (distance) P-C4' energy: -43.338 flat angles C4'-P-C4' energy: -39.729 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -12.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -306.347265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.347265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.347265 (E_RNA) where: Base-Base interactions energy: -154.617 where: short stacking energy: -75.415 Base-Backbone interact. energy: 0.534 local terms energy: -152.264811 where: bonds (distance) C4'-P energy: -43.584 bonds (distance) P-C4' energy: -46.137 flat angles C4'-P-C4' energy: -43.541 flat angles P-C4'-P energy: -9.461 tors. eta vs tors. theta energy: -9.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -216.327620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.327620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.327620 (E_RNA) where: Base-Base interactions energy: -74.076 where: short stacking energy: -67.300 Base-Backbone interact. energy: -0.608 local terms energy: -141.642966 where: bonds (distance) C4'-P energy: -35.864 bonds (distance) P-C4' energy: -49.109 flat angles C4'-P-C4' energy: -36.970 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: 1.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -771.496677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.496677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.496677 (E_RNA) where: Base-Base interactions energy: -523.268 where: short stacking energy: -236.917 Base-Backbone interact. energy: -0.249 local terms energy: -247.980196 where: bonds (distance) C4'-P energy: -56.501 bonds (distance) P-C4' energy: -45.110 flat angles C4'-P-C4' energy: -53.604 flat angles P-C4'-P energy: -34.167 tors. eta vs tors. theta energy: -58.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -787.801364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.801364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.801364 (E_RNA) where: Base-Base interactions energy: -527.136 where: short stacking energy: -247.576 Base-Backbone interact. energy: -0.466 local terms energy: -260.199774 where: bonds (distance) C4'-P energy: -44.352 bonds (distance) P-C4' energy: -57.498 flat angles C4'-P-C4' energy: -48.044 flat angles P-C4'-P energy: -37.610 tors. eta vs tors. theta energy: -72.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -748.777436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.777436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.777436 (E_RNA) where: Base-Base interactions energy: -483.294 where: short stacking energy: -259.486 Base-Backbone interact. energy: -0.196 local terms energy: -265.287557 where: bonds (distance) C4'-P energy: -40.115 bonds (distance) P-C4' energy: -53.348 flat angles C4'-P-C4' energy: -49.978 flat angles P-C4'-P energy: -39.733 tors. eta vs tors. theta energy: -82.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -656.031603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.031603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.031603 (E_RNA) where: Base-Base interactions energy: -423.433 where: short stacking energy: -181.922 Base-Backbone interact. energy: -0.622 local terms energy: -231.976486 where: bonds (distance) C4'-P energy: -44.603 bonds (distance) P-C4' energy: -51.006 flat angles C4'-P-C4' energy: -44.756 flat angles P-C4'-P energy: -41.096 tors. eta vs tors. theta energy: -50.515 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: 9 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -632.456630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.456630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.456630 (E_RNA) where: Base-Base interactions energy: -398.536 where: short stacking energy: -199.670 Base-Backbone interact. energy: -0.427 local terms energy: -233.494076 where: bonds (distance) C4'-P energy: -54.380 bonds (distance) P-C4' energy: -46.675 flat angles C4'-P-C4' energy: -48.809 flat angles P-C4'-P energy: -30.154 tors. eta vs tors. theta energy: -53.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -589.424969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.424969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.424969 (E_RNA) where: Base-Base interactions energy: -384.070 where: short stacking energy: -189.246 Base-Backbone interact. energy: -0.849 local terms energy: -204.505408 where: bonds (distance) C4'-P energy: -35.371 bonds (distance) P-C4' energy: -41.146 flat angles C4'-P-C4' energy: -46.143 flat angles P-C4'-P energy: -30.348 tors. eta vs tors. theta energy: -51.497 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: 8 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -401.821869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.821869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.821869 (E_RNA) where: Base-Base interactions energy: -230.345 where: short stacking energy: -130.582 Base-Backbone interact. energy: 0.734 local terms energy: -172.210072 where: bonds (distance) C4'-P energy: -40.835 bonds (distance) P-C4' energy: -44.010 flat angles C4'-P-C4' energy: -40.104 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -25.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -306.553707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.553707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.553707 (E_RNA) where: Base-Base interactions energy: -149.506 where: short stacking energy: -95.495 Base-Backbone interact. energy: 0.567 local terms energy: -157.614995 where: bonds (distance) C4'-P energy: -50.457 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -39.784 flat angles P-C4'-P energy: -27.665 tors. eta vs tors. theta energy: -9.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -269.648399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.648399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.648399 (E_RNA) where: Base-Base interactions energy: -136.443 where: short stacking energy: -81.457 Base-Backbone interact. energy: 2.183 local terms energy: -135.388589 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -44.523 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -9.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -241.863479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.863479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.863479 (E_RNA) where: Base-Base interactions energy: -95.510 where: short stacking energy: -73.786 Base-Backbone interact. energy: 0.443 local terms energy: -146.796408 where: bonds (distance) C4'-P energy: -39.406 bonds (distance) P-C4' energy: -34.343 flat angles C4'-P-C4' energy: -38.441 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -10.644 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: 3 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -770.120412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.120412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.120412 (E_RNA) where: Base-Base interactions energy: -538.414 where: short stacking energy: -237.003 Base-Backbone interact. energy: -2.233 local terms energy: -229.473659 where: bonds (distance) C4'-P energy: -47.020 bonds (distance) P-C4' energy: -44.360 flat angles C4'-P-C4' energy: -52.730 flat angles P-C4'-P energy: -33.332 tors. eta vs tors. theta energy: -52.032 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: 7 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -791.076021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.076021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.076021 (E_RNA) where: Base-Base interactions energy: -523.652 where: short stacking energy: -250.905 Base-Backbone interact. energy: -0.675 local terms energy: -266.748782 where: bonds (distance) C4'-P energy: -50.964 bonds (distance) P-C4' energy: -45.027 flat angles C4'-P-C4' energy: -56.145 flat angles P-C4'-P energy: -38.362 tors. eta vs tors. theta energy: -76.251 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: 10 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -724.331575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.331575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.331575 (E_RNA) where: Base-Base interactions energy: -474.847 where: short stacking energy: -228.499 Base-Backbone interact. energy: -0.691 local terms energy: -248.793621 where: bonds (distance) C4'-P energy: -42.957 bonds (distance) P-C4' energy: -51.416 flat angles C4'-P-C4' energy: -55.342 flat angles P-C4'-P energy: -30.785 tors. eta vs tors. theta energy: -68.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -665.289500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.289500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.289500 (E_RNA) where: Base-Base interactions energy: -449.357 where: short stacking energy: -199.372 Base-Backbone interact. energy: -1.460 local terms energy: -214.472084 where: bonds (distance) C4'-P energy: -43.951 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -53.377 flat angles P-C4'-P energy: -30.717 tors. eta vs tors. theta energy: -55.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -613.489865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.489865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.489865 (E_RNA) where: Base-Base interactions energy: -395.656 where: short stacking energy: -184.386 Base-Backbone interact. energy: -2.799 local terms energy: -215.034900 where: bonds (distance) C4'-P energy: -39.817 bonds (distance) P-C4' energy: -47.300 flat angles C4'-P-C4' energy: -45.589 flat angles P-C4'-P energy: -28.764 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: 6, replica: 4 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -622.945322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.945322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.945322 (E_RNA) where: Base-Base interactions energy: -398.960 where: short stacking energy: -185.194 Base-Backbone interact. energy: -1.328 local terms energy: -222.656928 where: bonds (distance) C4'-P energy: -44.385 bonds (distance) P-C4' energy: -50.166 flat angles C4'-P-C4' energy: -49.531 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -56.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -459.403961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.403961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.403961 (E_RNA) where: Base-Base interactions energy: -262.757 where: short stacking energy: -144.692 Base-Backbone interact. energy: 0.299 local terms energy: -196.946402 where: bonds (distance) C4'-P energy: -35.613 bonds (distance) P-C4' energy: -47.841 flat angles C4'-P-C4' energy: -49.705 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -39.858 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: 8, replica: 2 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -307.490144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.490144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.490144 (E_RNA) where: Base-Base interactions energy: -155.207 where: short stacking energy: -98.252 Base-Backbone interact. energy: 1.289 local terms energy: -153.572575 where: bonds (distance) C4'-P energy: -40.005 bonds (distance) P-C4' energy: -40.282 flat angles C4'-P-C4' energy: -39.850 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -8.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -308.780514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.780514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.780514 (E_RNA) where: Base-Base interactions energy: -155.773 where: short stacking energy: -85.251 Base-Backbone interact. energy: -0.418 local terms energy: -152.589907 where: bonds (distance) C4'-P energy: -36.566 bonds (distance) P-C4' energy: -42.553 flat angles C4'-P-C4' energy: -19.637 flat angles P-C4'-P energy: -31.831 tors. eta vs tors. theta energy: -22.003 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: 10, replica: 6 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -225.971168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.971168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.971168 (E_RNA) where: Base-Base interactions energy: -81.442 where: short stacking energy: -72.850 Base-Backbone interact. energy: 0.158 local terms energy: -144.687263 where: bonds (distance) C4'-P energy: -48.243 bonds (distance) P-C4' energy: -36.267 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -2.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -828.309161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.309161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.309161 (E_RNA) where: Base-Base interactions energy: -558.637 where: short stacking energy: -271.492 Base-Backbone interact. energy: -0.250 local terms energy: -269.422956 where: bonds (distance) C4'-P energy: -40.615 bonds (distance) P-C4' energy: -45.452 flat angles C4'-P-C4' energy: -58.684 flat angles P-C4'-P energy: -44.708 tors. eta vs tors. theta energy: -79.964 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: 3 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -753.119121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.119121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.119121 (E_RNA) where: Base-Base interactions energy: -527.413 where: short stacking energy: -222.619 Base-Backbone interact. energy: 1.285 local terms energy: -226.991642 where: bonds (distance) C4'-P energy: -42.725 bonds (distance) P-C4' energy: -45.300 flat angles C4'-P-C4' energy: -52.402 flat angles P-C4'-P energy: -31.255 tors. eta vs tors. theta energy: -55.310 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: 10 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -731.263233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.263233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.263233 (E_RNA) where: Base-Base interactions energy: -486.729 where: short stacking energy: -232.793 Base-Backbone interact. energy: -0.036 local terms energy: -244.498033 where: bonds (distance) C4'-P energy: -34.790 bonds (distance) P-C4' energy: -46.061 flat angles C4'-P-C4' energy: -55.650 flat angles P-C4'-P energy: -35.106 tors. eta vs tors. theta energy: -72.892 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: 4, replica: 1 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -642.491700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.491700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.491700 (E_RNA) where: Base-Base interactions energy: -437.423 where: short stacking energy: -176.920 Base-Backbone interact. energy: 0.693 local terms energy: -205.761875 where: bonds (distance) C4'-P energy: -40.506 bonds (distance) P-C4' energy: -47.610 flat angles C4'-P-C4' energy: -50.437 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -41.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -577.523391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.523391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.523391 (E_RNA) where: Base-Base interactions energy: -357.127 where: short stacking energy: -153.490 Base-Backbone interact. energy: 0.566 local terms energy: -220.962881 where: bonds (distance) C4'-P energy: -52.187 bonds (distance) P-C4' energy: -52.481 flat angles C4'-P-C4' energy: -45.376 flat angles P-C4'-P energy: -32.017 tors. eta vs tors. theta energy: -38.902 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: 4 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -570.988158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.988158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.988158 (E_RNA) where: Base-Base interactions energy: -359.970 where: short stacking energy: -173.739 Base-Backbone interact. energy: 0.305 local terms energy: -211.323167 where: bonds (distance) C4'-P energy: -43.070 bonds (distance) P-C4' energy: -45.641 flat angles C4'-P-C4' energy: -49.776 flat angles P-C4'-P energy: -29.391 tors. eta vs tors. theta energy: -43.446 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: 8 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -434.135099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.135099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.135099 (E_RNA) where: Base-Base interactions energy: -249.463 where: short stacking energy: -119.389 Base-Backbone interact. energy: -1.944 local terms energy: -182.728832 where: bonds (distance) C4'-P energy: -46.477 bonds (distance) P-C4' energy: -44.935 flat angles C4'-P-C4' energy: -35.280 flat angles P-C4'-P energy: -27.665 tors. eta vs tors. theta energy: -28.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -291.093672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.093672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.093672 (E_RNA) where: Base-Base interactions energy: -157.014 where: short stacking energy: -77.356 Base-Backbone interact. energy: 0.577 local terms energy: -134.656421 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -47.470 flat angles C4'-P-C4' energy: -39.531 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: -7.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -309.370086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.370086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.370086 (E_RNA) where: Base-Base interactions energy: -171.353 where: short stacking energy: -90.019 Base-Backbone interact. energy: -0.817 local terms energy: -137.199586 where: bonds (distance) C4'-P energy: -49.806 bonds (distance) P-C4' energy: -42.322 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -2.031 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: 484 Temperature: 1.350000 Total energy: -229.909412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.909412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.909412 (E_RNA) where: Base-Base interactions energy: -89.998 where: short stacking energy: -84.813 Base-Backbone interact. energy: 0.028 local terms energy: -139.939499 where: bonds (distance) C4'-P energy: -37.835 bonds (distance) P-C4' energy: -44.070 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -10.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -822.286500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.286500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.286500 (E_RNA) where: Base-Base interactions energy: -553.656 where: short stacking energy: -272.355 Base-Backbone interact. energy: -1.023 local terms energy: -267.607855 where: bonds (distance) C4'-P energy: -42.975 bonds (distance) P-C4' energy: -50.768 flat angles C4'-P-C4' energy: -54.012 flat angles P-C4'-P energy: -40.834 tors. eta vs tors. theta energy: -79.019 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: 3 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -746.305863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.305863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.305863 (E_RNA) where: Base-Base interactions energy: -508.486 where: short stacking energy: -218.368 Base-Backbone interact. energy: -0.767 local terms energy: -237.052611 where: bonds (distance) C4'-P energy: -48.920 bonds (distance) P-C4' energy: -52.594 flat angles C4'-P-C4' energy: -50.187 flat angles P-C4'-P energy: -28.700 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: 10 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -743.068617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.068617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.068617 (E_RNA) where: Base-Base interactions energy: -490.063 where: short stacking energy: -235.960 Base-Backbone interact. energy: -0.530 local terms energy: -252.474952 where: bonds (distance) C4'-P energy: -48.805 bonds (distance) P-C4' energy: -45.993 flat angles C4'-P-C4' energy: -56.994 flat angles P-C4'-P energy: -33.910 tors. eta vs tors. theta energy: -66.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -638.778680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.778680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.778680 (E_RNA) where: Base-Base interactions energy: -426.704 where: short stacking energy: -179.480 Base-Backbone interact. energy: 0.018 local terms energy: -212.092805 where: bonds (distance) C4'-P energy: -43.204 bonds (distance) P-C4' energy: -49.965 flat angles C4'-P-C4' energy: -44.395 flat angles P-C4'-P energy: -26.493 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: 5, replica: 9 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -600.700777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.700777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.700777 (E_RNA) where: Base-Base interactions energy: -373.036 where: short stacking energy: -168.825 Base-Backbone interact. energy: -1.376 local terms energy: -226.288642 where: bonds (distance) C4'-P energy: -54.497 bonds (distance) P-C4' energy: -48.932 flat angles C4'-P-C4' energy: -47.881 flat angles P-C4'-P energy: -27.674 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: 6, replica: 4 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -553.953853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.953853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.953853 (E_RNA) where: Base-Base interactions energy: -329.785 where: short stacking energy: -165.431 Base-Backbone interact. energy: -1.103 local terms energy: -223.065038 where: bonds (distance) C4'-P energy: -40.590 bonds (distance) P-C4' energy: -50.464 flat angles C4'-P-C4' energy: -46.229 flat angles P-C4'-P energy: -37.993 tors. eta vs tors. theta energy: -47.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -425.487626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.487626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.487626 (E_RNA) where: Base-Base interactions energy: -235.290 where: short stacking energy: -125.097 Base-Backbone interact. energy: -0.025 local terms energy: -190.172280 where: bonds (distance) C4'-P energy: -44.117 bonds (distance) P-C4' energy: -48.313 flat angles C4'-P-C4' energy: -41.722 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -34.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -385.559581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.559581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.559581 (E_RNA) where: Base-Base interactions energy: -227.970 where: short stacking energy: -123.705 Base-Backbone interact. energy: 0.311 local terms energy: -157.900324 where: bonds (distance) C4'-P energy: -36.753 bonds (distance) P-C4' energy: -52.092 flat angles C4'-P-C4' energy: -34.705 flat angles P-C4'-P energy: -27.937 tors. eta vs tors. theta energy: -6.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -293.756425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.756425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.756425 (E_RNA) where: Base-Base interactions energy: -132.916 where: short stacking energy: -84.083 Base-Backbone interact. energy: -0.899 local terms energy: -159.941808 where: bonds (distance) C4'-P energy: -33.929 bonds (distance) P-C4' energy: -50.560 flat angles C4'-P-C4' energy: -37.270 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -13.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -222.540973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.540973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.540973 (E_RNA) where: Base-Base interactions energy: -89.208 where: short stacking energy: -66.857 Base-Backbone interact. energy: 0.396 local terms energy: -133.728436 where: bonds (distance) C4'-P energy: -47.819 bonds (distance) P-C4' energy: -32.594 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: 0.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -810.998821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.998821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.998821 (E_RNA) where: Base-Base interactions energy: -540.382 where: short stacking energy: -260.174 Base-Backbone interact. energy: -0.724 local terms energy: -269.892935 where: bonds (distance) C4'-P energy: -51.487 bonds (distance) P-C4' energy: -54.230 flat angles C4'-P-C4' energy: -51.142 flat angles P-C4'-P energy: -39.389 tors. eta vs tors. theta energy: -73.644 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: 2, replica: 3 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -744.424359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.424359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.424359 (E_RNA) where: Base-Base interactions energy: -518.718 where: short stacking energy: -214.579 Base-Backbone interact. energy: -0.958 local terms energy: -224.748158 where: bonds (distance) C4'-P energy: -42.665 bonds (distance) P-C4' energy: -50.801 flat angles C4'-P-C4' energy: -42.576 flat angles P-C4'-P energy: -31.060 tors. eta vs tors. theta energy: -57.646 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: 3, replica: 10 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -732.641136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.641136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.641136 (E_RNA) where: Base-Base interactions energy: -480.977 where: short stacking energy: -236.310 Base-Backbone interact. energy: -0.694 local terms energy: -250.970038 where: bonds (distance) C4'-P energy: -44.862 bonds (distance) P-C4' energy: -49.362 flat angles C4'-P-C4' energy: -47.847 flat angles P-C4'-P energy: -38.892 tors. eta vs tors. theta energy: -70.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -659.311514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.311514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.311514 (E_RNA) where: Base-Base interactions energy: -426.392 where: short stacking energy: -200.126 Base-Backbone interact. energy: -0.996 local terms energy: -231.923640 where: bonds (distance) C4'-P energy: -49.516 bonds (distance) P-C4' energy: -49.178 flat angles C4'-P-C4' energy: -50.924 flat angles P-C4'-P energy: -29.387 tors. eta vs tors. theta energy: -52.919 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: 9 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -590.304277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.304277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.304277 (E_RNA) where: Base-Base interactions energy: -384.141 where: short stacking energy: -174.192 Base-Backbone interact. energy: 0.895 local terms energy: -207.058291 where: bonds (distance) C4'-P energy: -34.373 bonds (distance) P-C4' energy: -44.066 flat angles C4'-P-C4' energy: -45.949 flat angles P-C4'-P energy: -30.718 tors. eta vs tors. theta energy: -51.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -548.328744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.328744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.328744 (E_RNA) where: Base-Base interactions energy: -332.531 where: short stacking energy: -162.301 Base-Backbone interact. energy: -0.274 local terms energy: -215.524516 where: bonds (distance) C4'-P energy: -36.083 bonds (distance) P-C4' energy: -43.156 flat angles C4'-P-C4' energy: -54.376 flat angles P-C4'-P energy: -30.821 tors. eta vs tors. theta energy: -51.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -429.136825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.136825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.136825 (E_RNA) where: Base-Base interactions energy: -234.288 where: short stacking energy: -138.832 Base-Backbone interact. energy: 0.090 local terms energy: -194.939011 where: bonds (distance) C4'-P energy: -39.297 bonds (distance) P-C4' energy: -50.029 flat angles C4'-P-C4' energy: -46.325 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -33.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -369.513106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.513106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.513106 (E_RNA) where: Base-Base interactions energy: -206.874 where: short stacking energy: -97.493 Base-Backbone interact. energy: 0.235 local terms energy: -162.874630 where: bonds (distance) C4'-P energy: -42.222 bonds (distance) P-C4' energy: -44.021 flat angles C4'-P-C4' energy: -37.597 flat angles P-C4'-P energy: -27.786 tors. eta vs tors. theta energy: -11.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -286.496316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.496316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.496316 (E_RNA) where: Base-Base interactions energy: -139.424 where: short stacking energy: -87.742 Base-Backbone interact. energy: 4.122 local terms energy: -151.193930 where: bonds (distance) C4'-P energy: -47.851 bonds (distance) P-C4' energy: -40.371 flat angles C4'-P-C4' energy: -34.882 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -1.428 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: 6 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -227.125681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.125681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.125681 (E_RNA) where: Base-Base interactions energy: -73.493 where: short stacking energy: -61.788 Base-Backbone interact. energy: -0.753 local terms energy: -152.879467 where: bonds (distance) C4'-P energy: -51.734 bonds (distance) P-C4' energy: -40.685 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -3.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -813.462648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.462648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.462648 (E_RNA) where: Base-Base interactions energy: -540.647 where: short stacking energy: -260.474 Base-Backbone interact. energy: -0.276 local terms energy: -272.539590 where: bonds (distance) C4'-P energy: -48.214 bonds (distance) P-C4' energy: -46.456 flat angles C4'-P-C4' energy: -56.873 flat angles P-C4'-P energy: -41.188 tors. eta vs tors. theta energy: -79.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -740.224822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.224822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.224822 (E_RNA) where: Base-Base interactions energy: -517.140 where: short stacking energy: -212.549 Base-Backbone interact. energy: -0.538 local terms energy: -222.546503 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -39.366 flat angles C4'-P-C4' energy: -50.983 flat angles P-C4'-P energy: -34.400 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: 10 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -740.806332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.806332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.806332 (E_RNA) where: Base-Base interactions energy: -494.948 where: short stacking energy: -254.342 Base-Backbone interact. energy: -0.547 local terms energy: -245.311039 where: bonds (distance) C4'-P energy: -43.552 bonds (distance) P-C4' energy: -45.994 flat angles C4'-P-C4' energy: -49.715 flat angles P-C4'-P energy: -32.406 tors. eta vs tors. theta energy: -73.644 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: 4, replica: 1 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -637.059863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.059863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.059863 (E_RNA) where: Base-Base interactions energy: -419.167 where: short stacking energy: -187.104 Base-Backbone interact. energy: -0.833 local terms energy: -217.059600 where: bonds (distance) C4'-P energy: -42.947 bonds (distance) P-C4' energy: -42.780 flat angles C4'-P-C4' energy: -56.015 flat angles P-C4'-P energy: -27.622 tors. eta vs tors. theta energy: -47.695 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: 9 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -601.458886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.458886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.458886 (E_RNA) where: Base-Base interactions energy: -386.123 where: short stacking energy: -189.807 Base-Backbone interact. energy: -0.950 local terms energy: -214.386435 where: bonds (distance) C4'-P energy: -38.597 bonds (distance) P-C4' energy: -45.376 flat angles C4'-P-C4' energy: -52.170 flat angles P-C4'-P energy: -34.469 tors. eta vs tors. theta energy: -43.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -581.640259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.640259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.640259 (E_RNA) where: Base-Base interactions energy: -366.848 where: short stacking energy: -185.644 Base-Backbone interact. energy: -0.098 local terms energy: -214.694061 where: bonds (distance) C4'-P energy: -39.739 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -49.977 flat angles P-C4'-P energy: -28.257 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -433.683911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.683911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.683911 (E_RNA) where: Base-Base interactions energy: -252.755 where: short stacking energy: -133.461 Base-Backbone interact. energy: -0.653 local terms energy: -180.276572 where: bonds (distance) C4'-P energy: -36.315 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -43.654 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: -25.983 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: 5 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -359.660496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.660496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.660496 (E_RNA) where: Base-Base interactions energy: -198.664 where: short stacking energy: -116.721 Base-Backbone interact. energy: -0.011 local terms energy: -160.984877 where: bonds (distance) C4'-P energy: -38.553 bonds (distance) P-C4' energy: -43.800 flat angles C4'-P-C4' energy: -36.380 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -16.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -298.403900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.403900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.403900 (E_RNA) where: Base-Base interactions energy: -127.018 where: short stacking energy: -75.600 Base-Backbone interact. energy: 4.890 local terms energy: -176.275944 where: bonds (distance) C4'-P energy: -47.138 bonds (distance) P-C4' energy: -45.199 flat angles C4'-P-C4' energy: -40.929 flat angles P-C4'-P energy: -27.278 tors. eta vs tors. theta energy: -15.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -202.555736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.555736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.555736 (E_RNA) where: Base-Base interactions energy: -66.526 where: short stacking energy: -57.848 Base-Backbone interact. energy: 2.064 local terms energy: -138.093009 where: bonds (distance) C4'-P energy: -34.885 bonds (distance) P-C4' energy: -53.934 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: 4.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -817.961503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.961503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.961503 (E_RNA) where: Base-Base interactions energy: -544.308 where: short stacking energy: -271.807 Base-Backbone interact. energy: -0.033 local terms energy: -273.620355 where: bonds (distance) C4'-P energy: -47.054 bonds (distance) P-C4' energy: -47.777 flat angles C4'-P-C4' energy: -56.199 flat angles P-C4'-P energy: -38.735 tors. eta vs tors. theta energy: -83.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -757.468116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.468116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.468116 (E_RNA) where: Base-Base interactions energy: -507.562 where: short stacking energy: -204.725 Base-Backbone interact. energy: -2.033 local terms energy: -247.872992 where: bonds (distance) C4'-P energy: -46.079 bonds (distance) P-C4' energy: -53.592 flat angles C4'-P-C4' energy: -56.205 flat angles P-C4'-P energy: -34.720 tors. eta vs tors. theta energy: -57.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -719.476156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.476156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.476156 (E_RNA) where: Base-Base interactions energy: -459.553 where: short stacking energy: -218.325 Base-Backbone interact. energy: 0.893 local terms energy: -260.816687 where: bonds (distance) C4'-P energy: -51.561 bonds (distance) P-C4' energy: -50.296 flat angles C4'-P-C4' energy: -57.734 flat angles P-C4'-P energy: -34.354 tors. eta vs tors. theta energy: -66.872 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: 4, replica: 1 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -663.553912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.553912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.553912 (E_RNA) where: Base-Base interactions energy: -448.796 where: short stacking energy: -200.571 Base-Backbone interact. energy: -0.649 local terms energy: -214.108770 where: bonds (distance) C4'-P energy: -43.972 bonds (distance) P-C4' energy: -41.009 flat angles C4'-P-C4' energy: -46.212 flat angles P-C4'-P energy: -30.409 tors. eta vs tors. theta energy: -52.507 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: 488 Temperature: 1.100000 Total energy: -584.765526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.765526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.765526 (E_RNA) where: Base-Base interactions energy: -371.388 where: short stacking energy: -173.674 Base-Backbone interact. energy: -0.796 local terms energy: -212.581278 where: bonds (distance) C4'-P energy: -36.075 bonds (distance) P-C4' energy: -52.479 flat angles C4'-P-C4' energy: -46.379 flat angles P-C4'-P energy: -29.051 tors. eta vs tors. theta energy: -48.597 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: 9 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -579.398562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.398562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.398562 (E_RNA) where: Base-Base interactions energy: -374.329 where: short stacking energy: -180.452 Base-Backbone interact. energy: -0.635 local terms energy: -204.434082 where: bonds (distance) C4'-P energy: -42.407 bonds (distance) P-C4' energy: -38.164 flat angles C4'-P-C4' energy: -47.324 flat angles P-C4'-P energy: -32.591 tors. eta vs tors. theta energy: -43.947 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: 7, replica: 8 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -441.340102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.340102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.340102 (E_RNA) where: Base-Base interactions energy: -274.087 where: short stacking energy: -144.778 Base-Backbone interact. energy: -0.148 local terms energy: -167.104323 where: bonds (distance) C4'-P energy: -45.729 bonds (distance) P-C4' energy: -40.156 flat angles C4'-P-C4' energy: -40.662 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -26.878 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: 5 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -384.919953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.919953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.919953 (E_RNA) where: Base-Base interactions energy: -210.534 where: short stacking energy: -110.890 Base-Backbone interact. energy: -0.555 local terms energy: -173.830814 where: bonds (distance) C4'-P energy: -42.385 bonds (distance) P-C4' energy: -38.989 flat angles C4'-P-C4' energy: -37.144 flat angles P-C4'-P energy: -34.411 tors. eta vs tors. theta energy: -20.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -296.201991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.201991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.201991 (E_RNA) where: Base-Base interactions energy: -163.512 where: short stacking energy: -102.179 Base-Backbone interact. energy: -0.040 local terms energy: -132.650193 where: bonds (distance) C4'-P energy: -34.347 bonds (distance) P-C4' energy: -39.183 flat angles C4'-P-C4' energy: -43.671 flat angles P-C4'-P energy: -15.719 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: 10, replica: 6 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -198.308092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.308092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.308092 (E_RNA) where: Base-Base interactions energy: -68.458 where: short stacking energy: -46.003 Base-Backbone interact. energy: -0.537 local terms energy: -129.312441 where: bonds (distance) C4'-P energy: -46.062 bonds (distance) P-C4' energy: -43.201 flat angles C4'-P-C4' energy: -38.512 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: 17.302 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: 7 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -840.213623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.213623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.213623 (E_RNA) where: Base-Base interactions energy: -555.809 where: short stacking energy: -282.951 Base-Backbone interact. energy: -0.717 local terms energy: -283.687380 where: bonds (distance) C4'-P energy: -50.599 bonds (distance) P-C4' energy: -55.326 flat angles C4'-P-C4' energy: -55.897 flat angles P-C4'-P energy: -37.235 tors. eta vs tors. theta energy: -84.630 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: 10 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -741.700365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.700365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.700365 (E_RNA) where: Base-Base interactions energy: -492.858 where: short stacking energy: -226.291 Base-Backbone interact. energy: -0.663 local terms energy: -248.179119 where: bonds (distance) C4'-P energy: -50.232 bonds (distance) P-C4' energy: -48.514 flat angles C4'-P-C4' energy: -52.392 flat angles P-C4'-P energy: -32.340 tors. eta vs tors. theta energy: -64.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -733.871850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.871850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.871850 (E_RNA) where: Base-Base interactions energy: -513.499 where: short stacking energy: -213.530 Base-Backbone interact. energy: -0.260 local terms energy: -220.113252 where: bonds (distance) C4'-P energy: -46.923 bonds (distance) P-C4' energy: -44.650 flat angles C4'-P-C4' energy: -47.038 flat angles P-C4'-P energy: -31.044 tors. eta vs tors. theta energy: -50.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -694.327461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.327461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.327461 (E_RNA) where: Base-Base interactions energy: -454.882 where: short stacking energy: -197.029 Base-Backbone interact. energy: -0.585 local terms energy: -238.860409 where: bonds (distance) C4'-P energy: -53.361 bonds (distance) P-C4' energy: -42.891 flat angles C4'-P-C4' energy: -51.010 flat angles P-C4'-P energy: -31.230 tors. eta vs tors. theta energy: -60.369 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: 4 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -591.427365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.427365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.427365 (E_RNA) where: Base-Base interactions energy: -368.680 where: short stacking energy: -190.823 Base-Backbone interact. energy: -0.363 local terms energy: -222.384881 where: bonds (distance) C4'-P energy: -45.133 bonds (distance) P-C4' energy: -49.117 flat angles C4'-P-C4' energy: -50.059 flat angles P-C4'-P energy: -30.091 tors. eta vs tors. theta energy: -47.986 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: 6, replica: 9 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -574.073826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.073826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.073826 (E_RNA) where: Base-Base interactions energy: -380.476 where: short stacking energy: -182.830 Base-Backbone interact. energy: -0.603 local terms energy: -192.995304 where: bonds (distance) C4'-P energy: -32.674 bonds (distance) P-C4' energy: -45.001 flat angles C4'-P-C4' energy: -46.108 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -44.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -419.649265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.649265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.649265 (E_RNA) where: Base-Base interactions energy: -227.142 where: short stacking energy: -126.033 Base-Backbone interact. energy: 0.012 local terms energy: -192.519354 where: bonds (distance) C4'-P energy: -45.825 bonds (distance) P-C4' energy: -43.443 flat angles C4'-P-C4' energy: -45.583 flat angles P-C4'-P energy: -30.954 tors. eta vs tors. theta energy: -26.714 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: 8, replica: 5 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -382.828319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.828319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.828319 (E_RNA) where: Base-Base interactions energy: -223.357 where: short stacking energy: -130.997 Base-Backbone interact. energy: 5.093 local terms energy: -164.563629 where: bonds (distance) C4'-P energy: -45.438 bonds (distance) P-C4' energy: -40.151 flat angles C4'-P-C4' energy: -41.709 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -17.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -282.067175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.067175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.067175 (E_RNA) where: Base-Base interactions energy: -128.729 where: short stacking energy: -61.452 Base-Backbone interact. energy: -1.243 local terms energy: -152.094938 where: bonds (distance) C4'-P energy: -41.569 bonds (distance) P-C4' energy: -46.760 flat angles C4'-P-C4' energy: -40.651 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: 1.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -281.493445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.493445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.493445 (E_RNA) where: Base-Base interactions energy: -132.831 where: short stacking energy: -78.771 Base-Backbone interact. energy: -0.859 local terms energy: -147.803670 where: bonds (distance) C4'-P energy: -40.833 bonds (distance) P-C4' energy: -38.048 flat angles C4'-P-C4' energy: -39.968 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -3.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -813.875469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.875469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.875469 (E_RNA) where: Base-Base interactions energy: -538.351 where: short stacking energy: -274.487 Base-Backbone interact. energy: -0.721 local terms energy: -274.804243 where: bonds (distance) C4'-P energy: -43.516 bonds (distance) P-C4' energy: -50.262 flat angles C4'-P-C4' energy: -58.023 flat angles P-C4'-P energy: -38.487 tors. eta vs tors. theta energy: -84.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -747.713184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.713184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.713184 (E_RNA) where: Base-Base interactions energy: -493.600 where: short stacking energy: -228.685 Base-Backbone interact. energy: -1.038 local terms energy: -253.075135 where: bonds (distance) C4'-P energy: -41.791 bonds (distance) P-C4' energy: -55.134 flat angles C4'-P-C4' energy: -53.374 flat angles P-C4'-P energy: -33.367 tors. eta vs tors. theta energy: -69.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -703.607394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.607394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.607394 (E_RNA) where: Base-Base interactions energy: -477.249 where: short stacking energy: -196.860 Base-Backbone interact. energy: -2.376 local terms energy: -223.982851 where: bonds (distance) C4'-P energy: -50.762 bonds (distance) P-C4' energy: -41.988 flat angles C4'-P-C4' energy: -49.737 flat angles P-C4'-P energy: -30.213 tors. eta vs tors. theta energy: -51.282 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: 1 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -684.059916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.059916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.059916 (E_RNA) where: Base-Base interactions energy: -447.814 where: short stacking energy: -213.814 Base-Backbone interact. energy: -0.794 local terms energy: -235.451888 where: bonds (distance) C4'-P energy: -50.455 bonds (distance) P-C4' energy: -40.681 flat angles C4'-P-C4' energy: -50.055 flat angles P-C4'-P energy: -35.769 tors. eta vs tors. theta energy: -58.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -619.243942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.243942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.243942 (E_RNA) where: Base-Base interactions energy: -396.191 where: short stacking energy: -191.754 Base-Backbone interact. energy: 1.805 local terms energy: -224.858077 where: bonds (distance) C4'-P energy: -49.402 bonds (distance) P-C4' energy: -45.538 flat angles C4'-P-C4' energy: -43.951 flat angles P-C4'-P energy: -34.495 tors. eta vs tors. theta energy: -51.471 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: 9 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -538.823740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.823740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.823740 (E_RNA) where: Base-Base interactions energy: -345.183 where: short stacking energy: -145.010 Base-Backbone interact. energy: -3.189 local terms energy: -190.452491 where: bonds (distance) C4'-P energy: -37.366 bonds (distance) P-C4' energy: -41.274 flat angles C4'-P-C4' energy: -41.018 flat angles P-C4'-P energy: -28.751 tors. eta vs tors. theta energy: -42.043 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: 8 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -438.416144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.416144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.416144 (E_RNA) where: Base-Base interactions energy: -257.165 where: short stacking energy: -142.655 Base-Backbone interact. energy: -0.974 local terms energy: -180.277192 where: bonds (distance) C4'-P energy: -41.175 bonds (distance) P-C4' energy: -52.597 flat angles C4'-P-C4' energy: -44.748 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -22.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -377.164846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.164846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.164846 (E_RNA) where: Base-Base interactions energy: -194.096 where: short stacking energy: -110.028 Base-Backbone interact. energy: 2.627 local terms energy: -185.695754 where: bonds (distance) C4'-P energy: -51.145 bonds (distance) P-C4' energy: -44.435 flat angles C4'-P-C4' energy: -43.500 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -25.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -320.879446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.879446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.879446 (E_RNA) where: Base-Base interactions energy: -152.448 where: short stacking energy: -87.819 Base-Backbone interact. energy: 1.040 local terms energy: -169.470817 where: bonds (distance) C4'-P energy: -41.525 bonds (distance) P-C4' energy: -51.339 flat angles C4'-P-C4' energy: -45.950 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -11.071 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: 10, replica: 2 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -267.578972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.578972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.578972 (E_RNA) where: Base-Base interactions energy: -120.358 where: short stacking energy: -68.958 Base-Backbone interact. energy: -0.532 local terms energy: -146.689239 where: bonds (distance) C4'-P energy: -46.493 bonds (distance) P-C4' energy: -41.883 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -2.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -816.494989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.494989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.494989 (E_RNA) where: Base-Base interactions energy: -552.432 where: short stacking energy: -279.094 Base-Backbone interact. energy: -0.423 local terms energy: -263.639651 where: bonds (distance) C4'-P energy: -48.445 bonds (distance) P-C4' energy: -42.068 flat angles C4'-P-C4' energy: -57.231 flat angles P-C4'-P energy: -35.832 tors. eta vs tors. theta energy: -80.064 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: 10 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -764.676594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.676594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.676594 (E_RNA) where: Base-Base interactions energy: -509.213 where: short stacking energy: -248.399 Base-Backbone interact. energy: -0.089 local terms energy: -255.374571 where: bonds (distance) C4'-P energy: -49.753 bonds (distance) P-C4' energy: -45.509 flat angles C4'-P-C4' energy: -54.443 flat angles P-C4'-P energy: -33.874 tors. eta vs tors. theta energy: -71.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -711.001365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.001365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.001365 (E_RNA) where: Base-Base interactions energy: -465.183 where: short stacking energy: -191.208 Base-Backbone interact. energy: -1.198 local terms energy: -244.620069 where: bonds (distance) C4'-P energy: -51.256 bonds (distance) P-C4' energy: -54.929 flat angles C4'-P-C4' energy: -56.601 flat angles P-C4'-P energy: -33.238 tors. eta vs tors. theta energy: -48.596 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: 1 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -685.919743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.919743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.919743 (E_RNA) where: Base-Base interactions energy: -455.614 where: short stacking energy: -186.802 Base-Backbone interact. energy: 0.322 local terms energy: -230.627965 where: bonds (distance) C4'-P energy: -39.879 bonds (distance) P-C4' energy: -57.416 flat angles C4'-P-C4' energy: -49.799 flat angles P-C4'-P energy: -35.893 tors. eta vs tors. theta energy: -47.640 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: 5, replica: 4 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -619.066888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.066888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.066888 (E_RNA) where: Base-Base interactions energy: -399.543 where: short stacking energy: -186.478 Base-Backbone interact. energy: 3.422 local terms energy: -222.946010 where: bonds (distance) C4'-P energy: -38.260 bonds (distance) P-C4' energy: -49.618 flat angles C4'-P-C4' energy: -51.412 flat angles P-C4'-P energy: -30.904 tors. eta vs tors. theta energy: -52.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -522.340391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.340391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.340391 (E_RNA) where: Base-Base interactions energy: -330.690 where: short stacking energy: -145.324 Base-Backbone interact. energy: 2.181 local terms energy: -193.831491 where: bonds (distance) C4'-P energy: -42.369 bonds (distance) P-C4' energy: -47.794 flat angles C4'-P-C4' energy: -45.910 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -31.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -441.969521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.969521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.969521 (E_RNA) where: Base-Base interactions energy: -260.113 where: short stacking energy: -129.770 Base-Backbone interact. energy: -0.800 local terms energy: -181.055694 where: bonds (distance) C4'-P energy: -46.184 bonds (distance) P-C4' energy: -41.341 flat angles C4'-P-C4' energy: -41.336 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -27.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -327.210793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.210793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.210793 (E_RNA) where: Base-Base interactions energy: -166.620 where: short stacking energy: -99.290 Base-Backbone interact. energy: 0.681 local terms energy: -161.272591 where: bonds (distance) C4'-P energy: -34.954 bonds (distance) P-C4' energy: -50.750 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -22.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -341.674158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.674158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.674158 (E_RNA) where: Base-Base interactions energy: -183.649 where: short stacking energy: -98.855 Base-Backbone interact. energy: 3.195 local terms energy: -161.219612 where: bonds (distance) C4'-P energy: -39.390 bonds (distance) P-C4' energy: -50.738 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -28.428 tors. eta vs tors. theta energy: -13.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -301.518443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.518443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.518443 (E_RNA) where: Base-Base interactions energy: -154.282 where: short stacking energy: -80.784 Base-Backbone interact. energy: -2.199 local terms energy: -145.037470 where: bonds (distance) C4'-P energy: -32.462 bonds (distance) P-C4' energy: -41.689 flat angles C4'-P-C4' energy: -44.179 flat angles P-C4'-P energy: -27.663 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: 1, replica: 7 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -806.228319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.228319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.228319 (E_RNA) where: Base-Base interactions energy: -533.574 where: short stacking energy: -264.650 Base-Backbone interact. energy: -0.123 local terms energy: -272.530615 where: bonds (distance) C4'-P energy: -47.114 bonds (distance) P-C4' energy: -54.241 flat angles C4'-P-C4' energy: -53.934 flat angles P-C4'-P energy: -38.157 tors. eta vs tors. theta energy: -79.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -754.089485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.089485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.089485 (E_RNA) where: Base-Base interactions energy: -496.250 where: short stacking energy: -237.053 Base-Backbone interact. energy: -0.298 local terms energy: -257.541164 where: bonds (distance) C4'-P energy: -51.299 bonds (distance) P-C4' energy: -44.995 flat angles C4'-P-C4' energy: -55.212 flat angles P-C4'-P energy: -35.299 tors. eta vs tors. theta energy: -70.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -715.919990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.919990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.919990 (E_RNA) where: Base-Base interactions energy: -473.188 where: short stacking energy: -217.674 Base-Backbone interact. energy: -0.839 local terms energy: -241.892923 where: bonds (distance) C4'-P energy: -39.806 bonds (distance) P-C4' energy: -55.955 flat angles C4'-P-C4' energy: -54.179 flat angles P-C4'-P energy: -28.700 tors. eta vs tors. theta energy: -63.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -681.253422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.253422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.253422 (E_RNA) where: Base-Base interactions energy: -445.991 where: short stacking energy: -198.012 Base-Backbone interact. energy: -0.982 local terms energy: -234.280989 where: bonds (distance) C4'-P energy: -46.092 bonds (distance) P-C4' energy: -48.708 flat angles C4'-P-C4' energy: -44.128 flat angles P-C4'-P energy: -35.419 tors. eta vs tors. theta energy: -59.934 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: 492 Temperature: 1.100000 Total energy: -622.077600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.077600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.077600 (E_RNA) where: Base-Base interactions energy: -398.250 where: short stacking energy: -205.849 Base-Backbone interact. energy: 0.214 local terms energy: -224.041537 where: bonds (distance) C4'-P energy: -47.955 bonds (distance) P-C4' energy: -39.594 flat angles C4'-P-C4' energy: -49.306 flat angles P-C4'-P energy: -29.897 tors. eta vs tors. theta energy: -57.290 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: 9 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -537.760211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.760211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.760211 (E_RNA) where: Base-Base interactions energy: -333.858 where: short stacking energy: -154.889 Base-Backbone interact. energy: -0.536 local terms energy: -203.366290 where: bonds (distance) C4'-P energy: -41.829 bonds (distance) P-C4' energy: -43.963 flat angles C4'-P-C4' energy: -52.331 flat angles P-C4'-P energy: -32.733 tors. eta vs tors. theta energy: -32.510 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: 8 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -410.606419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.606419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.606419 (E_RNA) where: Base-Base interactions energy: -222.594 where: short stacking energy: -129.485 Base-Backbone interact. energy: -0.598 local terms energy: -187.414277 where: bonds (distance) C4'-P energy: -42.026 bonds (distance) P-C4' energy: -53.796 flat angles C4'-P-C4' energy: -35.309 flat angles P-C4'-P energy: -32.647 tors. eta vs tors. theta energy: -23.635 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: 492 Temperature: 1.250000 Total energy: -313.480088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.480088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.480088 (E_RNA) where: Base-Base interactions energy: -157.637 where: short stacking energy: -93.321 Base-Backbone interact. energy: 3.125 local terms energy: -158.968980 where: bonds (distance) C4'-P energy: -46.055 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -38.733 flat angles P-C4'-P energy: -34.671 tors. eta vs tors. theta energy: -11.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -310.035046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.035046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.035046 (E_RNA) where: Base-Base interactions energy: -139.904 where: short stacking energy: -88.629 Base-Backbone interact. energy: 0.380 local terms energy: -170.511205 where: bonds (distance) C4'-P energy: -48.388 bonds (distance) P-C4' energy: -37.667 flat angles C4'-P-C4' energy: -39.586 flat angles P-C4'-P energy: -30.648 tors. eta vs tors. theta energy: -14.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -316.476133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.476133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.476133 (E_RNA) where: Base-Base interactions energy: -176.637 where: short stacking energy: -97.311 Base-Backbone interact. energy: -1.539 local terms energy: -138.300349 where: bonds (distance) C4'-P energy: -45.598 bonds (distance) P-C4' energy: -40.206 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -1.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -805.800473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.800473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.800473 (E_RNA) where: Base-Base interactions energy: -537.144 where: short stacking energy: -268.379 Base-Backbone interact. energy: -0.827 local terms energy: -267.829648 where: bonds (distance) C4'-P energy: -48.622 bonds (distance) P-C4' energy: -51.197 flat angles C4'-P-C4' energy: -56.040 flat angles P-C4'-P energy: -33.341 tors. eta vs tors. theta energy: -78.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -760.191109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.191109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.191109 (E_RNA) where: Base-Base interactions energy: -488.681 where: short stacking energy: -229.626 Base-Backbone interact. energy: 0.184 local terms energy: -271.694137 where: bonds (distance) C4'-P energy: -53.611 bonds (distance) P-C4' energy: -52.834 flat angles C4'-P-C4' energy: -57.475 flat angles P-C4'-P energy: -30.238 tors. eta vs tors. theta energy: -77.537 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: 1 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -718.807495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.807495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.807495 (E_RNA) where: Base-Base interactions energy: -469.025 where: short stacking energy: -213.388 Base-Backbone interact. energy: -1.355 local terms energy: -248.426558 where: bonds (distance) C4'-P energy: -47.183 bonds (distance) P-C4' energy: -50.779 flat angles C4'-P-C4' energy: -55.047 flat angles P-C4'-P energy: -37.118 tors. eta vs tors. theta energy: -58.300 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: 3 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -702.134303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.134303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.134303 (E_RNA) where: Base-Base interactions energy: -486.313 where: short stacking energy: -209.483 Base-Backbone interact. energy: -0.005 local terms energy: -215.816245 where: bonds (distance) C4'-P energy: -40.130 bonds (distance) P-C4' energy: -42.209 flat angles C4'-P-C4' energy: -51.975 flat angles P-C4'-P energy: -28.890 tors. eta vs tors. theta energy: -52.613 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: 4 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -636.614788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.614788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.614788 (E_RNA) where: Base-Base interactions energy: -397.302 where: short stacking energy: -198.712 Base-Backbone interact. energy: -0.068 local terms energy: -239.244995 where: bonds (distance) C4'-P energy: -53.535 bonds (distance) P-C4' energy: -44.753 flat angles C4'-P-C4' energy: -53.719 flat angles P-C4'-P energy: -32.616 tors. eta vs tors. theta energy: -54.623 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: 6, replica: 9 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -541.756528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.756528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.756528 (E_RNA) where: Base-Base interactions energy: -349.229 where: short stacking energy: -152.206 Base-Backbone interact. energy: 1.169 local terms energy: -193.696626 where: bonds (distance) C4'-P energy: -42.177 bonds (distance) P-C4' energy: -46.390 flat angles C4'-P-C4' energy: -43.589 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -37.405 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: 8 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -403.042541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.042541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.042541 (E_RNA) where: Base-Base interactions energy: -223.697 where: short stacking energy: -115.181 Base-Backbone interact. energy: 0.149 local terms energy: -179.494538 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -50.846 flat angles C4'-P-C4' energy: -45.940 flat angles P-C4'-P energy: -34.115 tors. eta vs tors. theta energy: -20.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -339.808422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.808422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.808422 (E_RNA) where: Base-Base interactions energy: -172.462 where: short stacking energy: -103.072 Base-Backbone interact. energy: 5.135 local terms energy: -172.480990 where: bonds (distance) C4'-P energy: -39.246 bonds (distance) P-C4' energy: -52.230 flat angles C4'-P-C4' energy: -39.735 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -15.542 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: 2 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -285.842578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.842578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.842578 (E_RNA) where: Base-Base interactions energy: -126.110 where: short stacking energy: -68.291 Base-Backbone interact. energy: -0.667 local terms energy: -159.065477 where: bonds (distance) C4'-P energy: -41.059 bonds (distance) P-C4' energy: -37.726 flat angles C4'-P-C4' energy: -47.172 flat angles P-C4'-P energy: -31.455 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: 10, replica: 5 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -269.957605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.957605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.957605 (E_RNA) where: Base-Base interactions energy: -124.721 where: short stacking energy: -72.509 Base-Backbone interact. energy: -0.510 local terms energy: -144.726281 where: bonds (distance) C4'-P energy: -43.338 bonds (distance) P-C4' energy: -39.439 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -5.606 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: 7 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -795.235622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.235622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.235622 (E_RNA) where: Base-Base interactions energy: -520.105 where: short stacking energy: -243.974 Base-Backbone interact. energy: -1.502 local terms energy: -273.627805 where: bonds (distance) C4'-P energy: -47.292 bonds (distance) P-C4' energy: -53.078 flat angles C4'-P-C4' energy: -53.819 flat angles P-C4'-P energy: -41.306 tors. eta vs tors. theta energy: -78.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -765.305332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.305332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.305332 (E_RNA) where: Base-Base interactions energy: -487.614 where: short stacking energy: -246.466 Base-Backbone interact. energy: -0.300 local terms energy: -277.391209 where: bonds (distance) C4'-P energy: -47.046 bonds (distance) P-C4' energy: -57.834 flat angles C4'-P-C4' energy: -53.468 flat angles P-C4'-P energy: -40.656 tors. eta vs tors. theta energy: -78.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -711.238580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.238580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.238580 (E_RNA) where: Base-Base interactions energy: -467.696 where: short stacking energy: -210.711 Base-Backbone interact. energy: -0.381 local terms energy: -243.160932 where: bonds (distance) C4'-P energy: -43.622 bonds (distance) P-C4' energy: -56.284 flat angles C4'-P-C4' energy: -53.808 flat angles P-C4'-P energy: -28.349 tors. eta vs tors. theta energy: -61.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -687.701906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.701906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.701906 (E_RNA) where: Base-Base interactions energy: -475.243 where: short stacking energy: -206.655 Base-Backbone interact. energy: -0.471 local terms energy: -211.987120 where: bonds (distance) C4'-P energy: -41.110 bonds (distance) P-C4' energy: -39.976 flat angles C4'-P-C4' energy: -47.051 flat angles P-C4'-P energy: -32.437 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: 5, replica: 4 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -629.298187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.298187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.298187 (E_RNA) where: Base-Base interactions energy: -400.356 where: short stacking energy: -196.742 Base-Backbone interact. energy: -0.676 local terms energy: -228.266332 where: bonds (distance) C4'-P energy: -37.463 bonds (distance) P-C4' energy: -48.588 flat angles C4'-P-C4' energy: -50.944 flat angles P-C4'-P energy: -33.659 tors. eta vs tors. theta energy: -57.612 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: 6, replica: 9 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -551.036142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.036142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.036142 (E_RNA) where: Base-Base interactions energy: -344.387 where: short stacking energy: -150.708 Base-Backbone interact. energy: -0.382 local terms energy: -206.267249 where: bonds (distance) C4'-P energy: -44.047 bonds (distance) P-C4' energy: -40.160 flat angles C4'-P-C4' energy: -39.551 flat angles P-C4'-P energy: -35.625 tors. eta vs tors. theta energy: -46.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -312.028134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.028134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.028134 (E_RNA) where: Base-Base interactions energy: -149.902 where: short stacking energy: -101.210 Base-Backbone interact. energy: -1.227 local terms energy: -160.898672 where: bonds (distance) C4'-P energy: -34.973 bonds (distance) P-C4' energy: -50.117 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -30.138 tors. eta vs tors. theta energy: -14.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -296.927429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.927429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.927429 (E_RNA) where: Base-Base interactions energy: -146.402 where: short stacking energy: -82.320 Base-Backbone interact. energy: -0.856 local terms energy: -149.669372 where: bonds (distance) C4'-P energy: -34.564 bonds (distance) P-C4' energy: -42.617 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -29.661 tors. eta vs tors. theta energy: -10.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -274.793511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.793511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.793511 (E_RNA) where: Base-Base interactions energy: -141.346 where: short stacking energy: -90.445 Base-Backbone interact. energy: -1.545 local terms energy: -131.903253 where: bonds (distance) C4'-P energy: -41.311 bonds (distance) P-C4' energy: -34.381 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -30.193 tors. eta vs tors. theta energy: -0.127 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: 5 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -238.568000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.568000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.568000 (E_RNA) where: Base-Base interactions energy: -90.366 where: short stacking energy: -52.378 Base-Backbone interact. energy: -3.027 local terms energy: -145.174768 where: bonds (distance) C4'-P energy: -38.956 bonds (distance) P-C4' energy: -41.555 flat angles C4'-P-C4' energy: -38.032 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -1.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -814.329859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.329859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.329859 (E_RNA) where: Base-Base interactions energy: -536.239 where: short stacking energy: -265.283 Base-Backbone interact. energy: -0.403 local terms energy: -277.688003 where: bonds (distance) C4'-P energy: -46.654 bonds (distance) P-C4' energy: -48.437 flat angles C4'-P-C4' energy: -57.929 flat angles P-C4'-P energy: -41.014 tors. eta vs tors. theta energy: -83.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -789.550061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.550061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.550061 (E_RNA) where: Base-Base interactions energy: -518.460 where: short stacking energy: -242.210 Base-Backbone interact. energy: -0.838 local terms energy: -270.251380 where: bonds (distance) C4'-P energy: -56.968 bonds (distance) P-C4' energy: -42.825 flat angles C4'-P-C4' energy: -56.996 flat angles P-C4'-P energy: -32.782 tors. eta vs tors. theta energy: -80.680 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: 3, replica: 3 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -710.983269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.983269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.983269 (E_RNA) where: Base-Base interactions energy: -484.399 where: short stacking energy: -208.789 Base-Backbone interact. energy: -0.781 local terms energy: -225.803111 where: bonds (distance) C4'-P energy: -45.473 bonds (distance) P-C4' energy: -45.743 flat angles C4'-P-C4' energy: -50.545 flat angles P-C4'-P energy: -29.024 tors. eta vs tors. theta energy: -55.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -703.428721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.428721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.428721 (E_RNA) where: Base-Base interactions energy: -478.142 where: short stacking energy: -213.860 Base-Backbone interact. energy: -0.334 local terms energy: -224.953045 where: bonds (distance) C4'-P energy: -50.228 bonds (distance) P-C4' energy: -41.606 flat angles C4'-P-C4' energy: -46.108 flat angles P-C4'-P energy: -38.488 tors. eta vs tors. theta energy: -48.523 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: 4 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -622.901883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.901883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.901883 (E_RNA) where: Base-Base interactions energy: -398.138 where: short stacking energy: -184.668 Base-Backbone interact. energy: -0.513 local terms energy: -224.251029 where: bonds (distance) C4'-P energy: -46.606 bonds (distance) P-C4' energy: -35.502 flat angles C4'-P-C4' energy: -57.752 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -59.116 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: 9 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -578.337351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.337351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.337351 (E_RNA) where: Base-Base interactions energy: -354.876 where: short stacking energy: -177.197 Base-Backbone interact. energy: -0.527 local terms energy: -222.933647 where: bonds (distance) C4'-P energy: -42.722 bonds (distance) P-C4' energy: -46.139 flat angles C4'-P-C4' energy: -42.970 flat angles P-C4'-P energy: -39.583 tors. eta vs tors. theta energy: -51.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -320.764641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.764641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.764641 (E_RNA) where: Base-Base interactions energy: -150.171 where: short stacking energy: -108.195 Base-Backbone interact. energy: -0.690 local terms energy: -169.903496 where: bonds (distance) C4'-P energy: -43.864 bonds (distance) P-C4' energy: -42.580 flat angles C4'-P-C4' energy: -48.368 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -16.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -328.360780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.360780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.360780 (E_RNA) where: Base-Base interactions energy: -170.713 where: short stacking energy: -120.766 Base-Backbone interact. energy: 0.210 local terms energy: -157.857707 where: bonds (distance) C4'-P energy: -36.978 bonds (distance) P-C4' energy: -54.078 flat angles C4'-P-C4' energy: -40.035 flat angles P-C4'-P energy: -7.490 tors. eta vs tors. theta energy: -19.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -299.993550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.993550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.993550 (E_RNA) where: Base-Base interactions energy: -133.480 where: short stacking energy: -78.972 Base-Backbone interact. energy: -0.779 local terms energy: -165.734104 where: bonds (distance) C4'-P energy: -45.412 bonds (distance) P-C4' energy: -44.536 flat angles C4'-P-C4' energy: -48.108 flat angles P-C4'-P energy: -30.759 tors. eta vs tors. theta energy: 3.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -203.374380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.374380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.374380 (E_RNA) where: Base-Base interactions energy: -60.719 where: short stacking energy: -58.143 Base-Backbone interact. energy: 0.153 local terms energy: -142.808815 where: bonds (distance) C4'-P energy: -48.561 bonds (distance) P-C4' energy: -35.461 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -27.095 tors. eta vs tors. theta energy: 1.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -826.111761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.111761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.111761 (E_RNA) where: Base-Base interactions energy: -549.579 where: short stacking energy: -270.212 Base-Backbone interact. energy: -0.032 local terms energy: -276.500852 where: bonds (distance) C4'-P energy: -51.106 bonds (distance) P-C4' energy: -54.902 flat angles C4'-P-C4' energy: -53.440 flat angles P-C4'-P energy: -41.256 tors. eta vs tors. theta energy: -75.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -806.589774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.589774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.589774 (E_RNA) where: Base-Base interactions energy: -541.838 where: short stacking energy: -263.776 Base-Backbone interact. energy: -0.661 local terms energy: -264.090813 where: bonds (distance) C4'-P energy: -52.688 bonds (distance) P-C4' energy: -44.832 flat angles C4'-P-C4' energy: -53.581 flat angles P-C4'-P energy: -32.414 tors. eta vs tors. theta energy: -80.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -727.795967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.795967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.795967 (E_RNA) where: Base-Base interactions energy: -480.652 where: short stacking energy: -215.478 Base-Backbone interact. energy: -0.493 local terms energy: -246.650643 where: bonds (distance) C4'-P energy: -47.389 bonds (distance) P-C4' energy: -49.830 flat angles C4'-P-C4' energy: -57.741 flat angles P-C4'-P energy: -33.985 tors. eta vs tors. theta energy: -57.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -700.212170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.212170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.212170 (E_RNA) where: Base-Base interactions energy: -474.466 where: short stacking energy: -211.473 Base-Backbone interact. energy: -0.700 local terms energy: -225.046238 where: bonds (distance) C4'-P energy: -44.652 bonds (distance) P-C4' energy: -50.299 flat angles C4'-P-C4' energy: -46.429 flat angles P-C4'-P energy: -29.135 tors. eta vs tors. theta energy: -54.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -619.361003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.361003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.361003 (E_RNA) where: Base-Base interactions energy: -387.216 where: short stacking energy: -194.736 Base-Backbone interact. energy: 0.689 local terms energy: -232.834163 where: bonds (distance) C4'-P energy: -43.252 bonds (distance) P-C4' energy: -45.427 flat angles C4'-P-C4' energy: -48.918 flat angles P-C4'-P energy: -34.513 tors. eta vs tors. theta energy: -60.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -608.295817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.295817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.295817 (E_RNA) where: Base-Base interactions energy: -373.066 where: short stacking energy: -170.949 Base-Backbone interact. energy: -0.564 local terms energy: -234.665594 where: bonds (distance) C4'-P energy: -50.356 bonds (distance) P-C4' energy: -48.565 flat angles C4'-P-C4' energy: -54.544 flat angles P-C4'-P energy: -36.126 tors. eta vs tors. theta energy: -45.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -319.684733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.684733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.684733 (E_RNA) where: Base-Base interactions energy: -155.780 where: short stacking energy: -110.728 Base-Backbone interact. energy: -0.264 local terms energy: -163.641020 where: bonds (distance) C4'-P energy: -45.256 bonds (distance) P-C4' energy: -46.202 flat angles C4'-P-C4' energy: -40.992 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -14.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -290.596333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.596333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.596333 (E_RNA) where: Base-Base interactions energy: -138.814 where: short stacking energy: -86.667 Base-Backbone interact. energy: -4.143 local terms energy: -147.639763 where: bonds (distance) C4'-P energy: -43.393 bonds (distance) P-C4' energy: -38.142 flat angles C4'-P-C4' energy: -43.108 flat angles P-C4'-P energy: -20.673 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: 9, replica: 8 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -282.097826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.097826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.097826 (E_RNA) where: Base-Base interactions energy: -117.768 where: short stacking energy: -68.575 Base-Backbone interact. energy: -0.323 local terms energy: -164.007001 where: bonds (distance) C4'-P energy: -42.049 bonds (distance) P-C4' energy: -50.803 flat angles C4'-P-C4' energy: -41.720 flat angles P-C4'-P energy: -33.463 tors. eta vs tors. theta energy: 4.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -212.468206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.468206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.468206 (E_RNA) where: Base-Base interactions energy: -88.224 where: short stacking energy: -71.401 Base-Backbone interact. energy: -0.121 local terms energy: -124.123192 where: bonds (distance) C4'-P energy: -45.327 bonds (distance) P-C4' energy: -34.773 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -14.045 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: 10 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -811.907088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.907088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.907088 (E_RNA) where: Base-Base interactions energy: -540.263 where: short stacking energy: -257.874 Base-Backbone interact. energy: -0.444 local terms energy: -271.200071 where: bonds (distance) C4'-P energy: -41.987 bonds (distance) P-C4' energy: -48.643 flat angles C4'-P-C4' energy: -54.055 flat angles P-C4'-P energy: -44.898 tors. eta vs tors. theta energy: -81.618 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: 2, replica: 7 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -792.222062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.222062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.222062 (E_RNA) where: Base-Base interactions energy: -537.561 where: short stacking energy: -266.495 Base-Backbone interact. energy: -0.541 local terms energy: -254.120230 where: bonds (distance) C4'-P energy: -43.111 bonds (distance) P-C4' energy: -48.148 flat angles C4'-P-C4' energy: -57.679 flat angles P-C4'-P energy: -28.794 tors. eta vs tors. theta energy: -76.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -711.556854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.556854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.556854 (E_RNA) where: Base-Base interactions energy: -483.172 where: short stacking energy: -210.345 Base-Backbone interact. energy: -1.374 local terms energy: -227.010812 where: bonds (distance) C4'-P energy: -40.909 bonds (distance) P-C4' energy: -47.960 flat angles C4'-P-C4' energy: -46.714 flat angles P-C4'-P energy: -36.038 tors. eta vs tors. theta energy: -55.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -694.932620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.932620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.932620 (E_RNA) where: Base-Base interactions energy: -469.553 where: short stacking energy: -201.367 Base-Backbone interact. energy: 1.979 local terms energy: -227.358814 where: bonds (distance) C4'-P energy: -50.194 bonds (distance) P-C4' energy: -45.584 flat angles C4'-P-C4' energy: -48.064 flat angles P-C4'-P energy: -31.851 tors. eta vs tors. theta energy: -51.665 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: 4 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -620.511876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.511876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.511876 (E_RNA) where: Base-Base interactions energy: -385.448 where: short stacking energy: -188.787 Base-Backbone interact. energy: 1.732 local terms energy: -236.796381 where: bonds (distance) C4'-P energy: -51.277 bonds (distance) P-C4' energy: -42.481 flat angles C4'-P-C4' energy: -47.514 flat angles P-C4'-P energy: -40.049 tors. eta vs tors. theta energy: -55.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -592.791919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.791919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.791919 (E_RNA) where: Base-Base interactions energy: -381.007 where: short stacking energy: -157.199 Base-Backbone interact. energy: -0.387 local terms energy: -211.398389 where: bonds (distance) C4'-P energy: -42.651 bonds (distance) P-C4' energy: -44.929 flat angles C4'-P-C4' energy: -47.057 flat angles P-C4'-P energy: -32.284 tors. eta vs tors. theta energy: -44.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -339.426242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.426242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.426242 (E_RNA) where: Base-Base interactions energy: -160.111 where: short stacking energy: -109.453 Base-Backbone interact. energy: -0.425 local terms energy: -178.890652 where: bonds (distance) C4'-P energy: -39.810 bonds (distance) P-C4' energy: -41.476 flat angles C4'-P-C4' energy: -42.777 flat angles P-C4'-P energy: -29.834 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: 8, replica: 8 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -299.707733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.707733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.707733 (E_RNA) where: Base-Base interactions energy: -136.461 where: short stacking energy: -79.224 Base-Backbone interact. energy: -1.168 local terms energy: -162.078627 where: bonds (distance) C4'-P energy: -38.489 bonds (distance) P-C4' energy: -42.960 flat angles C4'-P-C4' energy: -48.357 flat angles P-C4'-P energy: -27.583 tors. eta vs tors. theta energy: -4.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -281.326924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.326924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.326924 (E_RNA) where: Base-Base interactions energy: -141.571 where: short stacking energy: -82.780 Base-Backbone interact. energy: -0.423 local terms energy: -139.332515 where: bonds (distance) C4'-P energy: -38.638 bonds (distance) P-C4' energy: -36.907 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -14.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -218.846893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.846893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.846893 (E_RNA) where: Base-Base interactions energy: -78.620 where: short stacking energy: -67.094 Base-Backbone interact. energy: 1.013 local terms energy: -141.240097 where: bonds (distance) C4'-P energy: -43.181 bonds (distance) P-C4' energy: -34.774 flat angles C4'-P-C4' energy: -34.810 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -8.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -805.811308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.811308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.811308 (E_RNA) where: Base-Base interactions energy: -525.416 where: short stacking energy: -258.548 Base-Backbone interact. energy: -0.757 local terms energy: -279.638273 where: bonds (distance) C4'-P energy: -47.921 bonds (distance) P-C4' energy: -52.532 flat angles C4'-P-C4' energy: -59.004 flat angles P-C4'-P energy: -38.792 tors. eta vs tors. theta energy: -81.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -804.141674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.141674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.141674 (E_RNA) where: Base-Base interactions energy: -538.825 where: short stacking energy: -257.901 Base-Backbone interact. energy: -0.113 local terms energy: -265.204147 where: bonds (distance) C4'-P energy: -38.335 bonds (distance) P-C4' energy: -51.828 flat angles C4'-P-C4' energy: -56.855 flat angles P-C4'-P energy: -36.951 tors. eta vs tors. theta energy: -81.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -730.394954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.394954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.394954 (E_RNA) where: Base-Base interactions energy: -466.537 where: short stacking energy: -208.576 Base-Backbone interact. energy: -0.695 local terms energy: -263.162848 where: bonds (distance) C4'-P energy: -46.049 bonds (distance) P-C4' energy: -51.839 flat angles C4'-P-C4' energy: -58.841 flat angles P-C4'-P energy: -40.354 tors. eta vs tors. theta energy: -66.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -681.616576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.616576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.616576 (E_RNA) where: Base-Base interactions energy: -453.617 where: short stacking energy: -206.010 Base-Backbone interact. energy: -0.870 local terms energy: -227.128995 where: bonds (distance) C4'-P energy: -43.800 bonds (distance) P-C4' energy: -48.414 flat angles C4'-P-C4' energy: -52.692 flat angles P-C4'-P energy: -31.729 tors. eta vs tors. theta energy: -50.495 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: 4 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -645.425792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.425792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.425792 (E_RNA) where: Base-Base interactions energy: -411.558 where: short stacking energy: -209.264 Base-Backbone interact. energy: -0.469 local terms energy: -233.399532 where: bonds (distance) C4'-P energy: -47.984 bonds (distance) P-C4' energy: -46.687 flat angles C4'-P-C4' energy: -44.353 flat angles P-C4'-P energy: -31.726 tors. eta vs tors. theta energy: -62.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -585.929221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.929221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.929221 (E_RNA) where: Base-Base interactions energy: -377.147 where: short stacking energy: -169.912 Base-Backbone interact. energy: -1.131 local terms energy: -207.652058 where: bonds (distance) C4'-P energy: -42.425 bonds (distance) P-C4' energy: -37.478 flat angles C4'-P-C4' energy: -48.391 flat angles P-C4'-P energy: -36.405 tors. eta vs tors. theta energy: -42.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -310.600549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.600549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.600549 (E_RNA) where: Base-Base interactions energy: -153.261 where: short stacking energy: -99.244 Base-Backbone interact. energy: 2.531 local terms energy: -159.870470 where: bonds (distance) C4'-P energy: -40.324 bonds (distance) P-C4' energy: -52.157 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -29.969 tors. eta vs tors. theta energy: -7.396 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: 8 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -297.575681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.575681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.575681 (E_RNA) where: Base-Base interactions energy: -134.190 where: short stacking energy: -88.429 Base-Backbone interact. energy: -0.645 local terms energy: -162.741001 where: bonds (distance) C4'-P energy: -45.255 bonds (distance) P-C4' energy: -41.022 flat angles C4'-P-C4' energy: -46.526 flat angles P-C4'-P energy: -30.352 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: 9, replica: 2 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -290.262244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.262244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.262244 (E_RNA) where: Base-Base interactions energy: -132.307 where: short stacking energy: -80.851 Base-Backbone interact. energy: 0.937 local terms energy: -158.891760 where: bonds (distance) C4'-P energy: -43.829 bonds (distance) P-C4' energy: -41.069 flat angles C4'-P-C4' energy: -40.948 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -11.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -217.877345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.877345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.877345 (E_RNA) where: Base-Base interactions energy: -87.217 where: short stacking energy: -75.232 Base-Backbone interact. energy: -1.332 local terms energy: -129.327739 where: bonds (distance) C4'-P energy: -39.401 bonds (distance) P-C4' energy: -50.598 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -10.162 tors. eta vs tors. theta energy: -1.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -824.558605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.558605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.558605 (E_RNA) where: Base-Base interactions energy: -545.135 where: short stacking energy: -278.123 Base-Backbone interact. energy: -0.362 local terms energy: -279.061555 where: bonds (distance) C4'-P energy: -43.054 bonds (distance) P-C4' energy: -48.079 flat angles C4'-P-C4' energy: -60.421 flat angles P-C4'-P energy: -42.895 tors. eta vs tors. theta energy: -84.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -797.558503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.558503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.558503 (E_RNA) where: Base-Base interactions energy: -533.988 where: short stacking energy: -265.150 Base-Backbone interact. energy: -0.417 local terms energy: -263.153758 where: bonds (distance) C4'-P energy: -52.386 bonds (distance) P-C4' energy: -43.743 flat angles C4'-P-C4' energy: -54.633 flat angles P-C4'-P energy: -41.209 tors. eta vs tors. theta energy: -71.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -717.740612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.740612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.740612 (E_RNA) where: Base-Base interactions energy: -476.598 where: short stacking energy: -214.921 Base-Backbone interact. energy: -2.149 local terms energy: -238.993876 where: bonds (distance) C4'-P energy: -43.099 bonds (distance) P-C4' energy: -50.955 flat angles C4'-P-C4' energy: -52.161 flat angles P-C4'-P energy: -32.082 tors. eta vs tors. theta energy: -60.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -675.215404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.215404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.215404 (E_RNA) where: Base-Base interactions energy: -448.683 where: short stacking energy: -202.242 Base-Backbone interact. energy: -1.380 local terms energy: -225.152116 where: bonds (distance) C4'-P energy: -48.953 bonds (distance) P-C4' energy: -45.758 flat angles C4'-P-C4' energy: -41.237 flat angles P-C4'-P energy: -36.244 tors. eta vs tors. theta energy: -52.960 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: 4 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -663.140849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.140849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.140849 (E_RNA) where: Base-Base interactions energy: -429.504 where: short stacking energy: -197.143 Base-Backbone interact. energy: -0.849 local terms energy: -232.788063 where: bonds (distance) C4'-P energy: -40.968 bonds (distance) P-C4' energy: -41.727 flat angles C4'-P-C4' energy: -49.155 flat angles P-C4'-P energy: -36.059 tors. eta vs tors. theta energy: -64.878 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: 6, replica: 9 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -563.867203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.867203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.867203 (E_RNA) where: Base-Base interactions energy: -374.835 where: short stacking energy: -176.851 Base-Backbone interact. energy: -2.690 local terms energy: -186.342065 where: bonds (distance) C4'-P energy: -34.342 bonds (distance) P-C4' energy: -38.511 flat angles C4'-P-C4' energy: -50.596 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -43.073 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: 6 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -326.306860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.306860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.306860 (E_RNA) where: Base-Base interactions energy: -168.208 where: short stacking energy: -123.376 Base-Backbone interact. energy: -0.636 local terms energy: -157.463243 where: bonds (distance) C4'-P energy: -39.875 bonds (distance) P-C4' energy: -45.593 flat angles C4'-P-C4' energy: -38.211 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -16.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -321.669681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.669681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.669681 (E_RNA) where: Base-Base interactions energy: -146.776 where: short stacking energy: -103.218 Base-Backbone interact. energy: -0.322 local terms energy: -174.571686 where: bonds (distance) C4'-P energy: -40.444 bonds (distance) P-C4' energy: -42.008 flat angles C4'-P-C4' energy: -49.107 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -20.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -296.778834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.778834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.778834 (E_RNA) where: Base-Base interactions energy: -131.590 where: short stacking energy: -91.212 Base-Backbone interact. energy: 0.868 local terms energy: -166.057282 where: bonds (distance) C4'-P energy: -37.973 bonds (distance) P-C4' energy: -51.891 flat angles C4'-P-C4' energy: -50.840 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -0.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -204.845111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.845111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.845111 (E_RNA) where: Base-Base interactions energy: -54.293 where: short stacking energy: -40.412 Base-Backbone interact. energy: -0.616 local terms energy: -149.935678 where: bonds (distance) C4'-P energy: -46.242 bonds (distance) P-C4' energy: -36.398 flat angles C4'-P-C4' energy: -40.251 flat angles P-C4'-P energy: -28.088 tors. eta vs tors. theta energy: 1.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -805.565238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.565238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.565238 (E_RNA) where: Base-Base interactions energy: -536.219 where: short stacking energy: -257.307 Base-Backbone interact. energy: -1.094 local terms energy: -268.252234 where: bonds (distance) C4'-P energy: -51.098 bonds (distance) P-C4' energy: -49.517 flat angles C4'-P-C4' energy: -52.107 flat angles P-C4'-P energy: -36.870 tors. eta vs tors. theta energy: -78.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -798.215485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.215485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.215485 (E_RNA) where: Base-Base interactions energy: -542.385 where: short stacking energy: -252.601 Base-Backbone interact. energy: 0.816 local terms energy: -256.646469 where: bonds (distance) C4'-P energy: -51.315 bonds (distance) P-C4' energy: -40.930 flat angles C4'-P-C4' energy: -57.980 flat angles P-C4'-P energy: -32.735 tors. eta vs tors. theta energy: -73.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -713.474254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.474254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.474254 (E_RNA) where: Base-Base interactions energy: -462.735 where: short stacking energy: -203.860 Base-Backbone interact. energy: -0.323 local terms energy: -250.416355 where: bonds (distance) C4'-P energy: -48.184 bonds (distance) P-C4' energy: -51.448 flat angles C4'-P-C4' energy: -52.017 flat angles P-C4'-P energy: -40.364 tors. eta vs tors. theta energy: -58.402 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: 4, replica: 3 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -659.202733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.202733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.202733 (E_RNA) where: Base-Base interactions energy: -433.290 where: short stacking energy: -197.151 Base-Backbone interact. energy: -0.439 local terms energy: -225.473241 where: bonds (distance) C4'-P energy: -46.322 bonds (distance) P-C4' energy: -49.747 flat angles C4'-P-C4' energy: -44.819 flat angles P-C4'-P energy: -35.231 tors. eta vs tors. theta energy: -49.355 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: 4 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -630.240795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.240795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.240795 (E_RNA) where: Base-Base interactions energy: -406.896 where: short stacking energy: -193.098 Base-Backbone interact. energy: -0.703 local terms energy: -222.642207 where: bonds (distance) C4'-P energy: -40.526 bonds (distance) P-C4' energy: -49.800 flat angles C4'-P-C4' energy: -42.834 flat angles P-C4'-P energy: -31.780 tors. eta vs tors. theta energy: -57.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -517.133233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.133233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.133233 (E_RNA) where: Base-Base interactions energy: -326.431 where: short stacking energy: -166.679 Base-Backbone interact. energy: -0.305 local terms energy: -190.397565 where: bonds (distance) C4'-P energy: -38.751 bonds (distance) P-C4' energy: -44.904 flat angles C4'-P-C4' energy: -35.069 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -45.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -333.211047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.211047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.211047 (E_RNA) where: Base-Base interactions energy: -167.786 where: short stacking energy: -108.569 Base-Backbone interact. energy: -0.407 local terms energy: -165.017840 where: bonds (distance) C4'-P energy: -44.784 bonds (distance) P-C4' energy: -39.833 flat angles C4'-P-C4' energy: -39.351 flat angles P-C4'-P energy: -26.964 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: 8 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -351.985694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.985694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.985694 (E_RNA) where: Base-Base interactions energy: -172.929 where: short stacking energy: -109.752 Base-Backbone interact. energy: 0.151 local terms energy: -179.206726 where: bonds (distance) C4'-P energy: -45.632 bonds (distance) P-C4' energy: -46.581 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -35.890 tors. eta vs tors. theta energy: -16.153 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: 2 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -282.569442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.569442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.569442 (E_RNA) where: Base-Base interactions energy: -134.323 where: short stacking energy: -66.643 Base-Backbone interact. energy: -1.313 local terms energy: -146.933583 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -54.804 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -26.534 tors. eta vs tors. theta energy: -10.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -220.529799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.529799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.529799 (E_RNA) where: Base-Base interactions energy: -90.826 where: short stacking energy: -72.785 Base-Backbone interact. energy: -1.558 local terms energy: -128.145991 where: bonds (distance) C4'-P energy: -32.405 bonds (distance) P-C4' energy: -34.610 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -30.600 tors. eta vs tors. theta energy: -3.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -814.395111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.395111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.395111 (E_RNA) where: Base-Base interactions energy: -547.562 where: short stacking energy: -264.415 Base-Backbone interact. energy: -1.665 local terms energy: -265.168571 where: bonds (distance) C4'-P energy: -48.382 bonds (distance) P-C4' energy: -48.407 flat angles C4'-P-C4' energy: -51.370 flat angles P-C4'-P energy: -36.475 tors. eta vs tors. theta energy: -80.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -776.317013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.317013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.317013 (E_RNA) where: Base-Base interactions energy: -512.363 where: short stacking energy: -246.794 Base-Backbone interact. energy: -0.973 local terms energy: -262.981072 where: bonds (distance) C4'-P energy: -47.653 bonds (distance) P-C4' energy: -50.003 flat angles C4'-P-C4' energy: -53.729 flat angles P-C4'-P energy: -34.251 tors. eta vs tors. theta energy: -77.345 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: 1 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -711.671867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.671867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.671867 (E_RNA) where: Base-Base interactions energy: -467.428 where: short stacking energy: -209.756 Base-Backbone interact. energy: -0.831 local terms energy: -243.412463 where: bonds (distance) C4'-P energy: -49.440 bonds (distance) P-C4' energy: -42.526 flat angles C4'-P-C4' energy: -52.725 flat angles P-C4'-P energy: -38.398 tors. eta vs tors. theta energy: -60.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -633.944071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.944071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.944071 (E_RNA) where: Base-Base interactions energy: -397.180 where: short stacking energy: -202.269 Base-Backbone interact. energy: -0.385 local terms energy: -236.379418 where: bonds (distance) C4'-P energy: -46.393 bonds (distance) P-C4' energy: -51.276 flat angles C4'-P-C4' energy: -47.782 flat angles P-C4'-P energy: -33.317 tors. eta vs tors. theta energy: -57.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -625.868197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.868197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.868197 (E_RNA) where: Base-Base interactions energy: -413.848 where: short stacking energy: -197.645 Base-Backbone interact. energy: 1.108 local terms energy: -213.128295 where: bonds (distance) C4'-P energy: -44.229 bonds (distance) P-C4' energy: -51.798 flat angles C4'-P-C4' energy: -36.109 flat angles P-C4'-P energy: -33.251 tors. eta vs tors. theta energy: -47.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -538.895585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.895585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.895585 (E_RNA) where: Base-Base interactions energy: -347.147 where: short stacking energy: -156.525 Base-Backbone interact. energy: 1.297 local terms energy: -193.045524 where: bonds (distance) C4'-P energy: -47.232 bonds (distance) P-C4' energy: -48.457 flat angles C4'-P-C4' energy: -41.774 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -33.328 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: 6 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -316.997531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.997531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.997531 (E_RNA) where: Base-Base interactions energy: -160.588 where: short stacking energy: -117.518 Base-Backbone interact. energy: -1.604 local terms energy: -154.805417 where: bonds (distance) C4'-P energy: -37.775 bonds (distance) P-C4' energy: -43.583 flat angles C4'-P-C4' energy: -36.282 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -13.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -304.489042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.489042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.489042 (E_RNA) where: Base-Base interactions energy: -142.755 where: short stacking energy: -89.372 Base-Backbone interact. energy: -0.616 local terms energy: -161.118606 where: bonds (distance) C4'-P energy: -36.985 bonds (distance) P-C4' energy: -49.352 flat angles C4'-P-C4' energy: -45.230 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -6.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -292.804766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.804766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.804766 (E_RNA) where: Base-Base interactions energy: -140.773 where: short stacking energy: -99.726 Base-Backbone interact. energy: 2.042 local terms energy: -154.073488 where: bonds (distance) C4'-P energy: -36.183 bonds (distance) P-C4' energy: -38.276 flat angles C4'-P-C4' energy: -42.424 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -12.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -202.748081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.748081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.748081 (E_RNA) where: Base-Base interactions energy: -65.557 where: short stacking energy: -57.988 Base-Backbone interact. energy: 0.237 local terms energy: -137.427525 where: bonds (distance) C4'-P energy: -44.711 bonds (distance) P-C4' energy: -46.099 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: 3.620 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) replica 7 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 48476172 moves confirmed later: 54626788 all moves confirmed: 103102960 percent of confirmed moves: 12.887870 current total energy: -771.518987 recalc. total energy: -771.518987 replica 10 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 46805448 moves confirmed later: 52365795 all moves confirmed: 99171243 percent of confirmed moves: 12.396405 current total energy: -707.460063 recalc. total energy: -707.460063 replica 1 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 57965650 moves confirmed later: 67256860 all moves confirmed: 125222510 percent of confirmed moves: 15.652814 current total energy: -590.600314 recalc. total energy: -590.600314 replica 4 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 50837519 moves confirmed later: 57906747 all moves confirmed: 108744266 percent of confirmed moves: 13.593033 current total energy: -560.369445 recalc. total energy: -560.369445 replica 3 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 41628184 moves confirmed later: 45928467 all moves confirmed: 87556651 percent of confirmed moves: 10.944581 current total energy: -543.777918 recalc. total energy: -543.777918 replica 9 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 81904521 moves confirmed later: 99186916 all moves confirmed: 181091437 percent of confirmed moves: 22.636430 current total energy: -511.554755 recalc. total energy: -511.554755 replica 6 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 79666829 moves confirmed later: 96118678 all moves confirmed: 175785507 percent of confirmed moves: 21.973188 current total energy: -234.354454 recalc. total energy: -234.354454 replica 2 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 74801950 moves confirmed later: 89476012 all moves confirmed: 164277962 percent of confirmed moves: 20.534745 current total energy: -185.702481 recalc. total energy: -185.702481 replica 8 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 54294431 moves confirmed later: 62183165 all moves confirmed: 116477596 percent of confirmed moves: 14.559700 current total energy: -224.752353 recalc. total energy: -224.752353 replica 5 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 83095148 moves confirmed later: 100711888 all moves confirmed: 183807036 percent of confirmed moves: 22.975880 current total energy: -128.820421 recalc. total energy: -128.820421 out arg RESULTS//1/pnpRNA-dba9e688_01 Time of doing 8000000 iterations: 10380.400 seconds