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/R1205-ce5851d2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1205-ce5851d2/inputs/seq.fa: 1 curr_seq: _AAGUACCCUCCAAGCCCUACAGGUUGGAAGAGGGGGCUAUCAGUCCUGUAGGCAGACUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAGUACCCUCCAAGCCCUACAGGUUGGAAGAGGGGGCUAUCAGUCCUGUAGGCAGACUC 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 59 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: 300 n_atoms_counter: 300 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 59.000000 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/R1205-ce5851d2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1205-ce5851d2/inputs/seq.fa: 1 curr_seq: _AAGUACCCUCCAAGCCCUACAGGUUGGAAGAGGGGGCUAUCAGUCCUGUAGGCAGACUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAGUACCCUCCAAGCCCUACAGGUUGGAAGAGGGGGCUAUCAGUCCUGUAGGCAGACUC 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 59 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: 300 n_atoms_counter: 300 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 59.000000 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/R1205-ce5851d2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1205-ce5851d2/inputs/seq.fa: 1 curr_seq: _AAGUACCCUCCAAGCCCUACAGGUUGGAAGAGGGGGCUAUCAGUCCUGUAGGCAGACUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAGUACCCUCCAAGCCCUACAGGUUGGAAGAGGGGGCUAUCAGUCCUGUAGGCAGACUC 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 59 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: 300 n_atoms_counter: 300 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 59.000000 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/R1205-ce5851d2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1205-ce5851d2/inputs/seq.fa: 1 curr_seq: _AAGUACCCUCCAAGCCCUACAGGUUGGAAGAGGGGGCUAUCAGUCCUGUAGGCAGACUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAGUACCCUCCAAGCCCUACAGGUUGGAAGAGGGGGCUAUCAGUCCUGUAGGCAGACUC 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 59 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: 300 n_atoms_counter: 300 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 59.000000 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/R1205-ce5851d2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1205-ce5851d2/inputs/seq.fa: 1 curr_seq: _AAGUACCCUCCAAGCCCUACAGGUUGGAAGAGGGGGCUAUCAGUCCUGUAGGCAGACUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAGUACCCUCCAAGCCCUACAGGUUGGAAGAGGGGGCUAUCAGUCCUGUAGGCAGACUC 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 59 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: 300 n_atoms_counter: 300 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 59.000000 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/R1205-ce5851d2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1205-ce5851d2/inputs/seq.fa: 1 curr_seq: _AAGUACCCUCCAAGCCCUACAGGUUGGAAGAGGGGGCUAUCAGUCCUGUAGGCAGACUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAGUACCCUCCAAGCCCUACAGGUUGGAAGAGGGGGCUAUCAGUCCUGUAGGCAGACUC 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 59 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: 300 n_atoms_counter: 300 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 59.000000 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/R1205-ce5851d2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1205-ce5851d2/inputs/seq.fa: 1 curr_seq: _AAGUACCCUCCAAGCCCUACAGGUUGGAAGAGGGGGCUAUCAGUCCUGUAGGCAGACUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAGUACCCUCCAAGCCCUACAGGUUGGAAGAGGGGGCUAUCAGUCCUGUAGGCAGACUC 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 59 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: 300 n_atoms_counter: 300 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 59.000000 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/R1205-ce5851d2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1205-ce5851d2/inputs/seq.fa: 1 curr_seq: _AAGUACCCUCCAAGCCCUACAGGUUGGAAGAGGGGGCUAUCAGUCCUGUAGGCAGACUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAGUACCCUCCAAGCCCUACAGGUUGGAAGAGGGGGCUAUCAGUCCUGUAGGCAGACUC 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 59 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: 300 n_atoms_counter: 300 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 59.000000 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/R1205-ce5851d2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1205-ce5851d2/inputs/seq.fa: 1 curr_seq: _AAGUACCCUCCAAGCCCUACAGGUUGGAAGAGGGGGCUAUCAGUCCUGUAGGCAGACUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAGUACCCUCCAAGCCCUACAGGUUGGAAGAGGGGGCUAUCAGUCCUGUAGGCAGACUC 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 59 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: 300 n_atoms_counter: 300 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 59.000000 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/R1205-ce5851d2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1205-ce5851d2/inputs/seq.fa: 1 curr_seq: _AAGUACCCUCCAAGCCCUACAGGUUGGAAGAGGGGGCUAUCAGUCCUGUAGGCAGACUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAGUACCCUCCAAGCCCUACAGGUUGGAAGAGGGGGCUAUCAGUCCUGUAGGCAGACUC 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 59 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: 300 n_atoms_counter: 300 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 59.000000 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: -233.646011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.646011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.646011 (E_RNA) where: Base-Base interactions energy: -3.690 where: short stacking energy: -3.690 Base-Backbone interact. energy: -0.000 local terms energy: -229.955814 where: bonds (distance) C4'-P energy: -57.323 bonds (distance) P-C4' energy: -53.679 flat angles C4'-P-C4' energy: -43.319 flat angles P-C4'-P energy: -49.553 tors. eta vs tors. theta energy: -26.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -233.646011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.646011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.646011 (E_RNA) where: Base-Base interactions energy: -3.690 where: short stacking energy: -3.690 Base-Backbone interact. energy: -0.000 local terms energy: -229.955814 where: bonds (distance) C4'-P energy: -57.323 bonds (distance) P-C4' energy: -53.679 flat angles C4'-P-C4' energy: -43.319 flat angles P-C4'-P energy: -49.553 tors. eta vs tors. theta energy: -26.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -233.646011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.646011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.646011 (E_RNA) where: Base-Base interactions energy: -3.690 where: short stacking energy: -3.690 Base-Backbone interact. energy: -0.000 local terms energy: -229.955814 where: bonds (distance) C4'-P energy: -57.323 bonds (distance) P-C4' energy: -53.679 flat angles C4'-P-C4' energy: -43.319 flat angles P-C4'-P energy: -49.553 tors. eta vs tors. theta energy: -26.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -233.646011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.646011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.646011 (E_RNA) where: Base-Base interactions energy: -3.690 where: short stacking energy: -3.690 Base-Backbone interact. energy: -0.000 local terms energy: -229.955814 where: bonds (distance) C4'-P energy: -57.323 bonds (distance) P-C4' energy: -53.679 flat angles C4'-P-C4' energy: -43.319 flat angles P-C4'-P energy: -49.553 tors. eta vs tors. theta energy: -26.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -233.646011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.646011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.646011 (E_RNA) where: Base-Base interactions energy: -3.690 where: short stacking energy: -3.690 Base-Backbone interact. energy: -0.000 local terms energy: -229.955814 where: bonds (distance) C4'-P energy: -57.323 bonds (distance) P-C4' energy: -53.679 flat angles C4'-P-C4' energy: -43.319 flat angles P-C4'-P energy: -49.553 tors. eta vs tors. theta energy: -26.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -233.646011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.646011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.646011 (E_RNA) where: Base-Base interactions energy: -3.690 where: short stacking energy: -3.690 Base-Backbone interact. energy: -0.000 local terms energy: -229.955814 where: bonds (distance) C4'-P energy: -57.323 bonds (distance) P-C4' energy: -53.679 flat angles C4'-P-C4' energy: -43.319 flat angles P-C4'-P energy: -49.553 tors. eta vs tors. theta energy: -26.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -233.646011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.646011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.646011 (E_RNA) where: Base-Base interactions energy: -3.690 where: short stacking energy: -3.690 Base-Backbone interact. energy: -0.000 local terms energy: -229.955814 where: bonds (distance) C4'-P energy: -57.323 bonds (distance) P-C4' energy: -53.679 flat angles C4'-P-C4' energy: -43.319 flat angles P-C4'-P energy: -49.553 tors. eta vs tors. theta energy: -26.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -233.646011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.646011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.646011 (E_RNA) where: Base-Base interactions energy: -3.690 where: short stacking energy: -3.690 Base-Backbone interact. energy: -0.000 local terms energy: -229.955814 where: bonds (distance) C4'-P energy: -57.323 bonds (distance) P-C4' energy: -53.679 flat angles C4'-P-C4' energy: -43.319 flat angles P-C4'-P energy: -49.553 tors. eta vs tors. theta energy: -26.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -233.646011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.646011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.646011 (E_RNA) where: Base-Base interactions energy: -3.690 where: short stacking energy: -3.690 Base-Backbone interact. energy: -0.000 local terms energy: -229.955814 where: bonds (distance) C4'-P energy: -57.323 bonds (distance) P-C4' energy: -53.679 flat angles C4'-P-C4' energy: -43.319 flat angles P-C4'-P energy: -49.553 tors. eta vs tors. theta energy: -26.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -233.646011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.646011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.646011 (E_RNA) where: Base-Base interactions energy: -3.690 where: short stacking energy: -3.690 Base-Backbone interact. energy: -0.000 local terms energy: -229.955814 where: bonds (distance) C4'-P energy: -57.323 bonds (distance) P-C4' energy: -53.679 flat angles C4'-P-C4' energy: -43.319 flat angles P-C4'-P energy: -49.553 tors. eta vs tors. theta energy: -26.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -336.045429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.045429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.045429 (E_RNA) where: Base-Base interactions energy: -160.275 where: short stacking energy: -117.211 Base-Backbone interact. energy: -0.358 local terms energy: -175.411851 where: bonds (distance) C4'-P energy: -34.682 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -32.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -334.373309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.373309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.373309 (E_RNA) where: Base-Base interactions energy: -159.617 where: short stacking energy: -132.676 Base-Backbone interact. energy: -0.196 local terms energy: -174.559959 where: bonds (distance) C4'-P energy: -38.897 bonds (distance) P-C4' energy: -41.387 flat angles C4'-P-C4' energy: -43.353 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -24.407 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: 2 Temperature: 1.000000 Total energy: -300.108325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.108325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.108325 (E_RNA) where: Base-Base interactions energy: -133.667 where: short stacking energy: -126.405 Base-Backbone interact. energy: -0.197 local terms energy: -166.244802 where: bonds (distance) C4'-P energy: -36.422 bonds (distance) P-C4' energy: -39.287 flat angles C4'-P-C4' energy: -40.129 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -32.214 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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -307.322827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.322827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.322827 (E_RNA) where: Base-Base interactions energy: -158.403 where: short stacking energy: -114.251 Base-Backbone interact. energy: -0.310 local terms energy: -148.609731 where: bonds (distance) C4'-P energy: -37.093 bonds (distance) P-C4' energy: -40.838 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -18.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -267.235736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.235736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.235736 (E_RNA) where: Base-Base interactions energy: -105.706 where: short stacking energy: -102.815 Base-Backbone interact. energy: 0.536 local terms energy: -162.065769 where: bonds (distance) C4'-P energy: -47.900 bonds (distance) P-C4' energy: -39.932 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -20.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -257.372645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.372645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.372645 (E_RNA) where: Base-Base interactions energy: -129.597 where: short stacking energy: -79.111 Base-Backbone interact. energy: -1.837 local terms energy: -125.938558 where: bonds (distance) C4'-P energy: -32.070 bonds (distance) P-C4' energy: -40.513 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -4.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -234.398101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.398101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.398101 (E_RNA) where: Base-Base interactions energy: -6.326 where: short stacking energy: -6.326 Base-Backbone interact. energy: -0.000 local terms energy: -228.072480 where: bonds (distance) C4'-P energy: -56.736 bonds (distance) P-C4' energy: -53.666 flat angles C4'-P-C4' energy: -42.437 flat angles P-C4'-P energy: -49.441 tors. eta vs tors. theta energy: -25.793 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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -234.791039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.791039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.791039 (E_RNA) where: Base-Base interactions energy: -6.326 where: short stacking energy: -6.326 Base-Backbone interact. energy: -0.000 local terms energy: -228.465424 where: bonds (distance) C4'-P energy: -57.091 bonds (distance) P-C4' energy: -53.666 flat angles C4'-P-C4' energy: -42.437 flat angles P-C4'-P energy: -49.478 tors. eta vs tors. theta energy: -25.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -234.667570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.667570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.667570 (E_RNA) where: Base-Base interactions energy: -6.325 where: short stacking energy: -6.325 Base-Backbone interact. energy: -0.000 local terms energy: -228.342267 where: bonds (distance) C4'-P energy: -57.091 bonds (distance) P-C4' energy: -53.666 flat angles C4'-P-C4' energy: -42.437 flat angles P-C4'-P energy: -49.478 tors. eta vs tors. theta energy: -25.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -235.372895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.372895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.372895 (E_RNA) where: Base-Base interactions energy: -7.376 where: short stacking energy: -7.376 Base-Backbone interact. energy: -0.000 local terms energy: -227.997221 where: bonds (distance) C4'-P energy: -56.736 bonds (distance) P-C4' energy: -53.666 flat angles C4'-P-C4' energy: -42.437 flat angles P-C4'-P energy: -49.478 tors. eta vs tors. theta energy: -25.680 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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -403.715480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.715480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.715480 (E_RNA) where: Base-Base interactions energy: -217.807 where: short stacking energy: -140.066 Base-Backbone interact. energy: -1.429 local terms energy: -184.479908 where: bonds (distance) C4'-P energy: -43.078 bonds (distance) P-C4' energy: -39.775 flat angles C4'-P-C4' energy: -38.405 flat angles P-C4'-P energy: -25.147 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: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -359.212122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.212122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.212122 (E_RNA) where: Base-Base interactions energy: -200.351 where: short stacking energy: -139.525 Base-Backbone interact. energy: -0.868 local terms energy: -157.993877 where: bonds (distance) C4'-P energy: -34.249 bonds (distance) P-C4' energy: -34.140 flat angles C4'-P-C4' energy: -37.425 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -24.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -329.758903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.758903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.758903 (E_RNA) where: Base-Base interactions energy: -142.361 where: short stacking energy: -119.835 Base-Backbone interact. energy: -0.170 local terms energy: -187.228231 where: bonds (distance) C4'-P energy: -37.344 bonds (distance) P-C4' energy: -41.916 flat angles C4'-P-C4' energy: -48.215 flat angles P-C4'-P energy: -29.898 tors. eta vs tors. theta energy: -29.856 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: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -340.276365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.276365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.276365 (E_RNA) where: Base-Base interactions energy: -184.076 where: short stacking energy: -114.150 Base-Backbone interact. energy: -0.812 local terms energy: -155.388812 where: bonds (distance) C4'-P energy: -33.974 bonds (distance) P-C4' energy: -40.804 flat angles C4'-P-C4' energy: -35.846 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -19.983 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: 3 Temperature: 1.100000 Total energy: -271.046722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.046722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.046722 (E_RNA) where: Base-Base interactions energy: -140.770 where: short stacking energy: -95.273 Base-Backbone interact. energy: -0.732 local terms energy: -129.544246 where: bonds (distance) C4'-P energy: -33.962 bonds (distance) P-C4' energy: -37.302 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -7.510 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: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -254.302053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.302053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.302053 (E_RNA) where: Base-Base interactions energy: -107.367 where: short stacking energy: -78.310 Base-Backbone interact. energy: 0.361 local terms energy: -147.295186 where: bonds (distance) C4'-P energy: -41.895 bonds (distance) P-C4' energy: -36.070 flat angles C4'-P-C4' energy: -42.487 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -7.749 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: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -323.769280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.769280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.769280 (E_RNA) where: Base-Base interactions energy: -216.905 where: short stacking energy: -116.111 Base-Backbone interact. energy: -2.268 local terms energy: -104.595788 where: bonds (distance) C4'-P energy: -14.652 bonds (distance) P-C4' energy: -38.152 flat angles C4'-P-C4' energy: -16.631 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -16.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -243.301236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.301236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.301236 (E_RNA) where: Base-Base interactions energy: -126.685 where: short stacking energy: -73.052 Base-Backbone interact. energy: 1.827 local terms energy: -118.443068 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -36.371 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -7.926 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: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -210.925825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.925825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.925825 (E_RNA) where: Base-Base interactions energy: -104.577 where: short stacking energy: -44.462 Base-Backbone interact. energy: -2.508 local terms energy: -103.840595 where: bonds (distance) C4'-P energy: -34.842 bonds (distance) P-C4' energy: -32.858 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: 10.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -194.885795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.885795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.885795 (E_RNA) where: Base-Base interactions energy: -92.757 where: short stacking energy: -48.688 Base-Backbone interact. energy: 0.204 local terms energy: -102.333399 where: bonds (distance) C4'-P energy: -33.585 bonds (distance) P-C4' energy: -31.755 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: 8.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -418.260708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.260708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.260708 (E_RNA) where: Base-Base interactions energy: -239.384 where: short stacking energy: -143.499 Base-Backbone interact. energy: -0.621 local terms energy: -178.255825 where: bonds (distance) C4'-P energy: -35.126 bonds (distance) P-C4' energy: -41.827 flat angles C4'-P-C4' energy: -39.486 flat angles P-C4'-P energy: -33.582 tors. eta vs tors. theta energy: -28.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -418.131363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.131363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.131363 (E_RNA) where: Base-Base interactions energy: -252.266 where: short stacking energy: -149.236 Base-Backbone interact. energy: -0.309 local terms energy: -165.556401 where: bonds (distance) C4'-P energy: -35.018 bonds (distance) P-C4' energy: -36.597 flat angles C4'-P-C4' energy: -40.905 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -29.280 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: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -414.533421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.533421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.533421 (E_RNA) where: Base-Base interactions energy: -251.234 where: short stacking energy: -136.499 Base-Backbone interact. energy: -3.356 local terms energy: -159.943855 where: bonds (distance) C4'-P energy: -32.472 bonds (distance) P-C4' energy: -43.668 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -34.264 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: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -342.049822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.049822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.049822 (E_RNA) where: Base-Base interactions energy: -160.176 where: short stacking energy: -115.992 Base-Backbone interact. energy: -1.008 local terms energy: -180.866038 where: bonds (distance) C4'-P energy: -41.648 bonds (distance) P-C4' energy: -41.488 flat angles C4'-P-C4' energy: -37.114 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -36.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -471.290091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.290091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.290091 (E_RNA) where: Base-Base interactions energy: -308.450 where: short stacking energy: -147.419 Base-Backbone interact. energy: -0.919 local terms energy: -161.921430 where: bonds (distance) C4'-P energy: -30.699 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -43.339 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -32.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -266.930941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.930941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.930941 (E_RNA) where: Base-Base interactions energy: -136.248 where: short stacking energy: -93.473 Base-Backbone interact. energy: -1.249 local terms energy: -129.433531 where: bonds (distance) C4'-P energy: -34.351 bonds (distance) P-C4' energy: -32.008 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -14.071 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: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -327.367903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.367903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.367903 (E_RNA) where: Base-Base interactions energy: -201.813 where: short stacking energy: -94.200 Base-Backbone interact. energy: -0.405 local terms energy: -125.149421 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -39.000 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -5.446 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: 4 Temperature: 1.250000 Total energy: -259.664435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.664435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.664435 (E_RNA) where: Base-Base interactions energy: -134.243 where: short stacking energy: -87.103 Base-Backbone interact. energy: -0.697 local terms energy: -124.724259 where: bonds (distance) C4'-P energy: -34.440 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -36.617 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -10.365 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: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -227.279537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.279537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.279537 (E_RNA) where: Base-Base interactions energy: -116.837 where: short stacking energy: -68.063 Base-Backbone interact. energy: -0.940 local terms energy: -109.502795 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -6.887 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: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -197.055061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.055061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.055061 (E_RNA) where: Base-Base interactions energy: -77.174 where: short stacking energy: -72.298 Base-Backbone interact. energy: -0.415 local terms energy: -119.465955 where: bonds (distance) C4'-P energy: -36.589 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -11.291 tors. eta vs tors. theta energy: -11.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -451.691516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.691516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.691516 (E_RNA) where: Base-Base interactions energy: -265.005 where: short stacking energy: -160.776 Base-Backbone interact. energy: -1.169 local terms energy: -185.517091 where: bonds (distance) C4'-P energy: -38.874 bonds (distance) P-C4' energy: -41.404 flat angles C4'-P-C4' energy: -40.930 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -38.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -421.214360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.214360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.214360 (E_RNA) where: Base-Base interactions energy: -255.991 where: short stacking energy: -128.041 Base-Backbone interact. energy: -2.260 local terms energy: -162.963103 where: bonds (distance) C4'-P energy: -40.549 bonds (distance) P-C4' energy: -36.879 flat angles C4'-P-C4' energy: -38.422 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -23.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -390.297971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.297971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.297971 (E_RNA) where: Base-Base interactions energy: -208.460 where: short stacking energy: -133.650 Base-Backbone interact. energy: -0.301 local terms energy: -181.536767 where: bonds (distance) C4'-P energy: -39.299 bonds (distance) P-C4' energy: -44.349 flat angles C4'-P-C4' energy: -42.054 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -36.308 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: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -496.381788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.381788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.381788 (E_RNA) where: Base-Base interactions energy: -319.387 where: short stacking energy: -147.313 Base-Backbone interact. energy: -1.300 local terms energy: -175.694933 where: bonds (distance) C4'-P energy: -35.730 bonds (distance) P-C4' energy: -40.343 flat angles C4'-P-C4' energy: -42.924 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -37.248 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: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -274.316771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.316771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.316771 (E_RNA) where: Base-Base interactions energy: -122.825 where: short stacking energy: -98.085 Base-Backbone interact. energy: -4.412 local terms energy: -147.080069 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -40.316 flat angles C4'-P-C4' energy: -38.961 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -19.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -342.038079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.038079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.038079 (E_RNA) where: Base-Base interactions energy: -193.236 where: short stacking energy: -101.999 Base-Backbone interact. energy: -1.777 local terms energy: -147.024920 where: bonds (distance) C4'-P energy: -32.033 bonds (distance) P-C4' energy: -41.138 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -15.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -302.463313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.463313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.463313 (E_RNA) where: Base-Base interactions energy: -156.597 where: short stacking energy: -95.491 Base-Backbone interact. energy: -1.018 local terms energy: -144.848528 where: bonds (distance) C4'-P energy: -32.080 bonds (distance) P-C4' energy: -35.817 flat angles C4'-P-C4' energy: -35.833 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -18.901 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: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -264.788239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.788239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.788239 (E_RNA) where: Base-Base interactions energy: -134.975 where: short stacking energy: -81.982 Base-Backbone interact. energy: -1.117 local terms energy: -128.695619 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -36.492 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -11.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -190.358443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.358443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.358443 (E_RNA) where: Base-Base interactions energy: -82.847 where: short stacking energy: -66.519 Base-Backbone interact. energy: 1.095 local terms energy: -108.606501 where: bonds (distance) C4'-P energy: -33.933 bonds (distance) P-C4' energy: -30.877 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -11.973 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: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -178.055904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.055904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.055904 (E_RNA) where: Base-Base interactions energy: -69.522 where: short stacking energy: -65.277 Base-Backbone interact. energy: -0.939 local terms energy: -107.594248 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -34.007 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -4.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -460.349339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.349339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.349339 (E_RNA) where: Base-Base interactions energy: -284.809 where: short stacking energy: -141.828 Base-Backbone interact. energy: -1.759 local terms energy: -173.780849 where: bonds (distance) C4'-P energy: -36.782 bonds (distance) P-C4' energy: -38.504 flat angles C4'-P-C4' energy: -42.282 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -33.126 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: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -443.225753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.225753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.225753 (E_RNA) where: Base-Base interactions energy: -252.940 where: short stacking energy: -154.269 Base-Backbone interact. energy: 0.006 local terms energy: -190.291163 where: bonds (distance) C4'-P energy: -37.761 bonds (distance) P-C4' energy: -41.283 flat angles C4'-P-C4' energy: -40.843 flat angles P-C4'-P energy: -29.446 tors. eta vs tors. theta energy: -40.957 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: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -500.778957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.778957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.778957 (E_RNA) where: Base-Base interactions energy: -326.854 where: short stacking energy: -150.481 Base-Backbone interact. energy: -0.334 local terms energy: -173.591188 where: bonds (distance) C4'-P energy: -37.682 bonds (distance) P-C4' energy: -36.911 flat angles C4'-P-C4' energy: -37.537 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -39.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -378.511866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.511866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.511866 (E_RNA) where: Base-Base interactions energy: -216.831 where: short stacking energy: -142.403 Base-Backbone interact. energy: 1.720 local terms energy: -163.400777 where: bonds (distance) C4'-P energy: -31.293 bonds (distance) P-C4' energy: -39.176 flat angles C4'-P-C4' energy: -39.545 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -30.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -417.705969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.705969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.705969 (E_RNA) where: Base-Base interactions energy: -263.795 where: short stacking energy: -115.480 Base-Backbone interact. energy: -1.299 local terms energy: -152.612321 where: bonds (distance) C4'-P energy: -31.846 bonds (distance) P-C4' energy: -35.832 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -27.123 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: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -274.948815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.948815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.948815 (E_RNA) where: Base-Base interactions energy: -138.430 where: short stacking energy: -87.903 Base-Backbone interact. energy: -1.222 local terms energy: -135.296841 where: bonds (distance) C4'-P energy: -38.267 bonds (distance) P-C4' energy: -35.303 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -13.403 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: 7, replica: 4 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -299.930294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.930294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.930294 (E_RNA) where: Base-Base interactions energy: -160.868 where: short stacking energy: -99.049 Base-Backbone interact. energy: 0.086 local terms energy: -139.148362 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -37.967 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -15.831 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: 8, replica: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -277.392309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.392309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.392309 (E_RNA) where: Base-Base interactions energy: -132.132 where: short stacking energy: -77.880 Base-Backbone interact. energy: -1.413 local terms energy: -143.847133 where: bonds (distance) C4'-P energy: -31.643 bonds (distance) P-C4' energy: -35.652 flat angles C4'-P-C4' energy: -35.376 flat angles P-C4'-P energy: -29.659 tors. eta vs tors. theta energy: -11.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -217.557591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.557591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.557591 (E_RNA) where: Base-Base interactions energy: -96.813 where: short stacking energy: -61.969 Base-Backbone interact. energy: -0.465 local terms energy: -120.279767 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -36.402 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -7.033 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: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -190.232818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.232818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.232818 (E_RNA) where: Base-Base interactions energy: -72.540 where: short stacking energy: -55.338 Base-Backbone interact. energy: 1.772 local terms energy: -119.465247 where: bonds (distance) C4'-P energy: -31.036 bonds (distance) P-C4' energy: -41.864 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -2.117 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: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -499.430453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.430453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.430453 (E_RNA) where: Base-Base interactions energy: -323.169 where: short stacking energy: -163.221 Base-Backbone interact. energy: -0.643 local terms energy: -175.618262 where: bonds (distance) C4'-P energy: -33.296 bonds (distance) P-C4' energy: -34.904 flat angles C4'-P-C4' energy: -38.654 flat angles P-C4'-P energy: -27.709 tors. eta vs tors. theta energy: -41.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -516.594751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.594751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.594751 (E_RNA) where: Base-Base interactions energy: -319.844 where: short stacking energy: -151.869 Base-Backbone interact. energy: -2.555 local terms energy: -194.196008 where: bonds (distance) C4'-P energy: -43.803 bonds (distance) P-C4' energy: -44.768 flat angles C4'-P-C4' energy: -37.735 flat angles P-C4'-P energy: -32.084 tors. eta vs tors. theta energy: -35.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -398.266057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.266057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.266057 (E_RNA) where: Base-Base interactions energy: -221.250 where: short stacking energy: -143.063 Base-Backbone interact. energy: -0.914 local terms energy: -176.102153 where: bonds (distance) C4'-P energy: -34.461 bonds (distance) P-C4' energy: -39.660 flat angles C4'-P-C4' energy: -38.426 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -39.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -447.671840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.671840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.671840 (E_RNA) where: Base-Base interactions energy: -289.312 where: short stacking energy: -131.241 Base-Backbone interact. energy: -1.686 local terms energy: -156.673918 where: bonds (distance) C4'-P energy: -33.607 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -40.738 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -27.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -360.930025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.930025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.930025 (E_RNA) where: Base-Base interactions energy: -213.817 where: short stacking energy: -112.096 Base-Backbone interact. energy: 1.895 local terms energy: -149.007538 where: bonds (distance) C4'-P energy: -36.356 bonds (distance) P-C4' energy: -40.061 flat angles C4'-P-C4' energy: -37.041 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -14.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -326.092947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.092947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.092947 (E_RNA) where: Base-Base interactions energy: -163.110 where: short stacking energy: -111.576 Base-Backbone interact. energy: 0.099 local terms energy: -163.081493 where: bonds (distance) C4'-P energy: -40.836 bonds (distance) P-C4' energy: -38.304 flat angles C4'-P-C4' energy: -38.777 flat angles P-C4'-P energy: -29.330 tors. eta vs tors. theta energy: -15.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -273.608558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.608558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.608558 (E_RNA) where: Base-Base interactions energy: -137.918 where: short stacking energy: -84.532 Base-Backbone interact. energy: -1.063 local terms energy: -134.626939 where: bonds (distance) C4'-P energy: -35.396 bonds (distance) P-C4' energy: -32.142 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -13.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -314.087205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.087205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.087205 (E_RNA) where: Base-Base interactions energy: -183.168 where: short stacking energy: -95.181 Base-Backbone interact. energy: -1.100 local terms energy: -129.819428 where: bonds (distance) C4'-P energy: -35.980 bonds (distance) P-C4' energy: -39.950 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -9.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -264.946373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.946373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.946373 (E_RNA) where: Base-Base interactions energy: -139.564 where: short stacking energy: -75.704 Base-Backbone interact. energy: 0.617 local terms energy: -125.998937 where: bonds (distance) C4'-P energy: -35.660 bonds (distance) P-C4' energy: -37.937 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -5.494 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: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -178.416784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.416784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.416784 (E_RNA) where: Base-Base interactions energy: -84.041 where: short stacking energy: -61.668 Base-Backbone interact. energy: 2.121 local terms energy: -96.497237 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: 2.952 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: 8 Temperature: 0.900000 Total energy: -524.336743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.336743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.336743 (E_RNA) where: Base-Base interactions energy: -360.388 where: short stacking energy: -161.647 Base-Backbone interact. energy: -0.344 local terms energy: -163.604330 where: bonds (distance) C4'-P energy: -30.886 bonds (distance) P-C4' energy: -35.627 flat angles C4'-P-C4' energy: -36.165 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -36.956 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: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -463.204730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.204730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.204730 (E_RNA) where: Base-Base interactions energy: -285.915 where: short stacking energy: -142.494 Base-Backbone interact. energy: -1.336 local terms energy: -175.953900 where: bonds (distance) C4'-P energy: -35.846 bonds (distance) P-C4' energy: -40.199 flat angles C4'-P-C4' energy: -39.005 flat angles P-C4'-P energy: -27.913 tors. eta vs tors. theta energy: -32.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -469.584656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.584656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.584656 (E_RNA) where: Base-Base interactions energy: -298.811 where: short stacking energy: -152.003 Base-Backbone interact. energy: -2.114 local terms energy: -168.659716 where: bonds (distance) C4'-P energy: -35.520 bonds (distance) P-C4' energy: -38.663 flat angles C4'-P-C4' energy: -36.337 flat angles P-C4'-P energy: -29.596 tors. eta vs tors. theta energy: -28.544 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: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -370.892592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.892592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.892592 (E_RNA) where: Base-Base interactions energy: -212.365 where: short stacking energy: -139.550 Base-Backbone interact. energy: -0.084 local terms energy: -158.443401 where: bonds (distance) C4'-P energy: -40.960 bonds (distance) P-C4' energy: -34.720 flat angles C4'-P-C4' energy: -36.413 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -26.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -380.280493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.280493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.280493 (E_RNA) where: Base-Base interactions energy: -228.472 where: short stacking energy: -130.295 Base-Backbone interact. energy: -1.395 local terms energy: -150.413761 where: bonds (distance) C4'-P energy: -35.985 bonds (distance) P-C4' energy: -31.515 flat angles C4'-P-C4' energy: -36.037 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -23.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -393.285480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.285480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.285480 (E_RNA) where: Base-Base interactions energy: -237.306 where: short stacking energy: -122.861 Base-Backbone interact. energy: 0.039 local terms energy: -156.018416 where: bonds (distance) C4'-P energy: -38.095 bonds (distance) P-C4' energy: -33.349 flat angles C4'-P-C4' energy: -38.331 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -21.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -328.187681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.187681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.187681 (E_RNA) where: Base-Base interactions energy: -197.890 where: short stacking energy: -111.459 Base-Backbone interact. energy: -0.748 local terms energy: -129.550071 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -34.487 flat angles C4'-P-C4' energy: -37.874 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -15.213 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: 8, replica: 3 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -280.958660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.958660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.958660 (E_RNA) where: Base-Base interactions energy: -151.407 where: short stacking energy: -80.062 Base-Backbone interact. energy: 0.015 local terms energy: -129.566294 where: bonds (distance) C4'-P energy: -33.055 bonds (distance) P-C4' energy: -40.091 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -4.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -345.901713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.901713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.901713 (E_RNA) where: Base-Base interactions energy: -221.714 where: short stacking energy: -97.133 Base-Backbone interact. energy: -0.679 local terms energy: -123.508285 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -38.566 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -11.812 tors. eta vs tors. theta energy: -13.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -191.222640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.222640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.222640 (E_RNA) where: Base-Base interactions energy: -73.843 where: short stacking energy: -54.986 Base-Backbone interact. energy: -0.586 local terms energy: -116.794154 where: bonds (distance) C4'-P energy: -40.409 bonds (distance) P-C4' energy: -33.980 flat angles C4'-P-C4' energy: -21.799 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -5.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -567.614588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.614588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.614588 (E_RNA) where: Base-Base interactions energy: -379.648 where: short stacking energy: -175.521 Base-Backbone interact. energy: -0.343 local terms energy: -187.623825 where: bonds (distance) C4'-P energy: -36.058 bonds (distance) P-C4' energy: -42.265 flat angles C4'-P-C4' energy: -44.105 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -36.787 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: 5 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -449.245720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.245720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.245720 (E_RNA) where: Base-Base interactions energy: -268.895 where: short stacking energy: -128.631 Base-Backbone interact. energy: -1.833 local terms energy: -178.517807 where: bonds (distance) C4'-P energy: -41.513 bonds (distance) P-C4' energy: -40.668 flat angles C4'-P-C4' energy: -44.354 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -26.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -506.967462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.967462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.967462 (E_RNA) where: Base-Base interactions energy: -319.864 where: short stacking energy: -150.141 Base-Backbone interact. energy: -1.813 local terms energy: -185.290270 where: bonds (distance) C4'-P energy: -42.502 bonds (distance) P-C4' energy: -39.293 flat angles C4'-P-C4' energy: -37.864 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -39.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -456.750324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.750324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.750324 (E_RNA) where: Base-Base interactions energy: -282.820 where: short stacking energy: -148.228 Base-Backbone interact. energy: -1.098 local terms energy: -172.831426 where: bonds (distance) C4'-P energy: -35.756 bonds (distance) P-C4' energy: -39.877 flat angles C4'-P-C4' energy: -36.955 flat angles P-C4'-P energy: -24.745 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: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -321.703107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.703107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.703107 (E_RNA) where: Base-Base interactions energy: -173.809 where: short stacking energy: -125.206 Base-Backbone interact. energy: -1.601 local terms energy: -146.293125 where: bonds (distance) C4'-P energy: -33.035 bonds (distance) P-C4' energy: -36.702 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -21.892 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: 4 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -456.870972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.870972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.870972 (E_RNA) where: Base-Base interactions energy: -298.743 where: short stacking energy: -124.458 Base-Backbone interact. energy: -0.025 local terms energy: -158.102945 where: bonds (distance) C4'-P energy: -37.920 bonds (distance) P-C4' energy: -38.588 flat angles C4'-P-C4' energy: -39.166 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -28.505 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: 9 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -335.155073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.155073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.155073 (E_RNA) where: Base-Base interactions energy: -201.639 where: short stacking energy: -94.726 Base-Backbone interact. energy: 0.411 local terms energy: -133.926575 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -36.649 flat angles C4'-P-C4' energy: -34.828 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -16.394 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: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -387.991446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.991446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.991446 (E_RNA) where: Base-Base interactions energy: -227.118 where: short stacking energy: -109.512 Base-Backbone interact. energy: 0.234 local terms energy: -161.107979 where: bonds (distance) C4'-P energy: -33.812 bonds (distance) P-C4' energy: -41.360 flat angles C4'-P-C4' energy: -38.889 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -23.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -266.123015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.123015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.123015 (E_RNA) where: Base-Base interactions energy: -132.150 where: short stacking energy: -82.739 Base-Backbone interact. energy: -0.529 local terms energy: -133.443687 where: bonds (distance) C4'-P energy: -37.861 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -35.020 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -11.422 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: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -175.413877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.413877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.413877 (E_RNA) where: Base-Base interactions energy: -71.350 where: short stacking energy: -60.232 Base-Backbone interact. energy: -1.066 local terms energy: -102.998236 where: bonds (distance) C4'-P energy: -36.205 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -20.123 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -1.378 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: 7 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -542.341670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.341670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.341670 (E_RNA) where: Base-Base interactions energy: -364.431 where: short stacking energy: -169.235 Base-Backbone interact. energy: -1.300 local terms energy: -176.610450 where: bonds (distance) C4'-P energy: -35.078 bonds (distance) P-C4' energy: -40.319 flat angles C4'-P-C4' energy: -42.826 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -39.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -426.060038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.060038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.060038 (E_RNA) where: Base-Base interactions energy: -253.158 where: short stacking energy: -148.928 Base-Backbone interact. energy: -0.210 local terms energy: -172.691969 where: bonds (distance) C4'-P energy: -40.031 bonds (distance) P-C4' energy: -38.211 flat angles C4'-P-C4' energy: -41.778 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -25.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -477.353210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.353210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.353210 (E_RNA) where: Base-Base interactions energy: -294.051 where: short stacking energy: -150.645 Base-Backbone interact. energy: -0.391 local terms energy: -182.911610 where: bonds (distance) C4'-P energy: -32.874 bonds (distance) P-C4' energy: -38.951 flat angles C4'-P-C4' energy: -44.715 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -39.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -485.475655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.475655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.475655 (E_RNA) where: Base-Base interactions energy: -312.741 where: short stacking energy: -159.129 Base-Backbone interact. energy: -0.553 local terms energy: -172.181866 where: bonds (distance) C4'-P energy: -35.537 bonds (distance) P-C4' energy: -41.962 flat angles C4'-P-C4' energy: -35.190 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -37.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -523.475175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.475175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.475175 (E_RNA) where: Base-Base interactions energy: -345.619 where: short stacking energy: -163.197 Base-Backbone interact. energy: -1.484 local terms energy: -176.372020 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -33.927 flat angles C4'-P-C4' energy: -35.496 flat angles P-C4'-P energy: -29.291 tors. eta vs tors. theta energy: -47.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -281.970400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.970400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.970400 (E_RNA) where: Base-Base interactions energy: -136.886 where: short stacking energy: -82.700 Base-Backbone interact. energy: 0.129 local terms energy: -145.213105 where: bonds (distance) C4'-P energy: -37.266 bonds (distance) P-C4' energy: -39.638 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -16.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -413.712076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.712076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.712076 (E_RNA) where: Base-Base interactions energy: -248.602 where: short stacking energy: -128.382 Base-Backbone interact. energy: -1.083 local terms energy: -164.027198 where: bonds (distance) C4'-P energy: -36.363 bonds (distance) P-C4' energy: -40.752 flat angles C4'-P-C4' energy: -35.260 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -28.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -345.876857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.876857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.876857 (E_RNA) where: Base-Base interactions energy: -211.358 where: short stacking energy: -94.244 Base-Backbone interact. energy: -1.006 local terms energy: -133.513295 where: bonds (distance) C4'-P energy: -34.455 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -15.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -265.060177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.060177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.060177 (E_RNA) where: Base-Base interactions energy: -129.388 where: short stacking energy: -72.570 Base-Backbone interact. energy: -1.666 local terms energy: -134.006264 where: bonds (distance) C4'-P energy: -33.454 bonds (distance) P-C4' energy: -35.802 flat angles C4'-P-C4' energy: -35.887 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -4.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -175.948115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.948115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.948115 (E_RNA) where: Base-Base interactions energy: -63.278 where: short stacking energy: -49.463 Base-Backbone interact. energy: -0.944 local terms energy: -111.725298 where: bonds (distance) C4'-P energy: -29.139 bonds (distance) P-C4' energy: -37.679 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: 5.311 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: 1, replica: 7 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -547.532768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.532768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.532768 (E_RNA) where: Base-Base interactions energy: -365.824 where: short stacking energy: -154.262 Base-Backbone interact. energy: -1.301 local terms energy: -180.408046 where: bonds (distance) C4'-P energy: -30.356 bonds (distance) P-C4' energy: -47.434 flat angles C4'-P-C4' energy: -43.289 flat angles P-C4'-P energy: -23.083 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: 2, replica: 2 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -513.454243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.454243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.454243 (E_RNA) where: Base-Base interactions energy: -318.044 where: short stacking energy: -174.007 Base-Backbone interact. energy: 1.250 local terms energy: -196.660087 where: bonds (distance) C4'-P energy: -38.598 bonds (distance) P-C4' energy: -38.616 flat angles C4'-P-C4' energy: -45.670 flat angles P-C4'-P energy: -31.205 tors. eta vs tors. theta energy: -42.571 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: 11 Temperature: 1.000000 Total energy: -400.508531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.508531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.508531 (E_RNA) where: Base-Base interactions energy: -242.233 where: short stacking energy: -126.820 Base-Backbone interact. energy: 2.321 local terms energy: -160.596533 where: bonds (distance) C4'-P energy: -38.042 bonds (distance) P-C4' energy: -35.040 flat angles C4'-P-C4' energy: -43.880 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -22.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -517.003590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.003590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.003590 (E_RNA) where: Base-Base interactions energy: -342.854 where: short stacking energy: -152.954 Base-Backbone interact. energy: -0.098 local terms energy: -174.052033 where: bonds (distance) C4'-P energy: -32.696 bonds (distance) P-C4' energy: -36.601 flat angles C4'-P-C4' energy: -38.476 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -40.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -455.629668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.629668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.629668 (E_RNA) where: Base-Base interactions energy: -288.583 where: short stacking energy: -149.116 Base-Backbone interact. energy: -1.833 local terms energy: -165.214164 where: bonds (distance) C4'-P energy: -35.621 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -27.924 tors. eta vs tors. theta energy: -39.984 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: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -413.972458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.972458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.972458 (E_RNA) where: Base-Base interactions energy: -262.203 where: short stacking energy: -129.778 Base-Backbone interact. energy: -0.925 local terms energy: -150.845111 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -33.218 flat angles C4'-P-C4' energy: -38.846 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -29.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -267.079818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.079818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.079818 (E_RNA) where: Base-Base interactions energy: -131.595 where: short stacking energy: -84.862 Base-Backbone interact. energy: -0.715 local terms energy: -134.770369 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -31.817 flat angles C4'-P-C4' energy: -42.146 flat angles P-C4'-P energy: -28.033 tors. eta vs tors. theta energy: -4.536 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: 11 Temperature: 1.250000 Total energy: -359.746996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.746996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.746996 (E_RNA) where: Base-Base interactions energy: -229.788 where: short stacking energy: -93.243 Base-Backbone interact. energy: -0.495 local terms energy: -129.464314 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -33.561 flat angles C4'-P-C4' energy: -34.782 flat angles P-C4'-P energy: -23.450 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: 9, replica: 3 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -272.931014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.931014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.931014 (E_RNA) where: Base-Base interactions energy: -135.609 where: short stacking energy: -87.593 Base-Backbone interact. energy: -0.619 local terms energy: -136.702959 where: bonds (distance) C4'-P energy: -35.440 bonds (distance) P-C4' energy: -37.986 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -15.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -198.113154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.113154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.113154 (E_RNA) where: Base-Base interactions energy: -78.010 where: short stacking energy: -62.517 Base-Backbone interact. energy: -0.229 local terms energy: -119.874318 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -38.048 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -5.344 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: 1, replica: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -554.903273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.903273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.903273 (E_RNA) where: Base-Base interactions energy: -366.025 where: short stacking energy: -152.537 Base-Backbone interact. energy: 0.907 local terms energy: -189.785274 where: bonds (distance) C4'-P energy: -36.554 bonds (distance) P-C4' energy: -39.900 flat angles C4'-P-C4' energy: -40.108 flat angles P-C4'-P energy: -34.878 tors. eta vs tors. theta energy: -38.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -560.037022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.037022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.037022 (E_RNA) where: Base-Base interactions energy: -364.014 where: short stacking energy: -190.395 Base-Backbone interact. energy: -0.997 local terms energy: -195.025240 where: bonds (distance) C4'-P energy: -35.709 bonds (distance) P-C4' energy: -35.040 flat angles C4'-P-C4' energy: -42.552 flat angles P-C4'-P energy: -30.710 tors. eta vs tors. theta energy: -51.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -543.875598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.875598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.875598 (E_RNA) where: Base-Base interactions energy: -351.464 where: short stacking energy: -153.264 Base-Backbone interact. energy: -1.042 local terms energy: -191.369543 where: bonds (distance) C4'-P energy: -34.562 bonds (distance) P-C4' energy: -46.248 flat angles C4'-P-C4' energy: -38.967 flat angles P-C4'-P energy: -35.854 tors. eta vs tors. theta energy: -35.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -422.983561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.983561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.983561 (E_RNA) where: Base-Base interactions energy: -264.064 where: short stacking energy: -129.723 Base-Backbone interact. energy: -2.010 local terms energy: -156.909291 where: bonds (distance) C4'-P energy: -31.980 bonds (distance) P-C4' energy: -36.160 flat angles C4'-P-C4' energy: -34.906 flat angles P-C4'-P energy: -28.796 tors. eta vs tors. theta energy: -25.066 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: 6 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -437.315049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.315049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.315049 (E_RNA) where: Base-Base interactions energy: -279.587 where: short stacking energy: -135.035 Base-Backbone interact. energy: -0.886 local terms energy: -156.842140 where: bonds (distance) C4'-P energy: -36.274 bonds (distance) P-C4' energy: -36.369 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -29.151 tors. eta vs tors. theta energy: -24.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -425.334447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.334447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.334447 (E_RNA) where: Base-Base interactions energy: -275.455 where: short stacking energy: -125.106 Base-Backbone interact. energy: 0.706 local terms energy: -150.584744 where: bonds (distance) C4'-P energy: -33.720 bonds (distance) P-C4' energy: -32.216 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -29.033 tors. eta vs tors. theta energy: -26.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -472.066262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.066262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.066262 (E_RNA) where: Base-Base interactions energy: -312.863 where: short stacking energy: -130.860 Base-Backbone interact. energy: -0.983 local terms energy: -158.219753 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -33.472 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -32.770 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: 1 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -271.866292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.866292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.866292 (E_RNA) where: Base-Base interactions energy: -145.306 where: short stacking energy: -66.912 Base-Backbone interact. energy: -1.332 local terms energy: -125.228786 where: bonds (distance) C4'-P energy: -44.619 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -4.160 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: 3 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -264.367711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.367711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.367711 (E_RNA) where: Base-Base interactions energy: -141.558 where: short stacking energy: -84.863 Base-Backbone interact. energy: -1.084 local terms energy: -121.726317 where: bonds (distance) C4'-P energy: -39.324 bonds (distance) P-C4' energy: -33.150 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -11.225 tors. eta vs tors. theta energy: -9.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -166.319978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.319978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.319978 (E_RNA) where: Base-Base interactions energy: -66.284 where: short stacking energy: -60.422 Base-Backbone interact. energy: 0.709 local terms energy: -100.745006 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -36.024 flat angles C4'-P-C4' energy: -37.231 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: 9.012 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: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -585.342224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.342224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.342224 (E_RNA) where: Base-Base interactions energy: -387.037 where: short stacking energy: -160.999 Base-Backbone interact. energy: -1.249 local terms energy: -197.056026 where: bonds (distance) C4'-P energy: -41.926 bonds (distance) P-C4' energy: -43.419 flat angles C4'-P-C4' energy: -41.546 flat angles P-C4'-P energy: -29.358 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: 2, replica: 2 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -566.955630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.955630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.955630 (E_RNA) where: Base-Base interactions energy: -359.161 where: short stacking energy: -179.806 Base-Backbone interact. energy: -0.274 local terms energy: -207.520032 where: bonds (distance) C4'-P energy: -37.427 bonds (distance) P-C4' energy: -38.453 flat angles C4'-P-C4' energy: -43.608 flat angles P-C4'-P energy: -35.540 tors. eta vs tors. theta energy: -52.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -542.384755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.384755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.384755 (E_RNA) where: Base-Base interactions energy: -371.718 where: short stacking energy: -158.812 Base-Backbone interact. energy: -1.034 local terms energy: -169.633622 where: bonds (distance) C4'-P energy: -35.933 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -44.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -464.762265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.762265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.762265 (E_RNA) where: Base-Base interactions energy: -305.817 where: short stacking energy: -150.714 Base-Backbone interact. energy: -0.307 local terms energy: -158.638091 where: bonds (distance) C4'-P energy: -33.633 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -44.648 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -32.332 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: 5 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -396.383180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.383180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.383180 (E_RNA) where: Base-Base interactions energy: -252.884 where: short stacking energy: -129.864 Base-Backbone interact. energy: -1.739 local terms energy: -141.759831 where: bonds (distance) C4'-P energy: -33.909 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -21.079 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: 9 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -491.188326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.188326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.188326 (E_RNA) where: Base-Base interactions energy: -318.269 where: short stacking energy: -157.096 Base-Backbone interact. energy: 1.289 local terms energy: -174.207774 where: bonds (distance) C4'-P energy: -33.848 bonds (distance) P-C4' energy: -35.349 flat angles C4'-P-C4' energy: -37.160 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -47.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -432.430201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.430201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.430201 (E_RNA) where: Base-Base interactions energy: -288.550 where: short stacking energy: -130.320 Base-Backbone interact. energy: -1.628 local terms energy: -142.252185 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -31.346 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -28.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -299.065760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.065760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.065760 (E_RNA) where: Base-Base interactions energy: -158.881 where: short stacking energy: -92.223 Base-Backbone interact. energy: -1.979 local terms energy: -138.205984 where: bonds (distance) C4'-P energy: -36.489 bonds (distance) P-C4' energy: -34.921 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -18.233 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: 1 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -282.290646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.290646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.290646 (E_RNA) where: Base-Base interactions energy: -157.363 where: short stacking energy: -81.117 Base-Backbone interact. energy: -0.236 local terms energy: -124.691986 where: bonds (distance) C4'-P energy: -31.800 bonds (distance) P-C4' energy: -36.228 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -19.683 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: 10, replica: 10 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -200.254875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.254875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.254875 (E_RNA) where: Base-Base interactions energy: -76.670 where: short stacking energy: -72.240 Base-Backbone interact. energy: 0.847 local terms energy: -124.432512 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -38.605 flat angles C4'-P-C4' energy: -35.096 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -5.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -574.685609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.685609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.685609 (E_RNA) where: Base-Base interactions energy: -390.535 where: short stacking energy: -171.451 Base-Backbone interact. energy: -1.075 local terms energy: -183.076367 where: bonds (distance) C4'-P energy: -34.488 bonds (distance) P-C4' energy: -40.856 flat angles C4'-P-C4' energy: -35.204 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -44.893 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: 2, replica: 2 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -554.610285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.610285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.610285 (E_RNA) where: Base-Base interactions energy: -366.382 where: short stacking energy: -181.639 Base-Backbone interact. energy: -0.960 local terms energy: -187.267965 where: bonds (distance) C4'-P energy: -35.947 bonds (distance) P-C4' energy: -35.208 flat angles C4'-P-C4' energy: -40.331 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -554.592280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.592280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.592280 (E_RNA) where: Base-Base interactions energy: -365.635 where: short stacking energy: -174.527 Base-Backbone interact. energy: -0.069 local terms energy: -188.888278 where: bonds (distance) C4'-P energy: -36.466 bonds (distance) P-C4' energy: -40.988 flat angles C4'-P-C4' energy: -39.491 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -45.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -437.275557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.275557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.275557 (E_RNA) where: Base-Base interactions energy: -269.582 where: short stacking energy: -148.941 Base-Backbone interact. energy: -2.009 local terms energy: -165.684400 where: bonds (distance) C4'-P energy: -31.317 bonds (distance) P-C4' energy: -36.211 flat angles C4'-P-C4' energy: -42.346 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -33.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -529.050722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.050722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.050722 (E_RNA) where: Base-Base interactions energy: -358.463 where: short stacking energy: -148.232 Base-Backbone interact. energy: -2.069 local terms energy: -168.519047 where: bonds (distance) C4'-P energy: -42.813 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -39.228 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: 5 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -356.537739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.537739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.537739 (E_RNA) where: Base-Base interactions energy: -206.950 where: short stacking energy: -92.058 Base-Backbone interact. energy: -0.560 local terms energy: -149.027549 where: bonds (distance) C4'-P energy: -36.355 bonds (distance) P-C4' energy: -40.625 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -27.053 tors. eta vs tors. theta energy: -12.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -451.455738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.455738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.455738 (E_RNA) where: Base-Base interactions energy: -304.325 where: short stacking energy: -138.590 Base-Backbone interact. energy: 1.157 local terms energy: -148.288007 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -35.395 flat angles C4'-P-C4' energy: -38.512 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -34.430 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: 3 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -282.278313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.278313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.278313 (E_RNA) where: Base-Base interactions energy: -151.102 where: short stacking energy: -81.877 Base-Backbone interact. energy: 1.306 local terms energy: -132.482316 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -33.055 flat angles C4'-P-C4' energy: -38.478 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -16.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -278.447734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.447734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.447734 (E_RNA) where: Base-Base interactions energy: -149.801 where: short stacking energy: -78.849 Base-Backbone interact. energy: -0.316 local terms energy: -128.330239 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -33.313 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -13.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -187.381628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.381628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.381628 (E_RNA) where: Base-Base interactions energy: -80.969 where: short stacking energy: -73.474 Base-Backbone interact. energy: -0.760 local terms energy: -105.653315 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: 0.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -575.028194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.028194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.028194 (E_RNA) where: Base-Base interactions energy: -395.040 where: short stacking energy: -166.417 Base-Backbone interact. energy: -1.458 local terms energy: -178.530223 where: bonds (distance) C4'-P energy: -38.716 bonds (distance) P-C4' energy: -38.352 flat angles C4'-P-C4' energy: -39.803 flat angles P-C4'-P energy: -27.494 tors. eta vs tors. theta energy: -34.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -612.595286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.595286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.595286 (E_RNA) where: Base-Base interactions energy: -425.152 where: short stacking energy: -171.580 Base-Backbone interact. energy: 0.013 local terms energy: -187.456032 where: bonds (distance) C4'-P energy: -40.263 bonds (distance) P-C4' energy: -33.525 flat angles C4'-P-C4' energy: -38.773 flat angles P-C4'-P energy: -30.458 tors. eta vs tors. theta energy: -44.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -537.261163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.261163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.261163 (E_RNA) where: Base-Base interactions energy: -346.050 where: short stacking energy: -176.629 Base-Backbone interact. energy: -0.682 local terms energy: -190.529392 where: bonds (distance) C4'-P energy: -37.603 bonds (distance) P-C4' energy: -33.669 flat angles C4'-P-C4' energy: -38.115 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -54.075 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: 4, replica: 9 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -542.796349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.796349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.796349 (E_RNA) where: Base-Base interactions energy: -368.043 where: short stacking energy: -146.221 Base-Backbone interact. energy: -0.563 local terms energy: -174.189852 where: bonds (distance) C4'-P energy: -36.704 bonds (distance) P-C4' energy: -39.709 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -29.317 tors. eta vs tors. theta energy: -36.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -432.213630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.213630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.213630 (E_RNA) where: Base-Base interactions energy: -279.377 where: short stacking energy: -119.867 Base-Backbone interact. energy: -1.244 local terms energy: -151.592936 where: bonds (distance) C4'-P energy: -37.106 bonds (distance) P-C4' energy: -40.482 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -22.380 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: 6, replica: 8 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -440.391389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.391389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.391389 (E_RNA) where: Base-Base interactions energy: -283.307 where: short stacking energy: -135.646 Base-Backbone interact. energy: -0.310 local terms energy: -156.774480 where: bonds (distance) C4'-P energy: -35.744 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -40.842 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -31.171 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: 5 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -357.583395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.583395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.583395 (E_RNA) where: Base-Base interactions energy: -208.635 where: short stacking energy: -106.261 Base-Backbone interact. energy: -1.588 local terms energy: -147.359885 where: bonds (distance) C4'-P energy: -31.781 bonds (distance) P-C4' energy: -36.473 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -28.256 tors. eta vs tors. theta energy: -16.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -298.611003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.611003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.611003 (E_RNA) where: Base-Base interactions energy: -165.830 where: short stacking energy: -108.818 Base-Backbone interact. energy: 2.510 local terms energy: -135.290963 where: bonds (distance) C4'-P energy: -31.271 bonds (distance) P-C4' energy: -33.922 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -28.707 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: 9, replica: 1 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -244.226490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.226490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.226490 (E_RNA) where: Base-Base interactions energy: -120.693 where: short stacking energy: -75.445 Base-Backbone interact. energy: 2.371 local terms energy: -125.904698 where: bonds (distance) C4'-P energy: -32.046 bonds (distance) P-C4' energy: -34.495 flat angles C4'-P-C4' energy: -34.748 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -6.384 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: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -201.850573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.850573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.850573 (E_RNA) where: Base-Base interactions energy: -78.630 where: short stacking energy: -73.318 Base-Backbone interact. energy: -0.205 local terms energy: -123.015780 where: bonds (distance) C4'-P energy: -33.888 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -13.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -630.346547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.346547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.346547 (E_RNA) where: Base-Base interactions energy: -427.604 where: short stacking energy: -191.715 Base-Backbone interact. energy: -0.766 local terms energy: -201.976103 where: bonds (distance) C4'-P energy: -39.672 bonds (distance) P-C4' energy: -45.367 flat angles C4'-P-C4' energy: -38.382 flat angles P-C4'-P energy: -29.454 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -569.041008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.041008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.041008 (E_RNA) where: Base-Base interactions energy: -386.933 where: short stacking energy: -160.149 Base-Backbone interact. energy: 1.298 local terms energy: -183.406052 where: bonds (distance) C4'-P energy: -38.988 bonds (distance) P-C4' energy: -39.719 flat angles C4'-P-C4' energy: -42.464 flat angles P-C4'-P energy: -31.278 tors. eta vs tors. theta energy: -30.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -564.473171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.473171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.473171 (E_RNA) where: Base-Base interactions energy: -383.446 where: short stacking energy: -163.621 Base-Backbone interact. energy: -0.887 local terms energy: -180.140039 where: bonds (distance) C4'-P energy: -34.123 bonds (distance) P-C4' energy: -33.670 flat angles C4'-P-C4' energy: -46.014 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -40.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -496.808250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.808250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.808250 (E_RNA) where: Base-Base interactions energy: -320.151 where: short stacking energy: -159.129 Base-Backbone interact. energy: -1.698 local terms energy: -174.959440 where: bonds (distance) C4'-P energy: -33.553 bonds (distance) P-C4' energy: -44.677 flat angles C4'-P-C4' energy: -34.870 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -44.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -472.640941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.640941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.640941 (E_RNA) where: Base-Base interactions energy: -317.458 where: short stacking energy: -131.593 Base-Backbone interact. energy: -0.473 local terms energy: -154.710189 where: bonds (distance) C4'-P energy: -31.309 bonds (distance) P-C4' energy: -35.884 flat angles C4'-P-C4' energy: -38.241 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -30.418 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: 8 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -467.758752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.758752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.758752 (E_RNA) where: Base-Base interactions energy: -299.793 where: short stacking energy: -128.908 Base-Backbone interact. energy: -1.196 local terms energy: -166.769238 where: bonds (distance) C4'-P energy: -37.337 bonds (distance) P-C4' energy: -36.894 flat angles C4'-P-C4' energy: -35.402 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -31.250 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: 7, replica: 5 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -336.955606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.955606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.955606 (E_RNA) where: Base-Base interactions energy: -190.215 where: short stacking energy: -86.903 Base-Backbone interact. energy: -1.760 local terms energy: -144.980840 where: bonds (distance) C4'-P energy: -31.908 bonds (distance) P-C4' energy: -36.349 flat angles C4'-P-C4' energy: -38.296 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -15.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -317.130528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.130528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.130528 (E_RNA) where: Base-Base interactions energy: -185.713 where: short stacking energy: -94.264 Base-Backbone interact. energy: -1.170 local terms energy: -130.248276 where: bonds (distance) C4'-P energy: -32.129 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -16.148 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: 1 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -302.086369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.086369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.086369 (E_RNA) where: Base-Base interactions energy: -182.155 where: short stacking energy: -97.891 Base-Backbone interact. energy: -0.418 local terms energy: -119.513838 where: bonds (distance) C4'-P energy: -30.054 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -10.829 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: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -178.498162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.498162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.498162 (E_RNA) where: Base-Base interactions energy: -57.442 where: short stacking energy: -57.434 Base-Backbone interact. energy: -0.028 local terms energy: -121.027883 where: bonds (distance) C4'-P energy: -34.084 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -28.519 tors. eta vs tors. theta energy: 4.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -627.125866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.125866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.125866 (E_RNA) where: Base-Base interactions energy: -421.933 where: short stacking energy: -178.296 Base-Backbone interact. energy: -1.411 local terms energy: -203.782079 where: bonds (distance) C4'-P energy: -40.969 bonds (distance) P-C4' energy: -45.087 flat angles C4'-P-C4' energy: -39.326 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -50.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -576.381663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.381663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.381663 (E_RNA) where: Base-Base interactions energy: -396.004 where: short stacking energy: -175.801 Base-Backbone interact. energy: 0.446 local terms energy: -180.824412 where: bonds (distance) C4'-P energy: -39.501 bonds (distance) P-C4' energy: -38.458 flat angles C4'-P-C4' energy: -39.047 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -39.202 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: 3, replica: 9 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -555.835281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.835281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.835281 (E_RNA) where: Base-Base interactions energy: -354.829 where: short stacking energy: -152.522 Base-Backbone interact. energy: -0.400 local terms energy: -200.606118 where: bonds (distance) C4'-P energy: -45.637 bonds (distance) P-C4' energy: -46.166 flat angles C4'-P-C4' energy: -37.809 flat angles P-C4'-P energy: -32.611 tors. eta vs tors. theta energy: -38.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -479.309578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.309578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.309578 (E_RNA) where: Base-Base interactions energy: -331.087 where: short stacking energy: -142.072 Base-Backbone interact. energy: -0.007 local terms energy: -148.215673 where: bonds (distance) C4'-P energy: -31.017 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -40.473 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -31.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -489.117676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.117676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.117676 (E_RNA) where: Base-Base interactions energy: -311.816 where: short stacking energy: -150.791 Base-Backbone interact. energy: -0.097 local terms energy: -177.204150 where: bonds (distance) C4'-P energy: -39.142 bonds (distance) P-C4' energy: -37.660 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -40.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -475.056974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.056974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.056974 (E_RNA) where: Base-Base interactions energy: -309.815 where: short stacking energy: -133.707 Base-Backbone interact. energy: -0.265 local terms energy: -164.976470 where: bonds (distance) C4'-P energy: -42.705 bonds (distance) P-C4' energy: -34.952 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -39.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -308.233856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.233856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.233856 (E_RNA) where: Base-Base interactions energy: -185.544 where: short stacking energy: -93.145 Base-Backbone interact. energy: -0.742 local terms energy: -121.948016 where: bonds (distance) C4'-P energy: -37.813 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -11.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -303.473810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.473810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.473810 (E_RNA) where: Base-Base interactions energy: -167.588 where: short stacking energy: -77.249 Base-Backbone interact. energy: 1.480 local terms energy: -137.366133 where: bonds (distance) C4'-P energy: -42.496 bonds (distance) P-C4' energy: -38.643 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -4.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -281.777451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.777451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.777451 (E_RNA) where: Base-Base interactions energy: -145.911 where: short stacking energy: -76.062 Base-Backbone interact. energy: -0.725 local terms energy: -135.141479 where: bonds (distance) C4'-P energy: -35.933 bonds (distance) P-C4' energy: -33.360 flat angles C4'-P-C4' energy: -37.035 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -6.482 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: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -172.662816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.662816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.662816 (E_RNA) where: Base-Base interactions energy: -70.771 where: short stacking energy: -36.878 Base-Backbone interact. energy: -0.722 local terms energy: -101.170304 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -39.368 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: 7.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -610.050717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.050717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.050717 (E_RNA) where: Base-Base interactions energy: -418.572 where: short stacking energy: -181.256 Base-Backbone interact. energy: 0.299 local terms energy: -191.777916 where: bonds (distance) C4'-P energy: -31.990 bonds (distance) P-C4' energy: -43.177 flat angles C4'-P-C4' energy: -41.823 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -48.754 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: 7 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -559.374935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.374935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.374935 (E_RNA) where: Base-Base interactions energy: -382.263 where: short stacking energy: -187.521 Base-Backbone interact. energy: 0.155 local terms energy: -177.267498 where: bonds (distance) C4'-P energy: -32.323 bonds (distance) P-C4' energy: -36.685 flat angles C4'-P-C4' energy: -44.046 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -47.347 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: 9 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -572.305470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.305470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.305470 (E_RNA) where: Base-Base interactions energy: -387.567 where: short stacking energy: -158.903 Base-Backbone interact. energy: -1.258 local terms energy: -183.481272 where: bonds (distance) C4'-P energy: -36.878 bonds (distance) P-C4' energy: -37.389 flat angles C4'-P-C4' energy: -38.745 flat angles P-C4'-P energy: -30.603 tors. eta vs tors. theta energy: -39.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -470.670915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.670915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.670915 (E_RNA) where: Base-Base interactions energy: -304.040 where: short stacking energy: -158.653 Base-Backbone interact. energy: -1.565 local terms energy: -165.066749 where: bonds (distance) C4'-P energy: -34.283 bonds (distance) P-C4' energy: -37.318 flat angles C4'-P-C4' energy: -37.341 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -35.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -466.833322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.833322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.833322 (E_RNA) where: Base-Base interactions energy: -303.802 where: short stacking energy: -137.239 Base-Backbone interact. energy: -0.985 local terms energy: -162.046310 where: bonds (distance) C4'-P energy: -39.438 bonds (distance) P-C4' energy: -33.568 flat angles C4'-P-C4' energy: -34.617 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -34.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -482.106983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.106983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.106983 (E_RNA) where: Base-Base interactions energy: -324.375 where: short stacking energy: -154.027 Base-Backbone interact. energy: -1.396 local terms energy: -156.336573 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -42.003 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -33.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -345.244550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.244550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.244550 (E_RNA) where: Base-Base interactions energy: -196.255 where: short stacking energy: -102.952 Base-Backbone interact. energy: -0.281 local terms energy: -148.708481 where: bonds (distance) C4'-P energy: -36.398 bonds (distance) P-C4' energy: -37.754 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -22.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -293.721117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.721117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.721117 (E_RNA) where: Base-Base interactions energy: -167.329 where: short stacking energy: -85.408 Base-Backbone interact. energy: 1.397 local terms energy: -127.789990 where: bonds (distance) C4'-P energy: -29.060 bonds (distance) P-C4' energy: -35.908 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -13.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -307.887966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.887966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.887966 (E_RNA) where: Base-Base interactions energy: -193.766 where: short stacking energy: -97.804 Base-Backbone interact. energy: 2.496 local terms energy: -116.618590 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -33.845 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -15.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -181.729395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.729395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.729395 (E_RNA) where: Base-Base interactions energy: -76.002 where: short stacking energy: -56.013 Base-Backbone interact. energy: -0.440 local terms energy: -105.287508 where: bonds (distance) C4'-P energy: -36.192 bonds (distance) P-C4' energy: -35.326 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: 4.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -619.095607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.095607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.095607 (E_RNA) where: Base-Base interactions energy: -418.870 where: short stacking energy: -194.725 Base-Backbone interact. energy: -0.097 local terms energy: -200.128639 where: bonds (distance) C4'-P energy: -37.956 bonds (distance) P-C4' energy: -45.708 flat angles C4'-P-C4' energy: -37.715 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -52.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -586.553220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.553220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.553220 (E_RNA) where: Base-Base interactions energy: -400.916 where: short stacking energy: -175.418 Base-Backbone interact. energy: -0.518 local terms energy: -185.119911 where: bonds (distance) C4'-P energy: -33.358 bonds (distance) P-C4' energy: -37.234 flat angles C4'-P-C4' energy: -40.821 flat angles P-C4'-P energy: -27.479 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: 3, replica: 7 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -554.320016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.320016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.320016 (E_RNA) where: Base-Base interactions energy: -374.761 where: short stacking energy: -168.317 Base-Backbone interact. energy: -1.107 local terms energy: -178.452197 where: bonds (distance) C4'-P energy: -39.420 bonds (distance) P-C4' energy: -36.458 flat angles C4'-P-C4' energy: -40.998 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -39.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -495.710272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.710272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.710272 (E_RNA) where: Base-Base interactions energy: -309.619 where: short stacking energy: -146.636 Base-Backbone interact. energy: -0.439 local terms energy: -185.651694 where: bonds (distance) C4'-P energy: -43.269 bonds (distance) P-C4' energy: -40.118 flat angles C4'-P-C4' energy: -41.527 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -35.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -451.372953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.372953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.372953 (E_RNA) where: Base-Base interactions energy: -301.673 where: short stacking energy: -138.343 Base-Backbone interact. energy: -0.103 local terms energy: -149.597155 where: bonds (distance) C4'-P energy: -33.625 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -34.950 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -33.879 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: 3 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -363.215248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.215248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.215248 (E_RNA) where: Base-Base interactions energy: -222.741 where: short stacking energy: -96.095 Base-Backbone interact. energy: -0.405 local terms energy: -140.068916 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -36.613 flat angles C4'-P-C4' energy: -35.481 flat angles P-C4'-P energy: -27.236 tors. eta vs tors. theta energy: -17.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -432.647055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.647055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.647055 (E_RNA) where: Base-Base interactions energy: -273.543 where: short stacking energy: -117.078 Base-Backbone interact. energy: -1.043 local terms energy: -158.061911 where: bonds (distance) C4'-P energy: -35.347 bonds (distance) P-C4' energy: -34.196 flat angles C4'-P-C4' energy: -40.300 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -30.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -301.482121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.482121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.482121 (E_RNA) where: Base-Base interactions energy: -167.384 where: short stacking energy: -90.647 Base-Backbone interact. energy: 0.442 local terms energy: -134.540029 where: bonds (distance) C4'-P energy: -39.884 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -21.867 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: 1 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -335.866101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.866101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.866101 (E_RNA) where: Base-Base interactions energy: -205.352 where: short stacking energy: -90.479 Base-Backbone interact. energy: 0.744 local terms energy: -131.258235 where: bonds (distance) C4'-P energy: -31.902 bonds (distance) P-C4' energy: -35.401 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -18.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -206.128180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.128180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.128180 (E_RNA) where: Base-Base interactions energy: -87.532 where: short stacking energy: -68.443 Base-Backbone interact. energy: -0.217 local terms energy: -118.379503 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -35.142 flat angles C4'-P-C4' energy: -34.847 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -1.880 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: 9 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -628.245082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.245082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.245082 (E_RNA) where: Base-Base interactions energy: -437.113 where: short stacking energy: -181.419 Base-Backbone interact. energy: -1.003 local terms energy: -190.128503 where: bonds (distance) C4'-P energy: -43.001 bonds (distance) P-C4' energy: -39.262 flat angles C4'-P-C4' energy: -37.378 flat angles P-C4'-P energy: -27.888 tors. eta vs tors. theta energy: -42.599 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: 2, replica: 4 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -624.928588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.928588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.928588 (E_RNA) where: Base-Base interactions energy: -429.512 where: short stacking energy: -200.136 Base-Backbone interact. energy: -1.146 local terms energy: -194.270661 where: bonds (distance) C4'-P energy: -33.333 bonds (distance) P-C4' energy: -42.144 flat angles C4'-P-C4' energy: -37.551 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -56.054 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: 3, replica: 8 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -515.091896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.091896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.091896 (E_RNA) where: Base-Base interactions energy: -341.099 where: short stacking energy: -165.345 Base-Backbone interact. energy: -0.123 local terms energy: -173.869903 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -45.217 flat angles P-C4'-P energy: -29.241 tors. eta vs tors. theta energy: -40.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -519.258915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.258915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.258915 (E_RNA) where: Base-Base interactions energy: -344.843 where: short stacking energy: -151.548 Base-Backbone interact. energy: 3.686 local terms energy: -178.101429 where: bonds (distance) C4'-P energy: -41.154 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -37.331 flat angles P-C4'-P energy: -28.893 tors. eta vs tors. theta energy: -37.928 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: 6 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -457.464002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.464002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.464002 (E_RNA) where: Base-Base interactions energy: -315.556 where: short stacking energy: -117.411 Base-Backbone interact. energy: -1.543 local terms energy: -140.364747 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -35.968 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -24.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -348.155705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.155705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.155705 (E_RNA) where: Base-Base interactions energy: -201.822 where: short stacking energy: -92.975 Base-Backbone interact. energy: -0.685 local terms energy: -145.648288 where: bonds (distance) C4'-P energy: -35.561 bonds (distance) P-C4' energy: -37.993 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -22.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -447.104921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.104921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.104921 (E_RNA) where: Base-Base interactions energy: -291.929 where: short stacking energy: -121.497 Base-Backbone interact. energy: -0.490 local terms energy: -154.685944 where: bonds (distance) C4'-P energy: -31.969 bonds (distance) P-C4' energy: -31.279 flat angles C4'-P-C4' energy: -45.008 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -25.942 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: 5 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -282.932307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.932307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.932307 (E_RNA) where: Base-Base interactions energy: -144.451 where: short stacking energy: -93.250 Base-Backbone interact. energy: -1.107 local terms energy: -137.374301 where: bonds (distance) C4'-P energy: -32.328 bonds (distance) P-C4' energy: -32.512 flat angles C4'-P-C4' energy: -34.483 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -11.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -332.761749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.761749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.761749 (E_RNA) where: Base-Base interactions energy: -193.090 where: short stacking energy: -89.096 Base-Backbone interact. energy: -0.319 local terms energy: -139.353372 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -42.717 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -29.143 tors. eta vs tors. theta energy: -14.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -174.186506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.186506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.186506 (E_RNA) where: Base-Base interactions energy: -55.762 where: short stacking energy: -50.058 Base-Backbone interact. energy: 0.178 local terms energy: -118.602860 where: bonds (distance) C4'-P energy: -38.384 bonds (distance) P-C4' energy: -32.881 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: 0.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -617.030727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.030727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.030727 (E_RNA) where: Base-Base interactions energy: -437.117 where: short stacking energy: -180.993 Base-Backbone interact. energy: -1.862 local terms energy: -178.051188 where: bonds (distance) C4'-P energy: -33.464 bonds (distance) P-C4' energy: -38.863 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -53.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -623.089304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.089304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.089304 (E_RNA) where: Base-Base interactions energy: -427.697 where: short stacking energy: -185.535 Base-Backbone interact. energy: -0.271 local terms energy: -195.122197 where: bonds (distance) C4'-P energy: -35.405 bonds (distance) P-C4' energy: -39.852 flat angles C4'-P-C4' energy: -36.784 flat angles P-C4'-P energy: -29.365 tors. eta vs tors. theta energy: -53.717 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: 8 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -525.876233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.876233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.876233 (E_RNA) where: Base-Base interactions energy: -349.333 where: short stacking energy: -167.862 Base-Backbone interact. energy: -0.127 local terms energy: -176.415906 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -32.590 flat angles C4'-P-C4' energy: -39.567 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -49.064 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: 6 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -423.168500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.168500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.168500 (E_RNA) where: Base-Base interactions energy: -266.152 where: short stacking energy: -120.152 Base-Backbone interact. energy: 4.408 local terms energy: -161.425019 where: bonds (distance) C4'-P energy: -34.450 bonds (distance) P-C4' energy: -37.290 flat angles C4'-P-C4' energy: -36.468 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -28.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -448.176754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.176754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.176754 (E_RNA) where: Base-Base interactions energy: -289.961 where: short stacking energy: -139.467 Base-Backbone interact. energy: 1.687 local terms energy: -159.902480 where: bonds (distance) C4'-P energy: -33.342 bonds (distance) P-C4' energy: -40.556 flat angles C4'-P-C4' energy: -40.677 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -25.879 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: 2 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -480.350698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.350698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.350698 (E_RNA) where: Base-Base interactions energy: -324.928 where: short stacking energy: -150.327 Base-Backbone interact. energy: 1.593 local terms energy: -157.016312 where: bonds (distance) C4'-P energy: -34.007 bonds (distance) P-C4' energy: -33.895 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -30.080 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: 7, replica: 3 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -309.689258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.689258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.689258 (E_RNA) where: Base-Base interactions energy: -163.152 where: short stacking energy: -80.814 Base-Backbone interact. energy: -0.495 local terms energy: -146.042360 where: bonds (distance) C4'-P energy: -35.615 bonds (distance) P-C4' energy: -42.654 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -11.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -331.918403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.918403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.918403 (E_RNA) where: Base-Base interactions energy: -213.023 where: short stacking energy: -103.777 Base-Backbone interact. energy: -0.484 local terms energy: -118.411516 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -33.227 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -11.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -296.867865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.867865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.867865 (E_RNA) where: Base-Base interactions energy: -155.706 where: short stacking energy: -91.278 Base-Backbone interact. energy: -0.798 local terms energy: -140.363732 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -38.716 flat angles C4'-P-C4' energy: -41.052 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -8.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -163.780808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.780808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.780808 (E_RNA) where: Base-Base interactions energy: -58.318 where: short stacking energy: -55.276 Base-Backbone interact. energy: 0.823 local terms energy: -106.286256 where: bonds (distance) C4'-P energy: -36.288 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -8.699 tors. eta vs tors. theta energy: -5.772 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: 1, replica: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -642.167671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.167671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.167671 (E_RNA) where: Base-Base interactions energy: -441.347 where: short stacking energy: -171.921 Base-Backbone interact. energy: -1.674 local terms energy: -199.146861 where: bonds (distance) C4'-P energy: -45.781 bonds (distance) P-C4' energy: -39.308 flat angles C4'-P-C4' energy: -41.199 flat angles P-C4'-P energy: -28.084 tors. eta vs tors. theta energy: -44.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -643.944164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.944164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.944164 (E_RNA) where: Base-Base interactions energy: -457.064 where: short stacking energy: -185.309 Base-Backbone interact. energy: -0.108 local terms energy: -186.772476 where: bonds (distance) C4'-P energy: -30.617 bonds (distance) P-C4' energy: -40.001 flat angles C4'-P-C4' energy: -40.813 flat angles P-C4'-P energy: -28.703 tors. eta vs tors. theta energy: -46.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -522.357601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.357601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.357601 (E_RNA) where: Base-Base interactions energy: -330.507 where: short stacking energy: -166.532 Base-Backbone interact. energy: -1.274 local terms energy: -190.576707 where: bonds (distance) C4'-P energy: -31.734 bonds (distance) P-C4' energy: -42.216 flat angles C4'-P-C4' energy: -46.435 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -43.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -461.412321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.412321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.412321 (E_RNA) where: Base-Base interactions energy: -293.672 where: short stacking energy: -132.575 Base-Backbone interact. energy: -0.283 local terms energy: -167.458103 where: bonds (distance) C4'-P energy: -33.661 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -39.389 flat angles P-C4'-P energy: -31.237 tors. eta vs tors. theta energy: -34.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -516.251338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.251338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.251338 (E_RNA) where: Base-Base interactions energy: -351.187 where: short stacking energy: -160.874 Base-Backbone interact. energy: 0.245 local terms energy: -165.308410 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -37.005 flat angles C4'-P-C4' energy: -42.168 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -37.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -494.212102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.212102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.212102 (E_RNA) where: Base-Base interactions energy: -329.206 where: short stacking energy: -148.307 Base-Backbone interact. energy: -0.924 local terms energy: -164.081413 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -37.205 flat angles C4'-P-C4' energy: -35.852 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -40.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -436.379005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.379005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.379005 (E_RNA) where: Base-Base interactions energy: -290.182 where: short stacking energy: -119.737 Base-Backbone interact. energy: -0.490 local terms energy: -145.707337 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -37.688 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -23.075 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: 3 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -318.681747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.681747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.681747 (E_RNA) where: Base-Base interactions energy: -193.944 where: short stacking energy: -105.757 Base-Backbone interact. energy: 2.517 local terms energy: -127.254390 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -33.471 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -14.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -300.382575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.382575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.382575 (E_RNA) where: Base-Base interactions energy: -168.171 where: short stacking energy: -94.497 Base-Backbone interact. energy: 1.914 local terms energy: -134.126271 where: bonds (distance) C4'-P energy: -41.201 bonds (distance) P-C4' energy: -34.684 flat angles C4'-P-C4' energy: -37.083 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -9.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -202.071852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.071852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.071852 (E_RNA) where: Base-Base interactions energy: -91.665 where: short stacking energy: -70.292 Base-Backbone interact. energy: -0.847 local terms energy: -109.559402 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -31.606 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -4.326 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: 1, replica: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -644.448889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.448889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.448889 (E_RNA) where: Base-Base interactions energy: -452.321 where: short stacking energy: -187.742 Base-Backbone interact. energy: 0.015 local terms energy: -192.142303 where: bonds (distance) C4'-P energy: -40.569 bonds (distance) P-C4' energy: -37.495 flat angles C4'-P-C4' energy: -38.776 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -50.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -651.609807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.609807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.609807 (E_RNA) where: Base-Base interactions energy: -456.759 where: short stacking energy: -183.894 Base-Backbone interact. energy: -2.501 local terms energy: -192.349298 where: bonds (distance) C4'-P energy: -38.713 bonds (distance) P-C4' energy: -36.479 flat angles C4'-P-C4' energy: -39.802 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -49.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -538.999771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.999771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.999771 (E_RNA) where: Base-Base interactions energy: -353.327 where: short stacking energy: -153.866 Base-Backbone interact. energy: -2.024 local terms energy: -183.648893 where: bonds (distance) C4'-P energy: -38.716 bonds (distance) P-C4' energy: -35.423 flat angles C4'-P-C4' energy: -41.675 flat angles P-C4'-P energy: -30.718 tors. eta vs tors. theta energy: -37.117 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: 4, replica: 7 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -557.381531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.381531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.381531 (E_RNA) where: Base-Base interactions energy: -373.634 where: short stacking energy: -161.131 Base-Backbone interact. energy: -1.070 local terms energy: -182.677375 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -44.737 flat angles C4'-P-C4' energy: -43.186 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -41.896 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: 5, replica: 6 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -468.030365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.030365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.030365 (E_RNA) where: Base-Base interactions energy: -303.155 where: short stacking energy: -156.355 Base-Backbone interact. energy: -0.758 local terms energy: -164.116855 where: bonds (distance) C4'-P energy: -32.853 bonds (distance) P-C4' energy: -38.439 flat angles C4'-P-C4' energy: -36.371 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -35.385 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: 23 Temperature: 1.150000 Total energy: -466.450698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.450698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.450698 (E_RNA) where: Base-Base interactions energy: -299.415 where: short stacking energy: -137.509 Base-Backbone interact. energy: -3.302 local terms energy: -163.733309 where: bonds (distance) C4'-P energy: -34.300 bonds (distance) P-C4' energy: -38.927 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -30.271 tors. eta vs tors. theta energy: -28.273 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: 7, replica: 2 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -473.759126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.759126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.759126 (E_RNA) where: Base-Base interactions energy: -309.009 where: short stacking energy: -147.619 Base-Backbone interact. energy: -0.070 local terms energy: -164.679563 where: bonds (distance) C4'-P energy: -36.981 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -41.257 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -32.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -298.527984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.527984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.527984 (E_RNA) where: Base-Base interactions energy: -172.704 where: short stacking energy: -79.570 Base-Backbone interact. energy: -1.469 local terms energy: -124.355903 where: bonds (distance) C4'-P energy: -30.696 bonds (distance) P-C4' energy: -34.618 flat angles C4'-P-C4' energy: -36.480 flat angles P-C4'-P energy: -12.476 tors. eta vs tors. theta energy: -10.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -277.583088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.583088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.583088 (E_RNA) where: Base-Base interactions energy: -151.715 where: short stacking energy: -89.521 Base-Backbone interact. energy: -0.037 local terms energy: -125.830509 where: bonds (distance) C4'-P energy: -32.908 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -30.605 tors. eta vs tors. theta energy: -4.828 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: 10, replica: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -206.967722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.967722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.967722 (E_RNA) where: Base-Base interactions energy: -84.400 where: short stacking energy: -65.770 Base-Backbone interact. energy: -0.799 local terms energy: -121.768180 where: bonds (distance) C4'-P energy: -33.985 bonds (distance) P-C4' energy: -33.970 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -6.610 tors. eta vs tors. theta energy: -14.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -647.906887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.906887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.906887 (E_RNA) where: Base-Base interactions energy: -454.350 where: short stacking energy: -191.407 Base-Backbone interact. energy: -1.191 local terms energy: -192.365413 where: bonds (distance) C4'-P energy: -35.593 bonds (distance) P-C4' energy: -42.622 flat angles C4'-P-C4' energy: -38.676 flat angles P-C4'-P energy: -27.407 tors. eta vs tors. theta energy: -48.067 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: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -633.264283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.264283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.264283 (E_RNA) where: Base-Base interactions energy: -428.336 where: short stacking energy: -185.069 Base-Backbone interact. energy: -1.287 local terms energy: -203.641004 where: bonds (distance) C4'-P energy: -39.266 bonds (distance) P-C4' energy: -39.817 flat angles C4'-P-C4' energy: -42.093 flat angles P-C4'-P energy: -31.850 tors. eta vs tors. theta energy: -50.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -585.417882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.417882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.417882 (E_RNA) where: Base-Base interactions energy: -403.087 where: short stacking energy: -179.277 Base-Backbone interact. energy: -0.470 local terms energy: -181.861303 where: bonds (distance) C4'-P energy: -37.122 bonds (distance) P-C4' energy: -33.291 flat angles C4'-P-C4' energy: -43.528 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -41.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -522.296719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.296719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.296719 (E_RNA) where: Base-Base interactions energy: -345.776 where: short stacking energy: -151.062 Base-Backbone interact. energy: -1.401 local terms energy: -175.119274 where: bonds (distance) C4'-P energy: -38.986 bonds (distance) P-C4' energy: -37.485 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -44.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -475.207489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.207489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.207489 (E_RNA) where: Base-Base interactions energy: -317.373 where: short stacking energy: -151.172 Base-Backbone interact. energy: -0.314 local terms energy: -157.520290 where: bonds (distance) C4'-P energy: -40.675 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -38.026 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -30.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -464.917874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.917874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.917874 (E_RNA) where: Base-Base interactions energy: -295.208 where: short stacking energy: -144.290 Base-Backbone interact. energy: -0.405 local terms energy: -169.304517 where: bonds (distance) C4'-P energy: -39.288 bonds (distance) P-C4' energy: -42.052 flat angles C4'-P-C4' energy: -37.988 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -25.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -465.425249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.425249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.425249 (E_RNA) where: Base-Base interactions energy: -316.892 where: short stacking energy: -148.115 Base-Backbone interact. energy: -0.400 local terms energy: -148.133106 where: bonds (distance) C4'-P energy: -41.564 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -26.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -301.503327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.503327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.503327 (E_RNA) where: Base-Base interactions energy: -171.526 where: short stacking energy: -105.194 Base-Backbone interact. energy: 2.805 local terms energy: -132.782039 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -35.332 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -22.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -228.780818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.780818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.780818 (E_RNA) where: Base-Base interactions energy: -110.019 where: short stacking energy: -78.093 Base-Backbone interact. energy: -0.129 local terms energy: -118.632344 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -32.315 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -7.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -212.442587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.442587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.442587 (E_RNA) where: Base-Base interactions energy: -103.733 where: short stacking energy: -73.126 Base-Backbone interact. energy: 6.685 local terms energy: -115.394299 where: bonds (distance) C4'-P energy: -31.350 bonds (distance) P-C4' energy: -42.873 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: 4.375 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: 9 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -616.585429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.585429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.585429 (E_RNA) where: Base-Base interactions energy: -429.062 where: short stacking energy: -171.236 Base-Backbone interact. energy: -0.327 local terms energy: -187.196108 where: bonds (distance) C4'-P energy: -35.280 bonds (distance) P-C4' energy: -39.113 flat angles C4'-P-C4' energy: -43.993 flat angles P-C4'-P energy: -27.481 tors. eta vs tors. theta energy: -41.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -617.376857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.376857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.376857 (E_RNA) where: Base-Base interactions energy: -423.250 where: short stacking energy: -185.675 Base-Backbone interact. energy: 0.782 local terms energy: -194.908547 where: bonds (distance) C4'-P energy: -41.101 bonds (distance) P-C4' energy: -34.999 flat angles C4'-P-C4' energy: -48.482 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -43.207 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: 7 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -575.329638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.329638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.329638 (E_RNA) where: Base-Base interactions energy: -404.646 where: short stacking energy: -176.001 Base-Backbone interact. energy: -0.851 local terms energy: -169.832663 where: bonds (distance) C4'-P energy: -35.955 bonds (distance) P-C4' energy: -37.466 flat angles C4'-P-C4' energy: -36.797 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -36.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -500.801371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.801371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.801371 (E_RNA) where: Base-Base interactions energy: -317.786 where: short stacking energy: -157.028 Base-Backbone interact. energy: 0.917 local terms energy: -183.931853 where: bonds (distance) C4'-P energy: -34.401 bonds (distance) P-C4' energy: -39.184 flat angles C4'-P-C4' energy: -41.978 flat angles P-C4'-P energy: -27.115 tors. eta vs tors. theta energy: -41.254 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: 8 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -490.526491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.526491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.526491 (E_RNA) where: Base-Base interactions energy: -322.952 where: short stacking energy: -159.246 Base-Backbone interact. energy: 0.607 local terms energy: -168.181479 where: bonds (distance) C4'-P energy: -33.725 bonds (distance) P-C4' energy: -43.588 flat angles C4'-P-C4' energy: -37.985 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -34.176 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: 2 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -407.914534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.914534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.914534 (E_RNA) where: Base-Base interactions energy: -258.891 where: short stacking energy: -126.014 Base-Backbone interact. energy: 2.039 local terms energy: -151.062331 where: bonds (distance) C4'-P energy: -36.061 bonds (distance) P-C4' energy: -41.195 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -23.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -419.488396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.488396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.488396 (E_RNA) where: Base-Base interactions energy: -278.804 where: short stacking energy: -117.470 Base-Backbone interact. energy: -0.562 local terms energy: -140.122903 where: bonds (distance) C4'-P energy: -35.245 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -20.473 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: 3 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -236.524379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.524379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.524379 (E_RNA) where: Base-Base interactions energy: -109.873 where: short stacking energy: -74.732 Base-Backbone interact. energy: -1.113 local terms energy: -125.538475 where: bonds (distance) C4'-P energy: -35.444 bonds (distance) P-C4' energy: -36.093 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -7.984 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: 9, replica: 5 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -271.290073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.290073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.290073 (E_RNA) where: Base-Base interactions energy: -148.441 where: short stacking energy: -88.310 Base-Backbone interact. energy: 0.889 local terms energy: -123.737918 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -33.833 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -16.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -216.115425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.115425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.115425 (E_RNA) where: Base-Base interactions energy: -95.053 where: short stacking energy: -72.472 Base-Backbone interact. energy: -0.804 local terms energy: -120.258119 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -15.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -639.689090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.689090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.689090 (E_RNA) where: Base-Base interactions energy: -435.956 where: short stacking energy: -188.896 Base-Backbone interact. energy: -1.435 local terms energy: -202.298088 where: bonds (distance) C4'-P energy: -37.370 bonds (distance) P-C4' energy: -35.781 flat angles C4'-P-C4' energy: -47.801 flat angles P-C4'-P energy: -31.694 tors. eta vs tors. theta energy: -49.653 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: 9 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -615.161959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.161959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.161959 (E_RNA) where: Base-Base interactions energy: -424.296 where: short stacking energy: -187.644 Base-Backbone interact. energy: 0.509 local terms energy: -191.374819 where: bonds (distance) C4'-P energy: -35.728 bonds (distance) P-C4' energy: -41.890 flat angles C4'-P-C4' energy: -38.079 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -573.039578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.039578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.039578 (E_RNA) where: Base-Base interactions energy: -400.258 where: short stacking energy: -166.086 Base-Backbone interact. energy: -0.588 local terms energy: -172.193670 where: bonds (distance) C4'-P energy: -38.010 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -35.257 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -44.648 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: 1 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -525.862897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.862897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.862897 (E_RNA) where: Base-Base interactions energy: -352.020 where: short stacking energy: -159.374 Base-Backbone interact. energy: -1.280 local terms energy: -172.562930 where: bonds (distance) C4'-P energy: -38.682 bonds (distance) P-C4' energy: -31.891 flat angles C4'-P-C4' energy: -38.770 flat angles P-C4'-P energy: -28.247 tors. eta vs tors. theta energy: -34.974 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: 8 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -496.839965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.839965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.839965 (E_RNA) where: Base-Base interactions energy: -317.226 where: short stacking energy: -156.273 Base-Backbone interact. energy: -0.133 local terms energy: -179.480876 where: bonds (distance) C4'-P energy: -33.029 bonds (distance) P-C4' energy: -39.734 flat angles C4'-P-C4' energy: -37.620 flat angles P-C4'-P energy: -28.209 tors. eta vs tors. theta energy: -40.889 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: 6, replica: 2 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -396.729776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.729776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.729776 (E_RNA) where: Base-Base interactions energy: -224.993 where: short stacking energy: -133.813 Base-Backbone interact. energy: -0.501 local terms energy: -171.235634 where: bonds (distance) C4'-P energy: -31.141 bonds (distance) P-C4' energy: -38.900 flat angles C4'-P-C4' energy: -44.223 flat angles P-C4'-P energy: -12.694 tors. eta vs tors. theta energy: -44.279 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: 6 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -419.023037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.023037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.023037 (E_RNA) where: Base-Base interactions energy: -254.011 where: short stacking energy: -112.035 Base-Backbone interact. energy: -1.069 local terms energy: -163.942675 where: bonds (distance) C4'-P energy: -38.823 bonds (distance) P-C4' energy: -40.326 flat angles C4'-P-C4' energy: -38.693 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -27.446 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: 3 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -260.154929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.154929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.154929 (E_RNA) where: Base-Base interactions energy: -135.085 where: short stacking energy: -82.552 Base-Backbone interact. energy: 0.260 local terms energy: -125.329750 where: bonds (distance) C4'-P energy: -31.384 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -10.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -298.093385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.093385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.093385 (E_RNA) where: Base-Base interactions energy: -154.107 where: short stacking energy: -83.416 Base-Backbone interact. energy: -0.629 local terms energy: -143.356769 where: bonds (distance) C4'-P energy: -30.170 bonds (distance) P-C4' energy: -34.007 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -21.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -247.327934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.327934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.327934 (E_RNA) where: Base-Base interactions energy: -131.267 where: short stacking energy: -75.197 Base-Backbone interact. energy: 2.554 local terms energy: -118.614794 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -33.091 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -13.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -638.316992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.316992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.316992 (E_RNA) where: Base-Base interactions energy: -449.513 where: short stacking energy: -177.976 Base-Backbone interact. energy: 0.963 local terms energy: -189.766947 where: bonds (distance) C4'-P energy: -36.993 bonds (distance) P-C4' energy: -34.511 flat angles C4'-P-C4' energy: -43.182 flat angles P-C4'-P energy: -29.629 tors. eta vs tors. theta energy: -45.452 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: 9 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -627.987576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.987576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.987576 (E_RNA) where: Base-Base interactions energy: -429.388 where: short stacking energy: -192.494 Base-Backbone interact. energy: -1.484 local terms energy: -197.115601 where: bonds (distance) C4'-P energy: -35.060 bonds (distance) P-C4' energy: -37.706 flat angles C4'-P-C4' energy: -42.898 flat angles P-C4'-P energy: -32.672 tors. eta vs tors. theta energy: -48.780 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: 3, replica: 7 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -588.080338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.080338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.080338 (E_RNA) where: Base-Base interactions energy: -399.648 where: short stacking energy: -166.505 Base-Backbone interact. energy: 2.540 local terms energy: -190.972074 where: bonds (distance) C4'-P energy: -36.776 bonds (distance) P-C4' energy: -41.435 flat angles C4'-P-C4' energy: -49.525 flat angles P-C4'-P energy: -26.920 tors. eta vs tors. theta energy: -36.317 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: 8 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -504.826280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.826280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.826280 (E_RNA) where: Base-Base interactions energy: -328.973 where: short stacking energy: -154.115 Base-Backbone interact. energy: -0.592 local terms energy: -175.261592 where: bonds (distance) C4'-P energy: -38.293 bonds (distance) P-C4' energy: -34.220 flat angles C4'-P-C4' energy: -39.841 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -38.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -507.449157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.449157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.449157 (E_RNA) where: Base-Base interactions energy: -329.000 where: short stacking energy: -162.006 Base-Backbone interact. energy: -0.403 local terms energy: -178.045796 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -35.013 flat angles C4'-P-C4' energy: -40.458 flat angles P-C4'-P energy: -32.034 tors. eta vs tors. theta energy: -39.562 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: 2 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -455.487193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.487193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.487193 (E_RNA) where: Base-Base interactions energy: -285.373 where: short stacking energy: -131.329 Base-Backbone interact. energy: -0.595 local terms energy: -169.518918 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -36.511 flat angles C4'-P-C4' energy: -42.713 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: -34.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -420.619564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.619564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.619564 (E_RNA) where: Base-Base interactions energy: -264.999 where: short stacking energy: -127.684 Base-Backbone interact. energy: -1.063 local terms energy: -154.557003 where: bonds (distance) C4'-P energy: -37.200 bonds (distance) P-C4' energy: -37.360 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -32.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -350.694114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.694114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.694114 (E_RNA) where: Base-Base interactions energy: -215.349 where: short stacking energy: -90.986 Base-Backbone interact. energy: 0.741 local terms energy: -136.085820 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -28.318 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: 3 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -236.108405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.108405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.108405 (E_RNA) where: Base-Base interactions energy: -135.857 where: short stacking energy: -76.383 Base-Backbone interact. energy: 3.379 local terms energy: -103.630132 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -0.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -249.293910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.293910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.293910 (E_RNA) where: Base-Base interactions energy: -144.491 where: short stacking energy: -93.299 Base-Backbone interact. energy: -0.507 local terms energy: -104.296176 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -34.792 flat angles C4'-P-C4' energy: -24.116 flat angles P-C4'-P energy: -10.559 tors. eta vs tors. theta energy: -17.439 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: 9 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -621.442851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.442851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.442851 (E_RNA) where: Base-Base interactions energy: -435.055 where: short stacking energy: -184.476 Base-Backbone interact. energy: -2.946 local terms energy: -183.441754 where: bonds (distance) C4'-P energy: -38.276 bonds (distance) P-C4' energy: -36.052 flat angles C4'-P-C4' energy: -39.890 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -44.626 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: 4 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -629.132000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.132000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.132000 (E_RNA) where: Base-Base interactions energy: -436.200 where: short stacking energy: -193.250 Base-Backbone interact. energy: -1.334 local terms energy: -191.597916 where: bonds (distance) C4'-P energy: -36.287 bonds (distance) P-C4' energy: -37.783 flat angles C4'-P-C4' energy: -40.002 flat angles P-C4'-P energy: -30.079 tors. eta vs tors. theta energy: -47.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -537.368564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.368564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.368564 (E_RNA) where: Base-Base interactions energy: -354.879 where: short stacking energy: -169.240 Base-Backbone interact. energy: -0.485 local terms energy: -182.004497 where: bonds (distance) C4'-P energy: -38.839 bonds (distance) P-C4' energy: -34.988 flat angles C4'-P-C4' energy: -38.042 flat angles P-C4'-P energy: -29.915 tors. eta vs tors. theta energy: -40.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -566.427600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.427600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.427600 (E_RNA) where: Base-Base interactions energy: -391.757 where: short stacking energy: -160.223 Base-Backbone interact. energy: -0.641 local terms energy: -174.029242 where: bonds (distance) C4'-P energy: -32.824 bonds (distance) P-C4' energy: -35.954 flat angles C4'-P-C4' energy: -37.970 flat angles P-C4'-P energy: -32.197 tors. eta vs tors. theta energy: -35.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -493.161406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.161406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.161406 (E_RNA) where: Base-Base interactions energy: -328.389 where: short stacking energy: -160.601 Base-Backbone interact. energy: -0.984 local terms energy: -163.788376 where: bonds (distance) C4'-P energy: -34.774 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -35.997 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -38.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -410.496400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.496400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.496400 (E_RNA) where: Base-Base interactions energy: -255.108 where: short stacking energy: -142.395 Base-Backbone interact. energy: -0.212 local terms energy: -155.176051 where: bonds (distance) C4'-P energy: -33.483 bonds (distance) P-C4' energy: -36.537 flat angles C4'-P-C4' energy: -35.199 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -31.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -407.545569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.545569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.545569 (E_RNA) where: Base-Base interactions energy: -250.713 where: short stacking energy: -120.916 Base-Backbone interact. energy: -1.237 local terms energy: -155.595353 where: bonds (distance) C4'-P energy: -31.776 bonds (distance) P-C4' energy: -33.295 flat angles C4'-P-C4' energy: -39.350 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -25.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -350.064232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.064232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.064232 (E_RNA) where: Base-Base interactions energy: -214.856 where: short stacking energy: -91.108 Base-Backbone interact. energy: -0.488 local terms energy: -134.720208 where: bonds (distance) C4'-P energy: -35.288 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -15.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -209.381049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.381049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.381049 (E_RNA) where: Base-Base interactions energy: -84.486 where: short stacking energy: -59.330 Base-Backbone interact. energy: -0.366 local terms energy: -124.529132 where: bonds (distance) C4'-P energy: -35.793 bonds (distance) P-C4' energy: -32.416 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -9.639 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: 3 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -230.410697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.410697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.410697 (E_RNA) where: Base-Base interactions energy: -114.444 where: short stacking energy: -67.596 Base-Backbone interact. energy: -1.067 local terms energy: -114.899404 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -40.162 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -16.876 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: 9 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -626.427282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.427282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.427282 (E_RNA) where: Base-Base interactions energy: -436.432 where: short stacking energy: -187.718 Base-Backbone interact. energy: -1.136 local terms energy: -188.859539 where: bonds (distance) C4'-P energy: -35.424 bonds (distance) P-C4' energy: -34.937 flat angles C4'-P-C4' energy: -39.056 flat angles P-C4'-P energy: -34.911 tors. eta vs tors. theta energy: -44.531 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: 4 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -649.973028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.973028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.973028 (E_RNA) where: Base-Base interactions energy: -438.789 where: short stacking energy: -183.533 Base-Backbone interact. energy: -0.126 local terms energy: -211.058180 where: bonds (distance) C4'-P energy: -39.830 bonds (distance) P-C4' energy: -40.566 flat angles C4'-P-C4' energy: -44.894 flat angles P-C4'-P energy: -31.081 tors. eta vs tors. theta energy: -54.688 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: 3, replica: 8 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -551.612331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.612331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.612331 (E_RNA) where: Base-Base interactions energy: -369.207 where: short stacking energy: -172.476 Base-Backbone interact. energy: -1.809 local terms energy: -180.595876 where: bonds (distance) C4'-P energy: -35.582 bonds (distance) P-C4' energy: -39.618 flat angles C4'-P-C4' energy: -39.962 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -43.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -593.456130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.456130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.456130 (E_RNA) where: Base-Base interactions energy: -413.441 where: short stacking energy: -181.489 Base-Backbone interact. energy: -1.685 local terms energy: -178.330411 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -36.453 flat angles C4'-P-C4' energy: -40.586 flat angles P-C4'-P energy: -28.061 tors. eta vs tors. theta energy: -45.054 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: 1 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -536.579277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.579277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.579277 (E_RNA) where: Base-Base interactions energy: -372.609 where: short stacking energy: -146.841 Base-Backbone interact. energy: -0.608 local terms energy: -163.362012 where: bonds (distance) C4'-P energy: -35.720 bonds (distance) P-C4' energy: -32.972 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -27.175 tors. eta vs tors. theta energy: -35.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -410.494691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.494691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.494691 (E_RNA) where: Base-Base interactions energy: -253.622 where: short stacking energy: -138.389 Base-Backbone interact. energy: -0.574 local terms energy: -156.298234 where: bonds (distance) C4'-P energy: -38.588 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -38.654 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -32.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -382.201855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.201855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.201855 (E_RNA) where: Base-Base interactions energy: -248.456 where: short stacking energy: -109.307 Base-Backbone interact. energy: 1.424 local terms energy: -135.169554 where: bonds (distance) C4'-P energy: -37.867 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -16.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -389.922583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.922583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.922583 (E_RNA) where: Base-Base interactions energy: -240.772 where: short stacking energy: -125.122 Base-Backbone interact. energy: -0.466 local terms energy: -148.685065 where: bonds (distance) C4'-P energy: -32.813 bonds (distance) P-C4' energy: -33.370 flat angles C4'-P-C4' energy: -37.219 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -27.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -236.029396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.029396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.029396 (E_RNA) where: Base-Base interactions energy: -116.405 where: short stacking energy: -77.820 Base-Backbone interact. energy: -0.100 local terms energy: -119.524788 where: bonds (distance) C4'-P energy: -34.204 bonds (distance) P-C4' energy: -34.652 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -8.229 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: 3 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -173.446615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.446615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.446615 (E_RNA) where: Base-Base interactions energy: -60.287 where: short stacking energy: -56.465 Base-Backbone interact. energy: 0.153 local terms energy: -113.313517 where: bonds (distance) C4'-P energy: -36.431 bonds (distance) P-C4' energy: -33.885 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -1.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -658.693049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.693049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.693049 (E_RNA) where: Base-Base interactions energy: -446.413 where: short stacking energy: -194.499 Base-Backbone interact. energy: -0.180 local terms energy: -212.099786 where: bonds (distance) C4'-P energy: -44.006 bonds (distance) P-C4' energy: -34.560 flat angles C4'-P-C4' energy: -47.048 flat angles P-C4'-P energy: -32.718 tors. eta vs tors. theta energy: -53.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -616.692471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.692471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.692471 (E_RNA) where: Base-Base interactions energy: -421.899 where: short stacking energy: -166.895 Base-Backbone interact. energy: -1.133 local terms energy: -193.661381 where: bonds (distance) C4'-P energy: -37.761 bonds (distance) P-C4' energy: -39.987 flat angles C4'-P-C4' energy: -46.718 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -43.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -598.150541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.150541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.150541 (E_RNA) where: Base-Base interactions energy: -402.827 where: short stacking energy: -172.845 Base-Backbone interact. energy: -0.182 local terms energy: -195.141493 where: bonds (distance) C4'-P energy: -35.962 bonds (distance) P-C4' energy: -48.161 flat angles C4'-P-C4' energy: -41.355 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -53.664 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: 8 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -530.818181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.818181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.818181 (E_RNA) where: Base-Base interactions energy: -351.913 where: short stacking energy: -154.646 Base-Backbone interact. energy: 0.683 local terms energy: -179.587458 where: bonds (distance) C4'-P energy: -35.670 bonds (distance) P-C4' energy: -41.672 flat angles C4'-P-C4' energy: -42.706 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -37.077 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: 1 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -563.934239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.934239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.934239 (E_RNA) where: Base-Base interactions energy: -395.984 where: short stacking energy: -165.498 Base-Backbone interact. energy: -1.788 local terms energy: -166.162204 where: bonds (distance) C4'-P energy: -29.578 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -36.977 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -46.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -386.223409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.223409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.223409 (E_RNA) where: Base-Base interactions energy: -248.319 where: short stacking energy: -125.538 Base-Backbone interact. energy: -0.117 local terms energy: -137.787582 where: bonds (distance) C4'-P energy: -34.033 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -25.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -393.921696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.921696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.921696 (E_RNA) where: Base-Base interactions energy: -256.332 where: short stacking energy: -127.401 Base-Backbone interact. energy: -0.686 local terms energy: -136.903361 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -31.599 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -27.368 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: 6 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -400.707552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.707552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.707552 (E_RNA) where: Base-Base interactions energy: -252.836 where: short stacking energy: -115.774 Base-Backbone interact. energy: -1.194 local terms energy: -146.677626 where: bonds (distance) C4'-P energy: -33.515 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -28.105 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: 3 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -182.683639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.683639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.683639 (E_RNA) where: Base-Base interactions energy: -70.027 where: short stacking energy: -65.806 Base-Backbone interact. energy: -0.726 local terms energy: -111.930763 where: bonds (distance) C4'-P energy: -32.674 bonds (distance) P-C4' energy: -33.429 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -1.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -231.800695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.800695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.800695 (E_RNA) where: Base-Base interactions energy: -120.167 where: short stacking energy: -60.539 Base-Backbone interact. energy: -1.401 local terms energy: -110.231880 where: bonds (distance) C4'-P energy: -27.901 bonds (distance) P-C4' energy: -41.283 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: 0.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -643.988522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.988522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.988522 (E_RNA) where: Base-Base interactions energy: -456.676 where: short stacking energy: -188.670 Base-Backbone interact. energy: 0.233 local terms energy: -187.545740 where: bonds (distance) C4'-P energy: -33.233 bonds (distance) P-C4' energy: -35.723 flat angles C4'-P-C4' energy: -42.486 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -52.089 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: 9 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -639.661558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.661558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.661558 (E_RNA) where: Base-Base interactions energy: -436.465 where: short stacking energy: -184.338 Base-Backbone interact. energy: 1.562 local terms energy: -204.758960 where: bonds (distance) C4'-P energy: -42.923 bonds (distance) P-C4' energy: -40.685 flat angles C4'-P-C4' energy: -44.155 flat angles P-C4'-P energy: -27.882 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -610.053121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.053121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.053121 (E_RNA) where: Base-Base interactions energy: -418.233 where: short stacking energy: -179.806 Base-Backbone interact. energy: 0.244 local terms energy: -192.063534 where: bonds (distance) C4'-P energy: -31.897 bonds (distance) P-C4' energy: -37.563 flat angles C4'-P-C4' energy: -42.885 flat angles P-C4'-P energy: -32.422 tors. eta vs tors. theta energy: -47.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -586.164752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.164752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.164752 (E_RNA) where: Base-Base interactions energy: -400.344 where: short stacking energy: -173.877 Base-Backbone interact. energy: -0.035 local terms energy: -185.785265 where: bonds (distance) C4'-P energy: -37.673 bonds (distance) P-C4' energy: -35.816 flat angles C4'-P-C4' energy: -44.435 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -47.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -545.793697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.793697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.793697 (E_RNA) where: Base-Base interactions energy: -377.803 where: short stacking energy: -152.171 Base-Backbone interact. energy: -1.564 local terms energy: -166.426348 where: bonds (distance) C4'-P energy: -31.180 bonds (distance) P-C4' energy: -38.711 flat angles C4'-P-C4' energy: -39.166 flat angles P-C4'-P energy: -23.644 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: 6, replica: 10 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -444.712466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.712466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.712466 (E_RNA) where: Base-Base interactions energy: -293.895 where: short stacking energy: -120.954 Base-Backbone interact. energy: 1.437 local terms energy: -152.254346 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -42.669 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -24.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -369.473457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.473457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.473457 (E_RNA) where: Base-Base interactions energy: -217.772 where: short stacking energy: -116.025 Base-Backbone interact. energy: -0.440 local terms energy: -151.260878 where: bonds (distance) C4'-P energy: -33.731 bonds (distance) P-C4' energy: -41.220 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -22.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -398.425192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.425192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.425192 (E_RNA) where: Base-Base interactions energy: -257.693 where: short stacking energy: -111.517 Base-Backbone interact. energy: -1.866 local terms energy: -138.865565 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -38.596 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -24.185 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: 9, replica: 3 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -213.242506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.242506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.242506 (E_RNA) where: Base-Base interactions energy: -104.853 where: short stacking energy: -68.135 Base-Backbone interact. energy: -0.029 local terms energy: -108.360966 where: bonds (distance) C4'-P energy: -40.243 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -3.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -220.469763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.469763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.469763 (E_RNA) where: Base-Base interactions energy: -107.761 where: short stacking energy: -66.225 Base-Backbone interact. energy: -2.453 local terms energy: -110.256293 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -33.359 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -9.008 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: 1, replica: 9 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -655.468255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.468255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.468255 (E_RNA) where: Base-Base interactions energy: -457.799 where: short stacking energy: -192.804 Base-Backbone interact. energy: -1.120 local terms energy: -196.549617 where: bonds (distance) C4'-P energy: -38.876 bonds (distance) P-C4' energy: -38.496 flat angles C4'-P-C4' energy: -39.529 flat angles P-C4'-P energy: -29.493 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -622.668672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.668672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.668672 (E_RNA) where: Base-Base interactions energy: -429.522 where: short stacking energy: -191.712 Base-Backbone interact. energy: -1.523 local terms energy: -191.622860 where: bonds (distance) C4'-P energy: -36.128 bonds (distance) P-C4' energy: -34.750 flat angles C4'-P-C4' energy: -41.666 flat angles P-C4'-P energy: -27.678 tors. eta vs tors. theta energy: -51.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -604.039493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.039493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.039493 (E_RNA) where: Base-Base interactions energy: -419.159 where: short stacking energy: -176.232 Base-Backbone interact. energy: -1.495 local terms energy: -183.385093 where: bonds (distance) C4'-P energy: -31.449 bonds (distance) P-C4' energy: -39.645 flat angles C4'-P-C4' energy: -42.361 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -45.562 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: 7 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -601.295049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.295049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.295049 (E_RNA) where: Base-Base interactions energy: -413.717 where: short stacking energy: -180.771 Base-Backbone interact. energy: -0.742 local terms energy: -186.835934 where: bonds (distance) C4'-P energy: -32.669 bonds (distance) P-C4' energy: -31.807 flat angles C4'-P-C4' energy: -44.401 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -54.297 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: 5, replica: 8 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -493.542630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.542630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.542630 (E_RNA) where: Base-Base interactions energy: -319.880 where: short stacking energy: -161.094 Base-Backbone interact. energy: 0.179 local terms energy: -173.842037 where: bonds (distance) C4'-P energy: -32.781 bonds (distance) P-C4' energy: -36.781 flat angles C4'-P-C4' energy: -43.794 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -33.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -455.516818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.516818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.516818 (E_RNA) where: Base-Base interactions energy: -300.061 where: short stacking energy: -150.543 Base-Backbone interact. energy: -1.101 local terms energy: -154.354410 where: bonds (distance) C4'-P energy: -30.914 bonds (distance) P-C4' energy: -35.870 flat angles C4'-P-C4' energy: -36.447 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -28.512 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: 2 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -370.059749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.059749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.059749 (E_RNA) where: Base-Base interactions energy: -221.829 where: short stacking energy: -125.069 Base-Backbone interact. energy: -1.070 local terms energy: -147.160773 where: bonds (distance) C4'-P energy: -31.130 bonds (distance) P-C4' energy: -42.014 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -20.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -382.886368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.886368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.886368 (E_RNA) where: Base-Base interactions energy: -245.806 where: short stacking energy: -109.865 Base-Backbone interact. energy: -0.372 local terms energy: -136.708035 where: bonds (distance) C4'-P energy: -36.512 bonds (distance) P-C4' energy: -34.560 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -16.265 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: 32 Temperature: 1.300000 Total energy: -217.745523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.745523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.745523 (E_RNA) where: Base-Base interactions energy: -97.808 where: short stacking energy: -55.950 Base-Backbone interact. energy: -0.659 local terms energy: -119.278545 where: bonds (distance) C4'-P energy: -33.486 bonds (distance) P-C4' energy: -38.632 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -19.826 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: 10, replica: 3 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -259.206210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.206210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.206210 (E_RNA) where: Base-Base interactions energy: -121.059 where: short stacking energy: -78.547 Base-Backbone interact. energy: -0.560 local terms energy: -137.587762 where: bonds (distance) C4'-P energy: -34.216 bonds (distance) P-C4' energy: -38.645 flat angles C4'-P-C4' energy: -35.022 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -9.087 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: 1, replica: 9 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -655.986445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.986445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.986445 (E_RNA) where: Base-Base interactions energy: -471.911 where: short stacking energy: -198.028 Base-Backbone interact. energy: -0.572 local terms energy: -183.503644 where: bonds (distance) C4'-P energy: -34.877 bonds (distance) P-C4' energy: -39.284 flat angles C4'-P-C4' energy: -40.298 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -46.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -626.810543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.810543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.810543 (E_RNA) where: Base-Base interactions energy: -428.594 where: short stacking energy: -198.211 Base-Backbone interact. energy: -0.519 local terms energy: -197.698005 where: bonds (distance) C4'-P energy: -37.556 bonds (distance) P-C4' energy: -41.343 flat angles C4'-P-C4' energy: -41.078 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -54.776 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: 1 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -587.824476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.824476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.824476 (E_RNA) where: Base-Base interactions energy: -410.460 where: short stacking energy: -169.525 Base-Backbone interact. energy: 0.835 local terms energy: -178.199406 where: bonds (distance) C4'-P energy: -36.442 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -41.368 flat angles P-C4'-P energy: -27.846 tors. eta vs tors. theta energy: -41.689 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: 7 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -592.424133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.424133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.424133 (E_RNA) where: Base-Base interactions energy: -406.636 where: short stacking energy: -184.769 Base-Backbone interact. energy: 0.749 local terms energy: -186.536776 where: bonds (distance) C4'-P energy: -39.682 bonds (distance) P-C4' energy: -37.043 flat angles C4'-P-C4' energy: -38.377 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -50.355 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: 33 Temperature: 1.100000 Total energy: -524.892913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.892913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.892913 (E_RNA) where: Base-Base interactions energy: -353.606 where: short stacking energy: -170.033 Base-Backbone interact. energy: -0.279 local terms energy: -171.008572 where: bonds (distance) C4'-P energy: -36.081 bonds (distance) P-C4' energy: -37.052 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -28.992 tors. eta vs tors. theta energy: -37.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -447.204799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.204799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.204799 (E_RNA) where: Base-Base interactions energy: -292.864 where: short stacking energy: -129.213 Base-Backbone interact. energy: 4.237 local terms energy: -158.578096 where: bonds (distance) C4'-P energy: -35.627 bonds (distance) P-C4' energy: -37.134 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -34.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -417.111940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.111940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.111940 (E_RNA) where: Base-Base interactions energy: -259.159 where: short stacking energy: -127.730 Base-Backbone interact. energy: 0.641 local terms energy: -158.593760 where: bonds (distance) C4'-P energy: -36.913 bonds (distance) P-C4' energy: -38.977 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -26.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -404.728734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.728734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.728734 (E_RNA) where: Base-Base interactions energy: -248.746 where: short stacking energy: -130.000 Base-Backbone interact. energy: -0.456 local terms energy: -155.526522 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -35.530 flat angles C4'-P-C4' energy: -42.641 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -30.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -210.614593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.614593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.614593 (E_RNA) where: Base-Base interactions energy: -88.927 where: short stacking energy: -49.552 Base-Backbone interact. energy: -1.038 local terms energy: -120.650007 where: bonds (distance) C4'-P energy: -34.726 bonds (distance) P-C4' energy: -39.933 flat angles C4'-P-C4' energy: -21.538 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -6.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -271.987329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.987329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.987329 (E_RNA) where: Base-Base interactions energy: -137.604 where: short stacking energy: -83.081 Base-Backbone interact. energy: -0.168 local terms energy: -134.214590 where: bonds (distance) C4'-P energy: -34.943 bonds (distance) P-C4' energy: -42.307 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: -20.279 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: 4 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -638.132418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.132418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.132418 (E_RNA) where: Base-Base interactions energy: -431.812 where: short stacking energy: -195.894 Base-Backbone interact. energy: -0.637 local terms energy: -205.682800 where: bonds (distance) C4'-P energy: -38.695 bonds (distance) P-C4' energy: -42.972 flat angles C4'-P-C4' energy: -46.579 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -53.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -646.953090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.953090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.953090 (E_RNA) where: Base-Base interactions energy: -460.729 where: short stacking energy: -187.449 Base-Backbone interact. energy: -0.237 local terms energy: -185.986565 where: bonds (distance) C4'-P energy: -39.557 bonds (distance) P-C4' energy: -32.065 flat angles C4'-P-C4' energy: -39.012 flat angles P-C4'-P energy: -27.152 tors. eta vs tors. theta energy: -48.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -616.444266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.444266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.444266 (E_RNA) where: Base-Base interactions energy: -418.722 where: short stacking energy: -184.283 Base-Backbone interact. energy: -0.674 local terms energy: -197.048815 where: bonds (distance) C4'-P energy: -31.169 bonds (distance) P-C4' energy: -36.949 flat angles C4'-P-C4' energy: -44.916 flat angles P-C4'-P energy: -31.284 tors. eta vs tors. theta energy: -52.730 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: 7 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -595.383206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.383206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.383206 (E_RNA) where: Base-Base interactions energy: -421.258 where: short stacking energy: -190.927 Base-Backbone interact. energy: 0.584 local terms energy: -174.708751 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -38.125 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -54.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -495.376390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.376390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.376390 (E_RNA) where: Base-Base interactions energy: -324.970 where: short stacking energy: -146.333 Base-Backbone interact. energy: -0.467 local terms energy: -169.939555 where: bonds (distance) C4'-P energy: -32.612 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -39.148 flat angles P-C4'-P energy: -27.607 tors. eta vs tors. theta energy: -40.875 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: 2 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -459.753327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.753327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.753327 (E_RNA) where: Base-Base interactions energy: -301.554 where: short stacking energy: -142.041 Base-Backbone interact. energy: -0.784 local terms energy: -157.415355 where: bonds (distance) C4'-P energy: -37.359 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -38.813 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -24.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -403.135532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.135532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.135532 (E_RNA) where: Base-Base interactions energy: -267.772 where: short stacking energy: -131.513 Base-Backbone interact. energy: -0.481 local terms energy: -134.881825 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -28.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -323.344956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.344956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.344956 (E_RNA) where: Base-Base interactions energy: -175.256 where: short stacking energy: -94.669 Base-Backbone interact. energy: -1.604 local terms energy: -146.484532 where: bonds (distance) C4'-P energy: -36.425 bonds (distance) P-C4' energy: -42.348 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -18.859 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: 9, replica: 3 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -247.289845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.289845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.289845 (E_RNA) where: Base-Base interactions energy: -126.461 where: short stacking energy: -86.217 Base-Backbone interact. energy: 0.595 local terms energy: -121.424639 where: bonds (distance) C4'-P energy: -31.113 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -12.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -267.121292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.121292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.121292 (E_RNA) where: Base-Base interactions energy: -154.330 where: short stacking energy: -68.430 Base-Backbone interact. energy: -0.591 local terms energy: -112.200224 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -7.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -644.484089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.484089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.484089 (E_RNA) where: Base-Base interactions energy: -435.600 where: short stacking energy: -187.153 Base-Backbone interact. energy: -1.006 local terms energy: -207.877539 where: bonds (distance) C4'-P energy: -40.264 bonds (distance) P-C4' energy: -39.643 flat angles C4'-P-C4' energy: -45.192 flat angles P-C4'-P energy: -32.104 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -659.196965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.196965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.196965 (E_RNA) where: Base-Base interactions energy: -450.116 where: short stacking energy: -179.931 Base-Backbone interact. energy: -0.929 local terms energy: -208.152653 where: bonds (distance) C4'-P energy: -41.213 bonds (distance) P-C4' energy: -44.195 flat angles C4'-P-C4' energy: -41.513 flat angles P-C4'-P energy: -29.284 tors. eta vs tors. theta energy: -51.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -622.275394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.275394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.275394 (E_RNA) where: Base-Base interactions energy: -426.200 where: short stacking energy: -169.493 Base-Backbone interact. energy: -1.390 local terms energy: -194.685295 where: bonds (distance) C4'-P energy: -38.846 bonds (distance) P-C4' energy: -31.804 flat angles C4'-P-C4' energy: -40.464 flat angles P-C4'-P energy: -33.132 tors. eta vs tors. theta energy: -50.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -605.433648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.433648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.433648 (E_RNA) where: Base-Base interactions energy: -404.906 where: short stacking energy: -180.115 Base-Backbone interact. energy: -0.229 local terms energy: -200.298644 where: bonds (distance) C4'-P energy: -33.759 bonds (distance) P-C4' energy: -40.204 flat angles C4'-P-C4' energy: -43.571 flat angles P-C4'-P energy: -27.646 tors. eta vs tors. theta energy: -55.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -500.359473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.359473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.359473 (E_RNA) where: Base-Base interactions energy: -324.514 where: short stacking energy: -161.964 Base-Backbone interact. energy: -2.466 local terms energy: -173.379838 where: bonds (distance) C4'-P energy: -36.826 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -39.124 flat angles P-C4'-P energy: -30.774 tors. eta vs tors. theta energy: -35.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -446.986772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.986772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.986772 (E_RNA) where: Base-Base interactions energy: -289.892 where: short stacking energy: -136.076 Base-Backbone interact. energy: 0.084 local terms energy: -157.178703 where: bonds (distance) C4'-P energy: -31.772 bonds (distance) P-C4' energy: -39.653 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -27.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -430.713259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.713259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.713259 (E_RNA) where: Base-Base interactions energy: -255.382 where: short stacking energy: -118.004 Base-Backbone interact. energy: -1.281 local terms energy: -174.049869 where: bonds (distance) C4'-P energy: -41.387 bonds (distance) P-C4' energy: -41.624 flat angles C4'-P-C4' energy: -40.658 flat angles P-C4'-P energy: -27.903 tors. eta vs tors. theta energy: -22.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -334.164122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.164122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.164122 (E_RNA) where: Base-Base interactions energy: -195.109 where: short stacking energy: -90.430 Base-Backbone interact. energy: 1.054 local terms energy: -140.109201 where: bonds (distance) C4'-P energy: -35.225 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -19.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -317.972577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.972577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.972577 (E_RNA) where: Base-Base interactions energy: -199.573 where: short stacking energy: -98.123 Base-Backbone interact. energy: 0.294 local terms energy: -118.693985 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -36.594 flat angles P-C4'-P energy: -10.909 tors. eta vs tors. theta energy: -20.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -280.028111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.028111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.028111 (E_RNA) where: Base-Base interactions energy: -164.437 where: short stacking energy: -85.267 Base-Backbone interact. energy: -1.043 local terms energy: -114.548659 where: bonds (distance) C4'-P energy: -31.598 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -12.793 tors. eta vs tors. theta energy: -12.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -644.443209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.443209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.443209 (E_RNA) where: Base-Base interactions energy: -439.054 where: short stacking energy: -187.292 Base-Backbone interact. energy: -2.221 local terms energy: -203.168449 where: bonds (distance) C4'-P energy: -39.058 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -44.380 flat angles P-C4'-P energy: -31.598 tors. eta vs tors. theta energy: -45.866 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: 9 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -637.059487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.059487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.059487 (E_RNA) where: Base-Base interactions energy: -440.542 where: short stacking energy: -188.650 Base-Backbone interact. energy: -0.482 local terms energy: -196.034998 where: bonds (distance) C4'-P energy: -37.963 bonds (distance) P-C4' energy: -36.329 flat angles C4'-P-C4' energy: -41.828 flat angles P-C4'-P energy: -30.420 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -623.904948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.904948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.904948 (E_RNA) where: Base-Base interactions energy: -422.163 where: short stacking energy: -168.326 Base-Backbone interact. energy: -1.181 local terms energy: -200.560097 where: bonds (distance) C4'-P energy: -42.869 bonds (distance) P-C4' energy: -37.102 flat angles C4'-P-C4' energy: -43.243 flat angles P-C4'-P energy: -27.262 tors. eta vs tors. theta energy: -50.084 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: 4, replica: 7 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -607.860008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.860008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.860008 (E_RNA) where: Base-Base interactions energy: -406.540 where: short stacking energy: -187.094 Base-Backbone interact. energy: -0.582 local terms energy: -200.737954 where: bonds (distance) C4'-P energy: -40.118 bonds (distance) P-C4' energy: -41.296 flat angles C4'-P-C4' energy: -41.010 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -53.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -478.486603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.486603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.486603 (E_RNA) where: Base-Base interactions energy: -304.241 where: short stacking energy: -144.568 Base-Backbone interact. energy: -0.705 local terms energy: -173.540108 where: bonds (distance) C4'-P energy: -30.183 bonds (distance) P-C4' energy: -39.998 flat angles C4'-P-C4' energy: -42.295 flat angles P-C4'-P energy: -30.052 tors. eta vs tors. theta energy: -31.013 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: 2 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -482.095286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.095286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.095286 (E_RNA) where: Base-Base interactions energy: -303.697 where: short stacking energy: -140.654 Base-Backbone interact. energy: -0.077 local terms energy: -178.321620 where: bonds (distance) C4'-P energy: -36.947 bonds (distance) P-C4' energy: -38.443 flat angles C4'-P-C4' energy: -41.717 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -38.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -413.114019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.114019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.114019 (E_RNA) where: Base-Base interactions energy: -257.143 where: short stacking energy: -127.073 Base-Backbone interact. energy: 0.005 local terms energy: -155.976032 where: bonds (distance) C4'-P energy: -37.800 bonds (distance) P-C4' energy: -37.072 flat angles C4'-P-C4' energy: -42.896 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -18.150 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: 8, replica: 6 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -350.357500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.357500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.357500 (E_RNA) where: Base-Base interactions energy: -214.615 where: short stacking energy: -117.632 Base-Backbone interact. energy: -0.507 local terms energy: -135.235894 where: bonds (distance) C4'-P energy: -37.254 bonds (distance) P-C4' energy: -33.554 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -19.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -324.805244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.805244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.805244 (E_RNA) where: Base-Base interactions energy: -186.347 where: short stacking energy: -93.971 Base-Backbone interact. energy: -1.525 local terms energy: -136.933170 where: bonds (distance) C4'-P energy: -36.763 bonds (distance) P-C4' energy: -30.948 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -18.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -340.464023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.464023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.464023 (E_RNA) where: Base-Base interactions energy: -223.774 where: short stacking energy: -100.977 Base-Backbone interact. energy: -0.523 local terms energy: -116.167009 where: bonds (distance) C4'-P energy: -35.751 bonds (distance) P-C4' energy: -36.845 flat angles C4'-P-C4' energy: -16.910 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -6.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -649.267716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.267716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.267716 (E_RNA) where: Base-Base interactions energy: -421.023 where: short stacking energy: -191.410 Base-Backbone interact. energy: -0.020 local terms energy: -228.224462 where: bonds (distance) C4'-P energy: -45.393 bonds (distance) P-C4' energy: -44.940 flat angles C4'-P-C4' energy: -49.080 flat angles P-C4'-P energy: -33.482 tors. eta vs tors. theta energy: -55.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -623.589832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.589832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.589832 (E_RNA) where: Base-Base interactions energy: -439.799 where: short stacking energy: -173.060 Base-Backbone interact. energy: 1.459 local terms energy: -185.250479 where: bonds (distance) C4'-P energy: -31.699 bonds (distance) P-C4' energy: -42.895 flat angles C4'-P-C4' energy: -37.744 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -45.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -612.122332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.122332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.122332 (E_RNA) where: Base-Base interactions energy: -424.393 where: short stacking energy: -182.105 Base-Backbone interact. energy: -0.490 local terms energy: -187.239419 where: bonds (distance) C4'-P energy: -34.383 bonds (distance) P-C4' energy: -41.175 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -27.722 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -589.452914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.452914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.452914 (E_RNA) where: Base-Base interactions energy: -410.491 where: short stacking energy: -172.315 Base-Backbone interact. energy: -0.171 local terms energy: -178.790806 where: bonds (distance) C4'-P energy: -35.281 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -29.686 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -492.088287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.088287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.088287 (E_RNA) where: Base-Base interactions energy: -316.251 where: short stacking energy: -141.441 Base-Backbone interact. energy: -1.348 local terms energy: -174.489624 where: bonds (distance) C4'-P energy: -38.392 bonds (distance) P-C4' energy: -39.961 flat angles C4'-P-C4' energy: -35.663 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -36.337 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: 2 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -480.317587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.317587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.317587 (E_RNA) where: Base-Base interactions energy: -314.429 where: short stacking energy: -141.973 Base-Backbone interact. energy: -0.203 local terms energy: -165.685447 where: bonds (distance) C4'-P energy: -35.846 bonds (distance) P-C4' energy: -34.554 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -30.160 tors. eta vs tors. theta energy: -33.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -384.125232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.125232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.125232 (E_RNA) where: Base-Base interactions energy: -242.104 where: short stacking energy: -115.044 Base-Backbone interact. energy: -1.446 local terms energy: -140.574996 where: bonds (distance) C4'-P energy: -34.708 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -24.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -348.042536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.042536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.042536 (E_RNA) where: Base-Base interactions energy: -216.427 where: short stacking energy: -122.310 Base-Backbone interact. energy: -0.746 local terms energy: -130.869850 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -37.015 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -24.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -327.619296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.619296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.619296 (E_RNA) where: Base-Base interactions energy: -203.476 where: short stacking energy: -99.942 Base-Backbone interact. energy: -1.143 local terms energy: -122.999678 where: bonds (distance) C4'-P energy: -31.338 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -19.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -387.037466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.037466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.037466 (E_RNA) where: Base-Base interactions energy: -255.150 where: short stacking energy: -101.116 Base-Backbone interact. energy: -1.332 local terms energy: -130.554903 where: bonds (distance) C4'-P energy: -35.748 bonds (distance) P-C4' energy: -32.631 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -22.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -654.422555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.422555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.422555 (E_RNA) where: Base-Base interactions energy: -440.988 where: short stacking energy: -206.053 Base-Backbone interact. energy: -1.445 local terms energy: -211.989173 where: bonds (distance) C4'-P energy: -43.805 bonds (distance) P-C4' energy: -39.359 flat angles C4'-P-C4' energy: -42.318 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -60.136 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: 9 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -623.734555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.734555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.734555 (E_RNA) where: Base-Base interactions energy: -437.494 where: short stacking energy: -174.866 Base-Backbone interact. energy: -0.613 local terms energy: -185.627254 where: bonds (distance) C4'-P energy: -37.233 bonds (distance) P-C4' energy: -37.687 flat angles C4'-P-C4' energy: -36.934 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -47.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -608.529124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.529124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.529124 (E_RNA) where: Base-Base interactions energy: -423.596 where: short stacking energy: -195.500 Base-Backbone interact. energy: 0.126 local terms energy: -185.059512 where: bonds (distance) C4'-P energy: -31.351 bonds (distance) P-C4' energy: -34.836 flat angles C4'-P-C4' energy: -41.791 flat angles P-C4'-P energy: -23.586 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: 4, replica: 1 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -587.246777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.246777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.246777 (E_RNA) where: Base-Base interactions energy: -405.509 where: short stacking energy: -170.512 Base-Backbone interact. energy: -0.614 local terms energy: -181.123066 where: bonds (distance) C4'-P energy: -37.689 bonds (distance) P-C4' energy: -33.438 flat angles C4'-P-C4' energy: -44.235 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -45.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -510.672496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.672496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.672496 (E_RNA) where: Base-Base interactions energy: -353.407 where: short stacking energy: -159.937 Base-Backbone interact. energy: -1.016 local terms energy: -156.250367 where: bonds (distance) C4'-P energy: -34.339 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -38.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -475.840857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.840857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.840857 (E_RNA) where: Base-Base interactions energy: -295.270 where: short stacking energy: -148.200 Base-Backbone interact. energy: -0.178 local terms energy: -180.392840 where: bonds (distance) C4'-P energy: -36.376 bonds (distance) P-C4' energy: -37.468 flat angles C4'-P-C4' energy: -42.892 flat angles P-C4'-P energy: -28.575 tors. eta vs tors. theta energy: -35.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -413.753084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.753084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.753084 (E_RNA) where: Base-Base interactions energy: -274.027 where: short stacking energy: -119.442 Base-Backbone interact. energy: 1.719 local terms energy: -141.444505 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -37.958 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -24.479 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: 6 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -356.791987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.791987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.791987 (E_RNA) where: Base-Base interactions energy: -226.176 where: short stacking energy: -108.704 Base-Backbone interact. energy: 0.409 local terms energy: -131.024802 where: bonds (distance) C4'-P energy: -35.237 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -13.879 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: 3 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -406.120481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.120481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.120481 (E_RNA) where: Base-Base interactions energy: -257.141 where: short stacking energy: -109.751 Base-Backbone interact. energy: 0.676 local terms energy: -149.655351 where: bonds (distance) C4'-P energy: -35.934 bonds (distance) P-C4' energy: -36.961 flat angles C4'-P-C4' energy: -40.655 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: -23.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -313.200951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.200951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.200951 (E_RNA) where: Base-Base interactions energy: -183.884 where: short stacking energy: -105.212 Base-Backbone interact. energy: -0.365 local terms energy: -128.951295 where: bonds (distance) C4'-P energy: -36.759 bonds (distance) P-C4' energy: -18.668 flat angles C4'-P-C4' energy: -35.547 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -18.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -661.506306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.506306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.506306 (E_RNA) where: Base-Base interactions energy: -447.535 where: short stacking energy: -199.073 Base-Backbone interact. energy: -2.058 local terms energy: -211.913509 where: bonds (distance) C4'-P energy: -43.862 bonds (distance) P-C4' energy: -42.581 flat angles C4'-P-C4' energy: -37.007 flat angles P-C4'-P energy: -29.747 tors. eta vs tors. theta energy: -58.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -652.499022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.499022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.499022 (E_RNA) where: Base-Base interactions energy: -457.291 where: short stacking energy: -192.416 Base-Backbone interact. energy: 0.358 local terms energy: -195.565663 where: bonds (distance) C4'-P energy: -38.837 bonds (distance) P-C4' energy: -36.574 flat angles C4'-P-C4' energy: -37.283 flat angles P-C4'-P energy: -30.146 tors. eta vs tors. theta energy: -52.727 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: 7 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -611.909652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.909652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.909652 (E_RNA) where: Base-Base interactions energy: -430.671 where: short stacking energy: -181.587 Base-Backbone interact. energy: -0.112 local terms energy: -181.126175 where: bonds (distance) C4'-P energy: -34.465 bonds (distance) P-C4' energy: -37.452 flat angles C4'-P-C4' energy: -37.505 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -49.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -612.891178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.891178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.891178 (E_RNA) where: Base-Base interactions energy: -426.175 where: short stacking energy: -173.736 Base-Backbone interact. energy: -1.957 local terms energy: -184.759031 where: bonds (distance) C4'-P energy: -37.912 bonds (distance) P-C4' energy: -44.217 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -50.756 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: 5, replica: 8 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -535.601181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.601181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.601181 (E_RNA) where: Base-Base interactions energy: -367.090 where: short stacking energy: -169.378 Base-Backbone interact. energy: 2.383 local terms energy: -170.894103 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -39.325 flat angles C4'-P-C4' energy: -40.256 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -40.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -477.233300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.233300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.233300 (E_RNA) where: Base-Base interactions energy: -311.218 where: short stacking energy: -159.920 Base-Backbone interact. energy: -0.304 local terms energy: -165.710902 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -43.828 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -35.525 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: 10 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -427.983009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.983009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.983009 (E_RNA) where: Base-Base interactions energy: -268.583 where: short stacking energy: -125.348 Base-Backbone interact. energy: -1.484 local terms energy: -157.916212 where: bonds (distance) C4'-P energy: -37.427 bonds (distance) P-C4' energy: -35.080 flat angles C4'-P-C4' energy: -35.727 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -27.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -445.807870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.807870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.807870 (E_RNA) where: Base-Base interactions energy: -275.796 where: short stacking energy: -127.073 Base-Backbone interact. energy: -0.413 local terms energy: -169.599479 where: bonds (distance) C4'-P energy: -39.785 bonds (distance) P-C4' energy: -37.139 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -34.190 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: 6 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -338.023729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.023729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.023729 (E_RNA) where: Base-Base interactions energy: -212.583 where: short stacking energy: -112.867 Base-Backbone interact. energy: 0.443 local terms energy: -125.884031 where: bonds (distance) C4'-P energy: -33.329 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -18.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -316.905039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.905039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.905039 (E_RNA) where: Base-Base interactions energy: -190.688 where: short stacking energy: -88.952 Base-Backbone interact. energy: 0.395 local terms energy: -126.612201 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -28.724 tors. eta vs tors. theta energy: -12.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -664.782369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.782369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.782369 (E_RNA) where: Base-Base interactions energy: -457.978 where: short stacking energy: -191.727 Base-Backbone interact. energy: -1.067 local terms energy: -205.736668 where: bonds (distance) C4'-P energy: -38.117 bonds (distance) P-C4' energy: -39.712 flat angles C4'-P-C4' energy: -42.582 flat angles P-C4'-P energy: -33.831 tors. eta vs tors. theta energy: -51.495 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: 4 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -645.571013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.571013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.571013 (E_RNA) where: Base-Base interactions energy: -439.203 where: short stacking energy: -193.152 Base-Backbone interact. energy: -1.817 local terms energy: -204.550134 where: bonds (distance) C4'-P energy: -35.511 bonds (distance) P-C4' energy: -37.734 flat angles C4'-P-C4' energy: -45.281 flat angles P-C4'-P energy: -34.997 tors. eta vs tors. theta energy: -51.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -632.087647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.087647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.087647 (E_RNA) where: Base-Base interactions energy: -441.923 where: short stacking energy: -183.297 Base-Backbone interact. energy: -0.516 local terms energy: -189.648460 where: bonds (distance) C4'-P energy: -35.876 bonds (distance) P-C4' energy: -34.645 flat angles C4'-P-C4' energy: -40.887 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -50.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -622.685039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.685039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.685039 (E_RNA) where: Base-Base interactions energy: -417.242 where: short stacking energy: -182.870 Base-Backbone interact. energy: -1.406 local terms energy: -204.036310 where: bonds (distance) C4'-P energy: -36.994 bonds (distance) P-C4' energy: -41.750 flat angles C4'-P-C4' energy: -44.232 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -54.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -556.703774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.703774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.703774 (E_RNA) where: Base-Base interactions energy: -381.164 where: short stacking energy: -171.785 Base-Backbone interact. energy: -0.041 local terms energy: -175.498272 where: bonds (distance) C4'-P energy: -35.122 bonds (distance) P-C4' energy: -37.487 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -47.162 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: 40 Temperature: 1.150000 Total energy: -470.434089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.434089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.434089 (E_RNA) where: Base-Base interactions energy: -303.870 where: short stacking energy: -144.592 Base-Backbone interact. energy: -0.486 local terms energy: -166.077725 where: bonds (distance) C4'-P energy: -32.272 bonds (distance) P-C4' energy: -33.107 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -28.954 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: 3 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -447.909658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.909658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.909658 (E_RNA) where: Base-Base interactions energy: -278.954 where: short stacking energy: -121.995 Base-Backbone interact. energy: -1.503 local terms energy: -167.452641 where: bonds (distance) C4'-P energy: -36.977 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -38.061 flat angles P-C4'-P energy: -27.882 tors. eta vs tors. theta energy: -33.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -456.890365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.890365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.890365 (E_RNA) where: Base-Base interactions energy: -294.062 where: short stacking energy: -132.512 Base-Backbone interact. energy: 2.518 local terms energy: -165.347040 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -36.452 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -41.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -336.864465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.864465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.864465 (E_RNA) where: Base-Base interactions energy: -216.127 where: short stacking energy: -92.269 Base-Backbone interact. energy: -0.696 local terms energy: -120.042008 where: bonds (distance) C4'-P energy: -32.243 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -12.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -305.740720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.740720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.740720 (E_RNA) where: Base-Base interactions energy: -179.826 where: short stacking energy: -86.184 Base-Backbone interact. energy: -0.834 local terms energy: -125.079988 where: bonds (distance) C4'-P energy: -36.230 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -12.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -667.506970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.506970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.506970 (E_RNA) where: Base-Base interactions energy: -471.249 where: short stacking energy: -176.655 Base-Backbone interact. energy: -0.512 local terms energy: -195.745574 where: bonds (distance) C4'-P energy: -32.624 bonds (distance) P-C4' energy: -36.092 flat angles C4'-P-C4' energy: -46.617 flat angles P-C4'-P energy: -31.044 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -644.395735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.395735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.395735 (E_RNA) where: Base-Base interactions energy: -439.424 where: short stacking energy: -182.451 Base-Backbone interact. energy: -0.064 local terms energy: -204.907042 where: bonds (distance) C4'-P energy: -41.741 bonds (distance) P-C4' energy: -37.742 flat angles C4'-P-C4' energy: -42.535 flat angles P-C4'-P energy: -29.880 tors. eta vs tors. theta energy: -53.010 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: 3, replica: 4 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -629.441576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.441576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.441576 (E_RNA) where: Base-Base interactions energy: -426.894 where: short stacking energy: -182.356 Base-Backbone interact. energy: -0.080 local terms energy: -202.467208 where: bonds (distance) C4'-P energy: -39.584 bonds (distance) P-C4' energy: -40.170 flat angles C4'-P-C4' energy: -39.655 flat angles P-C4'-P energy: -28.378 tors. eta vs tors. theta energy: -54.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -597.937948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.937948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.937948 (E_RNA) where: Base-Base interactions energy: -421.877 where: short stacking energy: -167.019 Base-Backbone interact. energy: -0.282 local terms energy: -175.779187 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -32.828 flat angles C4'-P-C4' energy: -42.281 flat angles P-C4'-P energy: -28.500 tors. eta vs tors. theta energy: -42.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -533.644824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.644824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.644824 (E_RNA) where: Base-Base interactions energy: -353.435 where: short stacking energy: -148.816 Base-Backbone interact. energy: -0.418 local terms energy: -179.791601 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -41.315 flat angles C4'-P-C4' energy: -44.279 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -39.147 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: 6, replica: 3 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -481.195958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.195958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.195958 (E_RNA) where: Base-Base interactions energy: -310.843 where: short stacking energy: -142.070 Base-Backbone interact. energy: 2.232 local terms energy: -172.585037 where: bonds (distance) C4'-P energy: -35.305 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -40.116 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -39.171 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: 2 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -451.777252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.777252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.777252 (E_RNA) where: Base-Base interactions energy: -300.058 where: short stacking energy: -139.948 Base-Backbone interact. energy: -0.236 local terms energy: -151.483738 where: bonds (distance) C4'-P energy: -35.225 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -34.329 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -32.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -442.603430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.603430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.603430 (E_RNA) where: Base-Base interactions energy: -283.777 where: short stacking energy: -129.322 Base-Backbone interact. energy: -0.598 local terms energy: -158.228542 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -36.800 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -28.745 tors. eta vs tors. theta energy: -34.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -342.098993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.098993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.098993 (E_RNA) where: Base-Base interactions energy: -196.736 where: short stacking energy: -107.546 Base-Backbone interact. energy: -0.813 local terms energy: -144.550166 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -35.879 flat angles C4'-P-C4' energy: -37.575 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -23.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -338.829305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.829305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.829305 (E_RNA) where: Base-Base interactions energy: -211.323 where: short stacking energy: -89.198 Base-Backbone interact. energy: -0.829 local terms energy: -126.677508 where: bonds (distance) C4'-P energy: -37.769 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -13.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -664.388207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.388207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.388207 (E_RNA) where: Base-Base interactions energy: -470.785 where: short stacking energy: -184.953 Base-Backbone interact. energy: -1.035 local terms energy: -192.568379 where: bonds (distance) C4'-P energy: -31.310 bonds (distance) P-C4' energy: -43.889 flat angles C4'-P-C4' energy: -39.606 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -51.807 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: 7 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -644.906490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.906490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.906490 (E_RNA) where: Base-Base interactions energy: -458.976 where: short stacking energy: -203.260 Base-Backbone interact. energy: -0.304 local terms energy: -185.626904 where: bonds (distance) C4'-P energy: -37.581 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -41.919 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -57.513 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: 4 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -627.038302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.038302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.038302 (E_RNA) where: Base-Base interactions energy: -421.396 where: short stacking energy: -184.685 Base-Backbone interact. energy: -0.151 local terms energy: -205.490556 where: bonds (distance) C4'-P energy: -42.838 bonds (distance) P-C4' energy: -36.677 flat angles C4'-P-C4' energy: -37.947 flat angles P-C4'-P energy: -31.430 tors. eta vs tors. theta energy: -56.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -583.746798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.746798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.746798 (E_RNA) where: Base-Base interactions energy: -411.515 where: short stacking energy: -150.957 Base-Backbone interact. energy: -0.809 local terms energy: -171.422475 where: bonds (distance) C4'-P energy: -36.618 bonds (distance) P-C4' energy: -42.518 flat angles C4'-P-C4' energy: -36.714 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -39.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -528.026429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.026429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.026429 (E_RNA) where: Base-Base interactions energy: -350.610 where: short stacking energy: -172.298 Base-Backbone interact. energy: -0.180 local terms energy: -177.236619 where: bonds (distance) C4'-P energy: -34.807 bonds (distance) P-C4' energy: -38.315 flat angles C4'-P-C4' energy: -36.689 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -44.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -520.648325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.648325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.648325 (E_RNA) where: Base-Base interactions energy: -341.234 where: short stacking energy: -163.540 Base-Backbone interact. energy: 1.817 local terms energy: -181.231181 where: bonds (distance) C4'-P energy: -34.903 bonds (distance) P-C4' energy: -40.756 flat angles C4'-P-C4' energy: -39.662 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -42.382 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: 10 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -454.356259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.356259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.356259 (E_RNA) where: Base-Base interactions energy: -303.729 where: short stacking energy: -133.397 Base-Backbone interact. energy: -0.495 local terms energy: -150.131999 where: bonds (distance) C4'-P energy: -32.410 bonds (distance) P-C4' energy: -40.219 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -30.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -440.779713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.779713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.779713 (E_RNA) where: Base-Base interactions energy: -289.092 where: short stacking energy: -119.102 Base-Backbone interact. energy: 1.226 local terms energy: -152.914219 where: bonds (distance) C4'-P energy: -34.700 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -29.720 tors. eta vs tors. theta energy: -28.374 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: 9, replica: 5 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -321.446381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.446381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.446381 (E_RNA) where: Base-Base interactions energy: -168.280 where: short stacking energy: -75.612 Base-Backbone interact. energy: -0.486 local terms energy: -152.681182 where: bonds (distance) C4'-P energy: -38.357 bonds (distance) P-C4' energy: -41.150 flat angles C4'-P-C4' energy: -37.709 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -16.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -283.251266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.251266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.251266 (E_RNA) where: Base-Base interactions energy: -168.704 where: short stacking energy: -71.013 Base-Backbone interact. energy: -0.413 local terms energy: -114.133824 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -37.989 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -7.908 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: 9 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -669.080559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.080559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.080559 (E_RNA) where: Base-Base interactions energy: -478.471 where: short stacking energy: -182.442 Base-Backbone interact. energy: -1.514 local terms energy: -189.095152 where: bonds (distance) C4'-P energy: -34.591 bonds (distance) P-C4' energy: -39.953 flat angles C4'-P-C4' energy: -40.035 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -48.574 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: 7 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -638.637414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.637414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.637414 (E_RNA) where: Base-Base interactions energy: -428.548 where: short stacking energy: -189.336 Base-Backbone interact. energy: -0.776 local terms energy: -209.313401 where: bonds (distance) C4'-P energy: -44.409 bonds (distance) P-C4' energy: -40.339 flat angles C4'-P-C4' energy: -43.719 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: -53.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -615.762197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.762197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.762197 (E_RNA) where: Base-Base interactions energy: -420.460 where: short stacking energy: -175.975 Base-Backbone interact. energy: -0.342 local terms energy: -194.959748 where: bonds (distance) C4'-P energy: -37.362 bonds (distance) P-C4' energy: -41.109 flat angles C4'-P-C4' energy: -37.883 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -52.213 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: 4, replica: 1 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -592.393592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.393592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.393592 (E_RNA) where: Base-Base interactions energy: -415.083 where: short stacking energy: -166.749 Base-Backbone interact. energy: -1.451 local terms energy: -175.859744 where: bonds (distance) C4'-P energy: -31.805 bonds (distance) P-C4' energy: -33.475 flat angles C4'-P-C4' energy: -36.445 flat angles P-C4'-P energy: -28.295 tors. eta vs tors. theta energy: -45.839 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: 5, replica: 3 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -529.317980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.317980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.317980 (E_RNA) where: Base-Base interactions energy: -354.351 where: short stacking energy: -167.474 Base-Backbone interact. energy: -0.231 local terms energy: -174.736181 where: bonds (distance) C4'-P energy: -37.212 bonds (distance) P-C4' energy: -40.023 flat angles C4'-P-C4' energy: -40.209 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -42.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -496.624291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.624291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.624291 (E_RNA) where: Base-Base interactions energy: -320.735 where: short stacking energy: -139.376 Base-Backbone interact. energy: 1.722 local terms energy: -177.611670 where: bonds (distance) C4'-P energy: -34.709 bonds (distance) P-C4' energy: -39.615 flat angles C4'-P-C4' energy: -41.845 flat angles P-C4'-P energy: -28.819 tors. eta vs tors. theta energy: -32.624 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: 10 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -456.369577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.369577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.369577 (E_RNA) where: Base-Base interactions energy: -291.833 where: short stacking energy: -140.274 Base-Backbone interact. energy: -0.301 local terms energy: -164.235895 where: bonds (distance) C4'-P energy: -36.468 bonds (distance) P-C4' energy: -33.260 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -33.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -412.169388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.169388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.169388 (E_RNA) where: Base-Base interactions energy: -263.718 where: short stacking energy: -123.418 Base-Backbone interact. energy: -0.846 local terms energy: -147.605471 where: bonds (distance) C4'-P energy: -30.045 bonds (distance) P-C4' energy: -38.747 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -22.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -336.315514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.315514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.315514 (E_RNA) where: Base-Base interactions energy: -212.555 where: short stacking energy: -106.431 Base-Backbone interact. energy: -1.619 local terms energy: -122.141679 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -31.976 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -8.670 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: 43 Temperature: 1.350000 Total energy: -286.591896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.591896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.591896 (E_RNA) where: Base-Base interactions energy: -170.412 where: short stacking energy: -91.311 Base-Backbone interact. energy: 1.174 local terms energy: -117.354044 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -33.556 flat angles C4'-P-C4' energy: -21.464 flat angles P-C4'-P energy: -23.064 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: 9 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -669.672318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.672318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.672318 (E_RNA) where: Base-Base interactions energy: -475.632 where: short stacking energy: -182.687 Base-Backbone interact. energy: -2.373 local terms energy: -191.667054 where: bonds (distance) C4'-P energy: -36.093 bonds (distance) P-C4' energy: -40.112 flat angles C4'-P-C4' energy: -36.848 flat angles P-C4'-P energy: -28.059 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -648.422660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.422660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.422660 (E_RNA) where: Base-Base interactions energy: -451.248 where: short stacking energy: -196.198 Base-Backbone interact. energy: -0.534 local terms energy: -196.640449 where: bonds (distance) C4'-P energy: -34.720 bonds (distance) P-C4' energy: -35.442 flat angles C4'-P-C4' energy: -39.251 flat angles P-C4'-P energy: -37.123 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -610.514680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.514680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.514680 (E_RNA) where: Base-Base interactions energy: -421.339 where: short stacking energy: -186.390 Base-Backbone interact. energy: -0.113 local terms energy: -189.062900 where: bonds (distance) C4'-P energy: -35.658 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -41.817 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -53.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -592.178919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.178919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.178919 (E_RNA) where: Base-Base interactions energy: -413.674 where: short stacking energy: -165.835 Base-Backbone interact. energy: -0.455 local terms energy: -178.049629 where: bonds (distance) C4'-P energy: -41.551 bonds (distance) P-C4' energy: -36.540 flat angles C4'-P-C4' energy: -43.587 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -40.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -551.775524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.775524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.775524 (E_RNA) where: Base-Base interactions energy: -373.292 where: short stacking energy: -162.358 Base-Backbone interact. energy: -0.813 local terms energy: -177.670789 where: bonds (distance) C4'-P energy: -30.804 bonds (distance) P-C4' energy: -38.158 flat angles C4'-P-C4' energy: -37.461 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -46.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -534.903103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.903103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.903103 (E_RNA) where: Base-Base interactions energy: -355.623 where: short stacking energy: -164.939 Base-Backbone interact. energy: 0.952 local terms energy: -180.232832 where: bonds (distance) C4'-P energy: -30.872 bonds (distance) P-C4' energy: -38.604 flat angles C4'-P-C4' energy: -37.251 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -50.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -502.936953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.936953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.936953 (E_RNA) where: Base-Base interactions energy: -332.939 where: short stacking energy: -151.408 Base-Backbone interact. energy: -0.587 local terms energy: -169.411032 where: bonds (distance) C4'-P energy: -35.126 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -33.233 tors. eta vs tors. theta energy: -41.281 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: 8, replica: 10 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -424.834940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.834940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.834940 (E_RNA) where: Base-Base interactions energy: -274.625 where: short stacking energy: -120.500 Base-Backbone interact. energy: -0.350 local terms energy: -149.859556 where: bonds (distance) C4'-P energy: -32.494 bonds (distance) P-C4' energy: -38.220 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -23.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -325.804442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.804442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.804442 (E_RNA) where: Base-Base interactions energy: -187.510 where: short stacking energy: -94.736 Base-Backbone interact. energy: -1.127 local terms energy: -137.167507 where: bonds (distance) C4'-P energy: -36.170 bonds (distance) P-C4' energy: -33.683 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -18.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -321.524698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.524698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.524698 (E_RNA) where: Base-Base interactions energy: -184.666 where: short stacking energy: -101.478 Base-Backbone interact. energy: -1.320 local terms energy: -135.538980 where: bonds (distance) C4'-P energy: -30.497 bonds (distance) P-C4' energy: -31.592 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -28.279 tors. eta vs tors. theta energy: -20.361 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: 9 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -672.369886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.369886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.369886 (E_RNA) where: Base-Base interactions energy: -487.689 where: short stacking energy: -198.775 Base-Backbone interact. energy: -0.561 local terms energy: -184.120575 where: bonds (distance) C4'-P energy: -36.522 bonds (distance) P-C4' energy: -31.592 flat angles C4'-P-C4' energy: -41.574 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -632.143449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.143449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.143449 (E_RNA) where: Base-Base interactions energy: -428.592 where: short stacking energy: -178.490 Base-Backbone interact. energy: 0.737 local terms energy: -204.288440 where: bonds (distance) C4'-P energy: -38.692 bonds (distance) P-C4' energy: -34.993 flat angles C4'-P-C4' energy: -45.858 flat angles P-C4'-P energy: -30.292 tors. eta vs tors. theta energy: -54.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -646.624645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.624645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.624645 (E_RNA) where: Base-Base interactions energy: -445.415 where: short stacking energy: -192.254 Base-Backbone interact. energy: -0.368 local terms energy: -200.842260 where: bonds (distance) C4'-P energy: -37.737 bonds (distance) P-C4' energy: -40.040 flat angles C4'-P-C4' energy: -40.583 flat angles P-C4'-P energy: -30.267 tors. eta vs tors. theta energy: -52.215 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: 4, replica: 1 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -603.490189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.490189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.490189 (E_RNA) where: Base-Base interactions energy: -405.425 where: short stacking energy: -173.597 Base-Backbone interact. energy: -1.150 local terms energy: -196.915968 where: bonds (distance) C4'-P energy: -36.310 bonds (distance) P-C4' energy: -44.225 flat angles C4'-P-C4' energy: -43.820 flat angles P-C4'-P energy: -27.506 tors. eta vs tors. theta energy: -45.054 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: 8 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -533.943209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.943209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.943209 (E_RNA) where: Base-Base interactions energy: -348.861 where: short stacking energy: -172.147 Base-Backbone interact. energy: -0.751 local terms energy: -184.331658 where: bonds (distance) C4'-P energy: -33.393 bonds (distance) P-C4' energy: -34.912 flat angles C4'-P-C4' energy: -46.052 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -46.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -545.440922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.440922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.440922 (E_RNA) where: Base-Base interactions energy: -381.642 where: short stacking energy: -159.133 Base-Backbone interact. energy: -1.362 local terms energy: -162.436718 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -34.409 flat angles C4'-P-C4' energy: -36.063 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -36.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -496.688411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.688411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.688411 (E_RNA) where: Base-Base interactions energy: -332.968 where: short stacking energy: -159.706 Base-Backbone interact. energy: -0.174 local terms energy: -163.546661 where: bonds (distance) C4'-P energy: -38.651 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -43.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -478.699389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.699389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.699389 (E_RNA) where: Base-Base interactions energy: -340.342 where: short stacking energy: -151.915 Base-Backbone interact. energy: -0.537 local terms energy: -137.820440 where: bonds (distance) C4'-P energy: -31.210 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -15.667 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -37.318 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: 6 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -320.138457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.138457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.138457 (E_RNA) where: Base-Base interactions energy: -183.878 where: short stacking energy: -87.772 Base-Backbone interact. energy: 4.007 local terms energy: -140.267495 where: bonds (distance) C4'-P energy: -29.499 bonds (distance) P-C4' energy: -37.083 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -30.822 tors. eta vs tors. theta energy: -14.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -343.903148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.903148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.903148 (E_RNA) where: Base-Base interactions energy: -206.442 where: short stacking energy: -98.846 Base-Backbone interact. energy: -1.117 local terms energy: -136.343464 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -34.789 flat angles C4'-P-C4' energy: -35.075 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -20.577 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: 9 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -674.417812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.417812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.417812 (E_RNA) where: Base-Base interactions energy: -475.745 where: short stacking energy: -183.983 Base-Backbone interact. energy: -0.132 local terms energy: -198.541002 where: bonds (distance) C4'-P energy: -37.198 bonds (distance) P-C4' energy: -43.243 flat angles C4'-P-C4' energy: -40.959 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -50.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -635.974393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.974393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.974393 (E_RNA) where: Base-Base interactions energy: -438.941 where: short stacking energy: -188.898 Base-Backbone interact. energy: -0.287 local terms energy: -196.746833 where: bonds (distance) C4'-P energy: -33.690 bonds (distance) P-C4' energy: -37.447 flat angles C4'-P-C4' energy: -41.808 flat angles P-C4'-P energy: -31.768 tors. eta vs tors. theta energy: -52.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -630.042778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.042778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.042778 (E_RNA) where: Base-Base interactions energy: -428.947 where: short stacking energy: -183.846 Base-Backbone interact. energy: 0.459 local terms energy: -201.554332 where: bonds (distance) C4'-P energy: -35.510 bonds (distance) P-C4' energy: -38.045 flat angles C4'-P-C4' energy: -43.271 flat angles P-C4'-P energy: -31.748 tors. eta vs tors. theta energy: -52.981 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: 1 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -585.197091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.197091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.197091 (E_RNA) where: Base-Base interactions energy: -402.850 where: short stacking energy: -168.161 Base-Backbone interact. energy: -0.246 local terms energy: -182.101441 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -39.665 flat angles C4'-P-C4' energy: -40.153 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -46.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -559.295408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.295408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.295408 (E_RNA) where: Base-Base interactions energy: -379.229 where: short stacking energy: -165.538 Base-Backbone interact. energy: -1.485 local terms energy: -178.581130 where: bonds (distance) C4'-P energy: -32.627 bonds (distance) P-C4' energy: -38.171 flat angles C4'-P-C4' energy: -44.526 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -41.350 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: 6, replica: 8 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -508.748468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.748468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.748468 (E_RNA) where: Base-Base interactions energy: -332.919 where: short stacking energy: -156.400 Base-Backbone interact. energy: -0.764 local terms energy: -175.065591 where: bonds (distance) C4'-P energy: -32.198 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -29.737 tors. eta vs tors. theta energy: -48.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -525.922348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.922348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.922348 (E_RNA) where: Base-Base interactions energy: -362.303 where: short stacking energy: -156.336 Base-Backbone interact. energy: -0.114 local terms energy: -163.505664 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -32.968 flat angles C4'-P-C4' energy: -36.712 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -431.702832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.702832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.702832 (E_RNA) where: Base-Base interactions energy: -284.904 where: short stacking energy: -124.421 Base-Backbone interact. energy: -1.016 local terms energy: -145.783239 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -35.141 flat angles C4'-P-C4' energy: -39.504 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -24.947 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: 46 Temperature: 1.300000 Total energy: -348.306658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.306658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.306658 (E_RNA) where: Base-Base interactions energy: -219.770 where: short stacking energy: -97.017 Base-Backbone interact. energy: -0.072 local terms energy: -128.464198 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -34.591 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -8.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -301.125175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.125175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.125175 (E_RNA) where: Base-Base interactions energy: -159.123 where: short stacking energy: -86.115 Base-Backbone interact. energy: -0.539 local terms energy: -141.462935 where: bonds (distance) C4'-P energy: -34.627 bonds (distance) P-C4' energy: -34.549 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -22.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -670.725264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.725264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.725264 (E_RNA) where: Base-Base interactions energy: -468.902 where: short stacking energy: -194.406 Base-Backbone interact. energy: -0.678 local terms energy: -201.145047 where: bonds (distance) C4'-P energy: -38.195 bonds (distance) P-C4' energy: -38.762 flat angles C4'-P-C4' energy: -45.213 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -53.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -635.863158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.863158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.863158 (E_RNA) where: Base-Base interactions energy: -425.204 where: short stacking energy: -189.381 Base-Backbone interact. energy: 0.368 local terms energy: -211.027408 where: bonds (distance) C4'-P energy: -47.086 bonds (distance) P-C4' energy: -43.295 flat angles C4'-P-C4' energy: -36.224 flat angles P-C4'-P energy: -30.338 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: 3, replica: 7 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -639.512822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.512822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.512822 (E_RNA) where: Base-Base interactions energy: -431.240 where: short stacking energy: -193.149 Base-Backbone interact. energy: -0.638 local terms energy: -207.634811 where: bonds (distance) C4'-P energy: -37.634 bonds (distance) P-C4' energy: -40.782 flat angles C4'-P-C4' energy: -45.352 flat angles P-C4'-P energy: -29.279 tors. eta vs tors. theta energy: -54.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -592.734485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.734485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.734485 (E_RNA) where: Base-Base interactions energy: -409.353 where: short stacking energy: -165.788 Base-Backbone interact. energy: -1.003 local terms energy: -182.378645 where: bonds (distance) C4'-P energy: -37.317 bonds (distance) P-C4' energy: -34.638 flat angles C4'-P-C4' energy: -35.263 flat angles P-C4'-P energy: -29.266 tors. eta vs tors. theta energy: -45.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -578.384958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.384958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.384958 (E_RNA) where: Base-Base interactions energy: -397.909 where: short stacking energy: -166.187 Base-Backbone interact. energy: -1.135 local terms energy: -179.340865 where: bonds (distance) C4'-P energy: -40.402 bonds (distance) P-C4' energy: -34.236 flat angles C4'-P-C4' energy: -36.760 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -42.355 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: 2 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -539.566620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.566620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.566620 (E_RNA) where: Base-Base interactions energy: -347.018 where: short stacking energy: -167.307 Base-Backbone interact. energy: 1.312 local terms energy: -193.860247 where: bonds (distance) C4'-P energy: -41.138 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -42.218 flat angles P-C4'-P energy: -32.584 tors. eta vs tors. theta energy: -46.272 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: 47 Temperature: 1.200000 Total energy: -509.066489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.066489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.066489 (E_RNA) where: Base-Base interactions energy: -355.637 where: short stacking energy: -160.252 Base-Backbone interact. energy: -0.660 local terms energy: -152.770393 where: bonds (distance) C4'-P energy: -35.680 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -40.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -363.978094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.978094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.978094 (E_RNA) where: Base-Base interactions energy: -221.098 where: short stacking energy: -107.498 Base-Backbone interact. energy: -0.347 local terms energy: -142.533324 where: bonds (distance) C4'-P energy: -33.049 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -44.087 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -13.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -331.421502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.421502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.421502 (E_RNA) where: Base-Base interactions energy: -203.062 where: short stacking energy: -103.576 Base-Backbone interact. energy: -0.944 local terms energy: -127.414893 where: bonds (distance) C4'-P energy: -32.094 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -35.484 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -15.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -286.550310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.550310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.550310 (E_RNA) where: Base-Base interactions energy: -171.231 where: short stacking energy: -84.886 Base-Backbone interact. energy: -1.015 local terms energy: -114.304134 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -36.793 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -10.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -674.417369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.417369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.417369 (E_RNA) where: Base-Base interactions energy: -469.820 where: short stacking energy: -194.494 Base-Backbone interact. energy: -0.261 local terms energy: -204.335980 where: bonds (distance) C4'-P energy: -35.320 bonds (distance) P-C4' energy: -41.565 flat angles C4'-P-C4' energy: -43.916 flat angles P-C4'-P energy: -32.112 tors. eta vs tors. theta energy: -51.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -636.147536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.147536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.147536 (E_RNA) where: Base-Base interactions energy: -418.914 where: short stacking energy: -183.247 Base-Backbone interact. energy: -0.393 local terms energy: -216.840581 where: bonds (distance) C4'-P energy: -41.812 bonds (distance) P-C4' energy: -36.968 flat angles C4'-P-C4' energy: -46.611 flat angles P-C4'-P energy: -31.551 tors. eta vs tors. theta energy: -59.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -595.627280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.627280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.627280 (E_RNA) where: Base-Base interactions energy: -408.541 where: short stacking energy: -172.252 Base-Backbone interact. energy: -0.857 local terms energy: -186.228531 where: bonds (distance) C4'-P energy: -37.193 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -45.040 flat angles P-C4'-P energy: -32.482 tors. eta vs tors. theta energy: -41.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -634.195601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.195601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.195601 (E_RNA) where: Base-Base interactions energy: -433.625 where: short stacking energy: -188.144 Base-Backbone interact. energy: -1.549 local terms energy: -199.020639 where: bonds (distance) C4'-P energy: -32.991 bonds (distance) P-C4' energy: -40.997 flat angles C4'-P-C4' energy: -40.435 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -57.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -590.136153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.136153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.136153 (E_RNA) where: Base-Base interactions energy: -414.787 where: short stacking energy: -155.688 Base-Backbone interact. energy: -1.171 local terms energy: -174.178061 where: bonds (distance) C4'-P energy: -30.120 bonds (distance) P-C4' energy: -34.994 flat angles C4'-P-C4' energy: -39.548 flat angles P-C4'-P energy: -27.632 tors. eta vs tors. theta energy: -41.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -523.812520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.812520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.812520 (E_RNA) where: Base-Base interactions energy: -342.747 where: short stacking energy: -151.384 Base-Backbone interact. energy: -0.145 local terms energy: -180.921449 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -43.358 flat angles C4'-P-C4' energy: -41.598 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -38.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -506.220013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.220013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.220013 (E_RNA) where: Base-Base interactions energy: -335.825 where: short stacking energy: -145.558 Base-Backbone interact. energy: 0.503 local terms energy: -170.897546 where: bonds (distance) C4'-P energy: -32.697 bonds (distance) P-C4' energy: -36.298 flat angles C4'-P-C4' energy: -37.400 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -37.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -362.345191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.345191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.345191 (E_RNA) where: Base-Base interactions energy: -220.172 where: short stacking energy: -113.756 Base-Backbone interact. energy: 0.229 local terms energy: -142.402340 where: bonds (distance) C4'-P energy: -30.352 bonds (distance) P-C4' energy: -37.084 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -17.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -350.316606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.316606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.316606 (E_RNA) where: Base-Base interactions energy: -211.595 where: short stacking energy: -106.478 Base-Backbone interact. energy: -0.324 local terms energy: -138.398051 where: bonds (distance) C4'-P energy: -30.703 bonds (distance) P-C4' energy: -36.184 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -26.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -285.141037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.141037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.141037 (E_RNA) where: Base-Base interactions energy: -163.279 where: short stacking energy: -96.840 Base-Backbone interact. energy: -0.470 local terms energy: -121.391710 where: bonds (distance) C4'-P energy: -31.672 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -13.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -664.112336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.112336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.112336 (E_RNA) where: Base-Base interactions energy: -472.833 where: short stacking energy: -183.768 Base-Backbone interact. energy: -1.267 local terms energy: -190.012080 where: bonds (distance) C4'-P energy: -35.237 bonds (distance) P-C4' energy: -35.462 flat angles C4'-P-C4' energy: -41.257 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -52.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -623.435596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.435596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.435596 (E_RNA) where: Base-Base interactions energy: -427.289 where: short stacking energy: -197.230 Base-Backbone interact. energy: -0.080 local terms energy: -196.067259 where: bonds (distance) C4'-P energy: -38.228 bonds (distance) P-C4' energy: -41.453 flat angles C4'-P-C4' energy: -41.441 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -51.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -620.200141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.200141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.200141 (E_RNA) where: Base-Base interactions energy: -422.312 where: short stacking energy: -195.397 Base-Backbone interact. energy: -0.028 local terms energy: -197.860486 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -41.228 flat angles C4'-P-C4' energy: -42.497 flat angles P-C4'-P energy: -32.345 tors. eta vs tors. theta energy: -51.634 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: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -602.413253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.413253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.413253 (E_RNA) where: Base-Base interactions energy: -437.141 where: short stacking energy: -173.016 Base-Backbone interact. energy: -0.646 local terms energy: -164.626014 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -36.776 flat angles C4'-P-C4' energy: -39.256 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -42.846 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: 7 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -614.836074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.836074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.836074 (E_RNA) where: Base-Base interactions energy: -427.762 where: short stacking energy: -179.000 Base-Backbone interact. energy: 0.265 local terms energy: -187.338776 where: bonds (distance) C4'-P energy: -35.300 bonds (distance) P-C4' energy: -35.714 flat angles C4'-P-C4' energy: -39.384 flat angles P-C4'-P energy: -32.154 tors. eta vs tors. theta energy: -44.787 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: 49 Temperature: 1.150000 Total energy: -512.899489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.899489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.899489 (E_RNA) where: Base-Base interactions energy: -333.707 where: short stacking energy: -153.707 Base-Backbone interact. energy: -0.818 local terms energy: -178.374220 where: bonds (distance) C4'-P energy: -38.934 bonds (distance) P-C4' energy: -34.892 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -46.225 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: 8 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -516.193388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.193388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.193388 (E_RNA) where: Base-Base interactions energy: -347.595 where: short stacking energy: -144.618 Base-Backbone interact. energy: -0.651 local terms energy: -167.947352 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -40.721 flat angles C4'-P-C4' energy: -38.045 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -41.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -362.846574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.846574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.846574 (E_RNA) where: Base-Base interactions energy: -222.701 where: short stacking energy: -125.418 Base-Backbone interact. energy: 3.643 local terms energy: -143.787930 where: bonds (distance) C4'-P energy: -32.266 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -42.409 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -21.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -304.414158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.414158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.414158 (E_RNA) where: Base-Base interactions energy: -187.482 where: short stacking energy: -89.761 Base-Backbone interact. energy: -0.754 local terms energy: -116.178276 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -35.693 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -10.283 tors. eta vs tors. theta energy: -15.582 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: 49 Temperature: 1.350000 Total energy: -323.620630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.620630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.620630 (E_RNA) where: Base-Base interactions energy: -188.286 where: short stacking energy: -89.460 Base-Backbone interact. energy: -1.097 local terms energy: -134.237699 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -38.641 flat angles C4'-P-C4' energy: -35.676 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -9.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -670.263972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.263972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.263972 (E_RNA) where: Base-Base interactions energy: -465.733 where: short stacking energy: -198.147 Base-Backbone interact. energy: -0.402 local terms energy: -204.129337 where: bonds (distance) C4'-P energy: -35.548 bonds (distance) P-C4' energy: -38.712 flat angles C4'-P-C4' energy: -44.793 flat angles P-C4'-P energy: -31.375 tors. eta vs tors. theta energy: -53.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -632.498524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.498524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.498524 (E_RNA) where: Base-Base interactions energy: -429.333 where: short stacking energy: -177.554 Base-Backbone interact. energy: -0.847 local terms energy: -202.318277 where: bonds (distance) C4'-P energy: -38.070 bonds (distance) P-C4' energy: -36.439 flat angles C4'-P-C4' energy: -38.396 flat angles P-C4'-P energy: -37.464 tors. eta vs tors. theta energy: -51.949 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: 3 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -596.983105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.983105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.983105 (E_RNA) where: Base-Base interactions energy: -428.767 where: short stacking energy: -173.428 Base-Backbone interact. energy: 1.030 local terms energy: -169.245511 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -38.035 flat angles C4'-P-C4' energy: -37.269 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -41.572 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: 1 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -587.337333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.337333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.337333 (E_RNA) where: Base-Base interactions energy: -397.200 where: short stacking energy: -160.464 Base-Backbone interact. energy: 2.016 local terms energy: -192.152983 where: bonds (distance) C4'-P energy: -35.029 bonds (distance) P-C4' energy: -42.020 flat angles C4'-P-C4' energy: -40.152 flat angles P-C4'-P energy: -30.190 tors. eta vs tors. theta energy: -44.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -602.670871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.670871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.670871 (E_RNA) where: Base-Base interactions energy: -412.481 where: short stacking energy: -179.328 Base-Backbone interact. energy: -0.497 local terms energy: -189.693662 where: bonds (distance) C4'-P energy: -37.833 bonds (distance) P-C4' energy: -37.162 flat angles C4'-P-C4' energy: -39.049 flat angles P-C4'-P energy: -29.052 tors. eta vs tors. theta energy: -46.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -525.404414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.404414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.404414 (E_RNA) where: Base-Base interactions energy: -359.094 where: short stacking energy: -159.569 Base-Backbone interact. energy: -0.876 local terms energy: -165.434128 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -37.843 flat angles C4'-P-C4' energy: -36.013 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -39.307 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: 50 Temperature: 1.200000 Total energy: -506.082706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.082706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.082706 (E_RNA) where: Base-Base interactions energy: -327.609 where: short stacking energy: -150.663 Base-Backbone interact. energy: 0.872 local terms energy: -179.345481 where: bonds (distance) C4'-P energy: -31.044 bonds (distance) P-C4' energy: -40.466 flat angles C4'-P-C4' energy: -42.257 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -46.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -388.310845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.310845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.310845 (E_RNA) where: Base-Base interactions energy: -242.283 where: short stacking energy: -119.282 Base-Backbone interact. energy: -0.101 local terms energy: -145.926334 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -37.347 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -33.462 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: 9, replica: 6 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -323.740987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.740987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.740987 (E_RNA) where: Base-Base interactions energy: -174.987 where: short stacking energy: -102.370 Base-Backbone interact. energy: -0.959 local terms energy: -147.795076 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -41.225 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -21.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -270.178829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.178829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.178829 (E_RNA) where: Base-Base interactions energy: -159.984 where: short stacking energy: -83.828 Base-Backbone interact. energy: -1.033 local terms energy: -109.161942 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -9.690 tors. eta vs tors. theta energy: -12.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -685.533587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.533587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.533587 (E_RNA) where: Base-Base interactions energy: -480.316 where: short stacking energy: -204.313 Base-Backbone interact. energy: -0.192 local terms energy: -205.025824 where: bonds (distance) C4'-P energy: -38.215 bonds (distance) P-C4' energy: -37.035 flat angles C4'-P-C4' energy: -41.490 flat angles P-C4'-P energy: -31.787 tors. eta vs tors. theta energy: -56.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -624.508636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.508636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.508636 (E_RNA) where: Base-Base interactions energy: -417.602 where: short stacking energy: -193.057 Base-Backbone interact. energy: -1.106 local terms energy: -205.801191 where: bonds (distance) C4'-P energy: -39.770 bonds (distance) P-C4' energy: -36.479 flat angles C4'-P-C4' energy: -44.824 flat angles P-C4'-P energy: -31.770 tors. eta vs tors. theta energy: -52.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -593.455840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.455840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.455840 (E_RNA) where: Base-Base interactions energy: -417.685 where: short stacking energy: -173.477 Base-Backbone interact. energy: -0.302 local terms energy: -175.468542 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -36.969 flat angles C4'-P-C4' energy: -37.268 flat angles P-C4'-P energy: -29.727 tors. eta vs tors. theta energy: -43.117 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: 4, replica: 1 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -608.037081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.037081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.037081 (E_RNA) where: Base-Base interactions energy: -426.759 where: short stacking energy: -177.376 Base-Backbone interact. energy: 2.141 local terms energy: -183.419539 where: bonds (distance) C4'-P energy: -31.490 bonds (distance) P-C4' energy: -40.178 flat angles C4'-P-C4' energy: -45.077 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -40.882 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: 7 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -589.955313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.955313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.955313 (E_RNA) where: Base-Base interactions energy: -404.185 where: short stacking energy: -179.389 Base-Backbone interact. energy: -0.330 local terms energy: -185.440364 where: bonds (distance) C4'-P energy: -35.039 bonds (distance) P-C4' energy: -32.183 flat angles C4'-P-C4' energy: -39.018 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -55.969 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: 8 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -533.231908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.231908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.231908 (E_RNA) where: Base-Base interactions energy: -368.757 where: short stacking energy: -152.213 Base-Backbone interact. energy: -0.069 local terms energy: -164.405687 where: bonds (distance) C4'-P energy: -31.123 bonds (distance) P-C4' energy: -38.725 flat angles C4'-P-C4' energy: -38.528 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -34.868 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: 2 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -490.459827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.459827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.459827 (E_RNA) where: Base-Base interactions energy: -321.483 where: short stacking energy: -133.536 Base-Backbone interact. energy: 0.264 local terms energy: -169.240806 where: bonds (distance) C4'-P energy: -39.080 bonds (distance) P-C4' energy: -32.032 flat angles C4'-P-C4' energy: -40.620 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -30.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -395.378061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.378061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.378061 (E_RNA) where: Base-Base interactions energy: -252.528 where: short stacking energy: -124.596 Base-Backbone interact. energy: -0.359 local terms energy: -142.490621 where: bonds (distance) C4'-P energy: -30.195 bonds (distance) P-C4' energy: -35.921 flat angles C4'-P-C4' energy: -35.037 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -22.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -343.559333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.559333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.559333 (E_RNA) where: Base-Base interactions energy: -210.603 where: short stacking energy: -102.376 Base-Backbone interact. energy: -0.769 local terms energy: -132.187756 where: bonds (distance) C4'-P energy: -28.199 bonds (distance) P-C4' energy: -33.907 flat angles C4'-P-C4' energy: -38.254 flat angles P-C4'-P energy: -9.635 tors. eta vs tors. theta energy: -22.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -246.236895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.236895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.236895 (E_RNA) where: Base-Base interactions energy: -127.106 where: short stacking energy: -73.796 Base-Backbone interact. energy: 1.271 local terms energy: -120.401337 where: bonds (distance) C4'-P energy: -40.178 bonds (distance) P-C4' energy: -39.058 flat angles C4'-P-C4' energy: -21.165 flat angles P-C4'-P energy: -9.127 tors. eta vs tors. theta energy: -10.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -683.772966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.772966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.772966 (E_RNA) where: Base-Base interactions energy: -474.768 where: short stacking energy: -207.134 Base-Backbone interact. energy: -2.451 local terms energy: -206.553862 where: bonds (distance) C4'-P energy: -37.177 bonds (distance) P-C4' energy: -40.452 flat angles C4'-P-C4' energy: -43.836 flat angles P-C4'-P energy: -29.011 tors. eta vs tors. theta energy: -56.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -625.505203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.505203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.505203 (E_RNA) where: Base-Base interactions energy: -426.556 where: short stacking energy: -187.767 Base-Backbone interact. energy: -0.746 local terms energy: -198.203705 where: bonds (distance) C4'-P energy: -39.424 bonds (distance) P-C4' energy: -38.945 flat angles C4'-P-C4' energy: -46.093 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -49.516 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: 1 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -607.239394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.239394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.239394 (E_RNA) where: Base-Base interactions energy: -413.643 where: short stacking energy: -170.502 Base-Backbone interact. energy: -0.306 local terms energy: -193.289972 where: bonds (distance) C4'-P energy: -37.342 bonds (distance) P-C4' energy: -41.577 flat angles C4'-P-C4' energy: -39.456 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -50.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -563.529543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.529543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.529543 (E_RNA) where: Base-Base interactions energy: -398.142 where: short stacking energy: -154.579 Base-Backbone interact. energy: 0.472 local terms energy: -165.859208 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -42.767 flat angles C4'-P-C4' energy: -38.479 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -34.445 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: 5, replica: 7 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -607.744455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.744455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.744455 (E_RNA) where: Base-Base interactions energy: -416.636 where: short stacking energy: -179.872 Base-Backbone interact. energy: 0.223 local terms energy: -191.331359 where: bonds (distance) C4'-P energy: -37.273 bonds (distance) P-C4' energy: -39.665 flat angles C4'-P-C4' energy: -38.669 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -50.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -517.673087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.673087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.673087 (E_RNA) where: Base-Base interactions energy: -330.611 where: short stacking energy: -163.056 Base-Backbone interact. energy: -0.352 local terms energy: -186.710079 where: bonds (distance) C4'-P energy: -39.091 bonds (distance) P-C4' energy: -40.438 flat angles C4'-P-C4' energy: -41.729 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -45.380 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: 2 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -525.312269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.312269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.312269 (E_RNA) where: Base-Base interactions energy: -346.185 where: short stacking energy: -155.797 Base-Backbone interact. energy: -0.126 local terms energy: -179.001982 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -35.994 flat angles C4'-P-C4' energy: -37.488 flat angles P-C4'-P energy: -27.843 tors. eta vs tors. theta energy: -50.606 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: 10 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -386.041637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.041637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.041637 (E_RNA) where: Base-Base interactions energy: -227.602 where: short stacking energy: -112.507 Base-Backbone interact. energy: 1.038 local terms energy: -159.477375 where: bonds (distance) C4'-P energy: -32.380 bonds (distance) P-C4' energy: -36.652 flat angles C4'-P-C4' energy: -37.873 flat angles P-C4'-P energy: -28.758 tors. eta vs tors. theta energy: -23.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -396.509025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.509025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.509025 (E_RNA) where: Base-Base interactions energy: -265.631 where: short stacking energy: -122.377 Base-Backbone interact. energy: -0.585 local terms energy: -130.292573 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -33.240 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: -23.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -171.254694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.254694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.254694 (E_RNA) where: Base-Base interactions energy: -62.535 where: short stacking energy: -54.261 Base-Backbone interact. energy: 4.856 local terms energy: -113.576608 where: bonds (distance) C4'-P energy: -30.920 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -0.935 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: 9 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -673.532158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.532158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.532158 (E_RNA) where: Base-Base interactions energy: -464.431 where: short stacking energy: -206.915 Base-Backbone interact. energy: -0.146 local terms energy: -208.955692 where: bonds (distance) C4'-P energy: -37.047 bonds (distance) P-C4' energy: -39.655 flat angles C4'-P-C4' energy: -41.953 flat angles P-C4'-P energy: -33.014 tors. eta vs tors. theta energy: -57.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -625.172539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.172539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.172539 (E_RNA) where: Base-Base interactions energy: -433.203 where: short stacking energy: -188.336 Base-Backbone interact. energy: -0.488 local terms energy: -191.481706 where: bonds (distance) C4'-P energy: -37.656 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -41.407 flat angles P-C4'-P energy: -25.922 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: 4 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -600.074989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.074989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.074989 (E_RNA) where: Base-Base interactions energy: -416.656 where: short stacking energy: -188.623 Base-Backbone interact. energy: -1.338 local terms energy: -182.081006 where: bonds (distance) C4'-P energy: -32.011 bonds (distance) P-C4' energy: -32.941 flat angles C4'-P-C4' energy: -43.971 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -46.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -619.525085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.525085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.525085 (E_RNA) where: Base-Base interactions energy: -424.983 where: short stacking energy: -178.163 Base-Backbone interact. energy: -0.934 local terms energy: -193.608015 where: bonds (distance) C4'-P energy: -40.723 bonds (distance) P-C4' energy: -35.011 flat angles C4'-P-C4' energy: -39.189 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -54.833 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: 3 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -579.756984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.756984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.756984 (E_RNA) where: Base-Base interactions energy: -393.584 where: short stacking energy: -164.383 Base-Backbone interact. energy: -1.101 local terms energy: -185.071247 where: bonds (distance) C4'-P energy: -41.453 bonds (distance) P-C4' energy: -37.606 flat angles C4'-P-C4' energy: -42.836 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -36.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -519.912485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.912485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.912485 (E_RNA) where: Base-Base interactions energy: -343.228 where: short stacking energy: -133.140 Base-Backbone interact. energy: -0.891 local terms energy: -175.793565 where: bonds (distance) C4'-P energy: -35.456 bonds (distance) P-C4' energy: -40.827 flat angles C4'-P-C4' energy: -41.622 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -39.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -486.356442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.356442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.356442 (E_RNA) where: Base-Base interactions energy: -311.814 where: short stacking energy: -138.599 Base-Backbone interact. energy: -0.413 local terms energy: -174.128636 where: bonds (distance) C4'-P energy: -31.554 bonds (distance) P-C4' energy: -35.656 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -34.065 tors. eta vs tors. theta energy: -40.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -395.420043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.420043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.420043 (E_RNA) where: Base-Base interactions energy: -230.118 where: short stacking energy: -123.953 Base-Backbone interact. energy: 0.258 local terms energy: -165.560041 where: bonds (distance) C4'-P energy: -32.834 bonds (distance) P-C4' energy: -38.894 flat angles C4'-P-C4' energy: -37.756 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -34.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -375.975489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.975489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.975489 (E_RNA) where: Base-Base interactions energy: -238.946 where: short stacking energy: -104.139 Base-Backbone interact. energy: 0.754 local terms energy: -137.783837 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -36.462 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -18.746 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: 10, replica: 5 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -196.313416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.313416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.313416 (E_RNA) where: Base-Base interactions energy: -70.805 where: short stacking energy: -67.882 Base-Backbone interact. energy: -0.719 local terms energy: -124.790073 where: bonds (distance) C4'-P energy: -38.960 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -36.614 flat angles P-C4'-P energy: -13.998 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: 54 Temperature: 0.900000 Total energy: -649.462589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.462589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.462589 (E_RNA) where: Base-Base interactions energy: -450.622 where: short stacking energy: -197.725 Base-Backbone interact. energy: -0.541 local terms energy: -198.299261 where: bonds (distance) C4'-P energy: -32.177 bonds (distance) P-C4' energy: -40.283 flat angles C4'-P-C4' energy: -40.083 flat angles P-C4'-P energy: -28.559 tors. eta vs tors. theta energy: -57.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -662.531645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.531645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.531645 (E_RNA) where: Base-Base interactions energy: -466.339 where: short stacking energy: -200.034 Base-Backbone interact. energy: -0.541 local terms energy: -195.651059 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -40.181 flat angles C4'-P-C4' energy: -43.449 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -62.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -627.660448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.660448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.660448 (E_RNA) where: Base-Base interactions energy: -441.437 where: short stacking energy: -197.086 Base-Backbone interact. energy: -0.023 local terms energy: -186.200540 where: bonds (distance) C4'-P energy: -34.653 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -46.635 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -57.486 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: 4 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -597.342938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.342938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.342938 (E_RNA) where: Base-Base interactions energy: -428.663 where: short stacking energy: -192.257 Base-Backbone interact. energy: -0.629 local terms energy: -168.050682 where: bonds (distance) C4'-P energy: -28.858 bonds (distance) P-C4' energy: -32.664 flat angles C4'-P-C4' energy: -42.844 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -42.674 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: 5, replica: 3 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -541.800690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.800690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.800690 (E_RNA) where: Base-Base interactions energy: -371.482 where: short stacking energy: -146.791 Base-Backbone interact. energy: 0.456 local terms energy: -170.774842 where: bonds (distance) C4'-P energy: -39.684 bonds (distance) P-C4' energy: -34.241 flat angles C4'-P-C4' energy: -42.059 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -30.016 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: 6, replica: 8 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -520.989392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.989392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.989392 (E_RNA) where: Base-Base interactions energy: -356.680 where: short stacking energy: -161.854 Base-Backbone interact. energy: -0.148 local terms energy: -164.161631 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -32.501 flat angles C4'-P-C4' energy: -37.887 flat angles P-C4'-P energy: -30.765 tors. eta vs tors. theta energy: -33.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -461.976701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.976701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.976701 (E_RNA) where: Base-Base interactions energy: -306.539 where: short stacking energy: -139.073 Base-Backbone interact. energy: -1.198 local terms energy: -154.239418 where: bonds (distance) C4'-P energy: -31.467 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -37.195 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -38.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -362.316772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.316772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.316772 (E_RNA) where: Base-Base interactions energy: -212.397 where: short stacking energy: -102.752 Base-Backbone interact. energy: -0.874 local terms energy: -149.044999 where: bonds (distance) C4'-P energy: -40.550 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -21.656 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: 9, replica: 6 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -394.972637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.972637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.972637 (E_RNA) where: Base-Base interactions energy: -272.849 where: short stacking energy: -120.429 Base-Backbone interact. energy: 0.312 local terms energy: -122.435943 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -28.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -182.753118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.753118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.753118 (E_RNA) where: Base-Base interactions energy: -74.126 where: short stacking energy: -73.362 Base-Backbone interact. energy: 1.171 local terms energy: -109.798183 where: bonds (distance) C4'-P energy: -34.531 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -4.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -666.500741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.500741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.500741 (E_RNA) where: Base-Base interactions energy: -451.838 where: short stacking energy: -199.884 Base-Backbone interact. energy: 0.033 local terms energy: -214.695828 where: bonds (distance) C4'-P energy: -36.819 bonds (distance) P-C4' energy: -40.377 flat angles C4'-P-C4' energy: -43.220 flat angles P-C4'-P energy: -37.388 tors. eta vs tors. theta energy: -56.893 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: 2, replica: 7 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -659.309837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.309837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.309837 (E_RNA) where: Base-Base interactions energy: -455.108 where: short stacking energy: -205.032 Base-Backbone interact. energy: -1.074 local terms energy: -203.127529 where: bonds (distance) C4'-P energy: -34.447 bonds (distance) P-C4' energy: -40.088 flat angles C4'-P-C4' energy: -40.598 flat angles P-C4'-P energy: -29.948 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: 9 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -655.576680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.576680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.576680 (E_RNA) where: Base-Base interactions energy: -458.416 where: short stacking energy: -197.953 Base-Backbone interact. energy: -0.022 local terms energy: -197.138303 where: bonds (distance) C4'-P energy: -36.903 bonds (distance) P-C4' energy: -33.863 flat angles C4'-P-C4' energy: -39.501 flat angles P-C4'-P energy: -29.535 tors. eta vs tors. theta energy: -57.336 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: 4, replica: 4 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -577.123160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.123160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.123160 (E_RNA) where: Base-Base interactions energy: -395.416 where: short stacking energy: -172.202 Base-Backbone interact. energy: 0.076 local terms energy: -181.783618 where: bonds (distance) C4'-P energy: -38.998 bonds (distance) P-C4' energy: -32.382 flat angles C4'-P-C4' energy: -38.384 flat angles P-C4'-P energy: -27.396 tors. eta vs tors. theta energy: -44.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -571.052479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.052479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.052479 (E_RNA) where: Base-Base interactions energy: -387.471 where: short stacking energy: -161.653 Base-Backbone interact. energy: -1.022 local terms energy: -182.558682 where: bonds (distance) C4'-P energy: -40.029 bonds (distance) P-C4' energy: -38.014 flat angles C4'-P-C4' energy: -35.708 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -44.510 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: 6, replica: 8 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -514.132211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.132211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.132211 (E_RNA) where: Base-Base interactions energy: -339.333 where: short stacking energy: -163.333 Base-Backbone interact. energy: -1.695 local terms energy: -173.104139 where: bonds (distance) C4'-P energy: -35.708 bonds (distance) P-C4' energy: -33.856 flat angles C4'-P-C4' energy: -36.312 flat angles P-C4'-P energy: -28.993 tors. eta vs tors. theta energy: -38.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -513.701576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.701576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.701576 (E_RNA) where: Base-Base interactions energy: -337.329 where: short stacking energy: -157.609 Base-Backbone interact. energy: -0.279 local terms energy: -176.093909 where: bonds (distance) C4'-P energy: -32.902 bonds (distance) P-C4' energy: -39.912 flat angles C4'-P-C4' energy: -42.754 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -41.700 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: 8, replica: 6 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -430.234903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.234903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.234903 (E_RNA) where: Base-Base interactions energy: -280.340 where: short stacking energy: -115.564 Base-Backbone interact. energy: -0.484 local terms energy: -149.410299 where: bonds (distance) C4'-P energy: -36.753 bonds (distance) P-C4' energy: -37.180 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -25.447 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: 10 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -293.183820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.183820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.183820 (E_RNA) where: Base-Base interactions energy: -176.088 where: short stacking energy: -109.261 Base-Backbone interact. energy: 0.179 local terms energy: -117.274885 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -36.539 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -13.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -222.338225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.338225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.338225 (E_RNA) where: Base-Base interactions energy: -105.888 where: short stacking energy: -66.981 Base-Backbone interact. energy: 0.512 local terms energy: -116.962547 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -34.667 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: 0.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -661.579650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.579650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.579650 (E_RNA) where: Base-Base interactions energy: -456.115 where: short stacking energy: -197.966 Base-Backbone interact. energy: -1.105 local terms energy: -204.359684 where: bonds (distance) C4'-P energy: -31.326 bonds (distance) P-C4' energy: -45.332 flat angles C4'-P-C4' energy: -44.522 flat angles P-C4'-P energy: -29.453 tors. eta vs tors. theta energy: -53.727 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: 2, replica: 7 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -643.092172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.092172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.092172 (E_RNA) where: Base-Base interactions energy: -436.919 where: short stacking energy: -195.684 Base-Backbone interact. energy: 0.320 local terms energy: -206.493644 where: bonds (distance) C4'-P energy: -33.898 bonds (distance) P-C4' energy: -40.410 flat angles C4'-P-C4' energy: -44.672 flat angles P-C4'-P energy: -29.852 tors. eta vs tors. theta energy: -57.662 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: 9 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -676.930803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.930803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.930803 (E_RNA) where: Base-Base interactions energy: -479.500 where: short stacking energy: -198.942 Base-Backbone interact. energy: -0.417 local terms energy: -197.013798 where: bonds (distance) C4'-P energy: -38.646 bonds (distance) P-C4' energy: -35.011 flat angles C4'-P-C4' energy: -44.998 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -57.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -589.183385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.183385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.183385 (E_RNA) where: Base-Base interactions energy: -409.511 where: short stacking energy: -171.042 Base-Backbone interact. energy: -0.130 local terms energy: -179.542318 where: bonds (distance) C4'-P energy: -35.000 bonds (distance) P-C4' energy: -40.010 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -46.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -568.803858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.803858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.803858 (E_RNA) where: Base-Base interactions energy: -398.647 where: short stacking energy: -153.773 Base-Backbone interact. energy: -0.525 local terms energy: -169.632033 where: bonds (distance) C4'-P energy: -31.573 bonds (distance) P-C4' energy: -41.791 flat angles C4'-P-C4' energy: -37.520 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -35.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -515.304735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.304735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.304735 (E_RNA) where: Base-Base interactions energy: -346.549 where: short stacking energy: -160.515 Base-Backbone interact. energy: -0.274 local terms energy: -168.481301 where: bonds (distance) C4'-P energy: -37.622 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -43.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -440.097110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.097110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.097110 (E_RNA) where: Base-Base interactions energy: -285.919 where: short stacking energy: -132.314 Base-Backbone interact. energy: -0.485 local terms energy: -153.693766 where: bonds (distance) C4'-P energy: -34.980 bonds (distance) P-C4' energy: -31.585 flat angles C4'-P-C4' energy: -39.066 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -24.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -492.311131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.311131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.311131 (E_RNA) where: Base-Base interactions energy: -332.401 where: short stacking energy: -146.463 Base-Backbone interact. energy: -0.334 local terms energy: -159.576501 where: bonds (distance) C4'-P energy: -31.322 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -37.541 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -41.700 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: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -346.588556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.588556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.588556 (E_RNA) where: Base-Base interactions energy: -214.630 where: short stacking energy: -86.071 Base-Backbone interact. energy: -0.210 local terms energy: -131.748937 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -37.157 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -28.109 tors. eta vs tors. theta energy: -7.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -253.093668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.093668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.093668 (E_RNA) where: Base-Base interactions energy: -123.034 where: short stacking energy: -84.640 Base-Backbone interact. energy: -0.992 local terms energy: -129.067793 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -37.054 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -8.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -657.551020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.551020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.551020 (E_RNA) where: Base-Base interactions energy: -453.067 where: short stacking energy: -181.780 Base-Backbone interact. energy: -0.693 local terms energy: -203.791018 where: bonds (distance) C4'-P energy: -39.617 bonds (distance) P-C4' energy: -34.528 flat angles C4'-P-C4' energy: -48.093 flat angles P-C4'-P energy: -27.891 tors. eta vs tors. theta energy: -53.663 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: 9 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -686.524313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.524313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.524313 (E_RNA) where: Base-Base interactions energy: -479.508 where: short stacking energy: -201.665 Base-Backbone interact. energy: 1.208 local terms energy: -208.224198 where: bonds (distance) C4'-P energy: -32.650 bonds (distance) P-C4' energy: -38.342 flat angles C4'-P-C4' energy: -43.935 flat angles P-C4'-P energy: -33.785 tors. eta vs tors. theta energy: -59.512 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: 7 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -649.399907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.399907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.399907 (E_RNA) where: Base-Base interactions energy: -442.957 where: short stacking energy: -188.828 Base-Backbone interact. energy: -0.928 local terms energy: -205.515124 where: bonds (distance) C4'-P energy: -42.333 bonds (distance) P-C4' energy: -37.004 flat angles C4'-P-C4' energy: -39.580 flat angles P-C4'-P energy: -32.411 tors. eta vs tors. theta energy: -54.187 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: 4, replica: 4 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -575.505994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.505994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.505994 (E_RNA) where: Base-Base interactions energy: -390.163 where: short stacking energy: -162.801 Base-Backbone interact. energy: 0.639 local terms energy: -185.982041 where: bonds (distance) C4'-P energy: -36.162 bonds (distance) P-C4' energy: -36.087 flat angles C4'-P-C4' energy: -46.595 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -42.464 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: 3 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -560.843110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.843110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.843110 (E_RNA) where: Base-Base interactions energy: -402.144 where: short stacking energy: -157.893 Base-Backbone interact. energy: 0.677 local terms energy: -159.376010 where: bonds (distance) C4'-P energy: -32.730 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -38.681 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -33.263 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: 8 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -504.302425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.302425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.302425 (E_RNA) where: Base-Base interactions energy: -331.702 where: short stacking energy: -169.902 Base-Backbone interact. energy: 0.700 local terms energy: -173.300072 where: bonds (distance) C4'-P energy: -34.662 bonds (distance) P-C4' energy: -32.701 flat angles C4'-P-C4' energy: -40.929 flat angles P-C4'-P energy: -24.646 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: 57 Temperature: 1.200000 Total energy: -466.193701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.193701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.193701 (E_RNA) where: Base-Base interactions energy: -314.852 where: short stacking energy: -138.037 Base-Backbone interact. energy: -1.477 local terms energy: -149.864684 where: bonds (distance) C4'-P energy: -30.129 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -34.944 flat angles P-C4'-P energy: -27.382 tors. eta vs tors. theta energy: -31.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -517.851888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.851888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.851888 (E_RNA) where: Base-Base interactions energy: -349.238 where: short stacking energy: -155.102 Base-Backbone interact. energy: 3.023 local terms energy: -171.636753 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -40.627 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -50.737 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: 9, replica: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -385.042197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.042197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.042197 (E_RNA) where: Base-Base interactions energy: -245.039 where: short stacking energy: -119.505 Base-Backbone interact. energy: -0.506 local terms energy: -139.497287 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -36.781 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -27.459 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: 5 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -186.433350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.433350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.433350 (E_RNA) where: Base-Base interactions energy: -77.986 where: short stacking energy: -57.480 Base-Backbone interact. energy: -0.076 local terms energy: -108.371922 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -10.205 tors. eta vs tors. theta energy: -8.795 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: 9 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -677.886643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.886643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.886643 (E_RNA) where: Base-Base interactions energy: -469.609 where: short stacking energy: -195.362 Base-Backbone interact. energy: -0.420 local terms energy: -207.857989 where: bonds (distance) C4'-P energy: -35.076 bonds (distance) P-C4' energy: -44.173 flat angles C4'-P-C4' energy: -45.565 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -56.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -647.704353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.704353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.704353 (E_RNA) where: Base-Base interactions energy: -439.431 where: short stacking energy: -180.622 Base-Backbone interact. energy: 2.292 local terms energy: -210.565030 where: bonds (distance) C4'-P energy: -46.232 bonds (distance) P-C4' energy: -40.552 flat angles C4'-P-C4' energy: -42.356 flat angles P-C4'-P energy: -29.908 tors. eta vs tors. theta energy: -51.516 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: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -645.651825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.651825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.651825 (E_RNA) where: Base-Base interactions energy: -442.921 where: short stacking energy: -189.345 Base-Backbone interact. energy: -0.335 local terms energy: -202.395420 where: bonds (distance) C4'-P energy: -37.387 bonds (distance) P-C4' energy: -38.225 flat angles C4'-P-C4' energy: -45.491 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -54.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -581.510747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.510747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.510747 (E_RNA) where: Base-Base interactions energy: -402.816 where: short stacking energy: -165.863 Base-Backbone interact. energy: -0.356 local terms energy: -178.339100 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -34.032 flat angles C4'-P-C4' energy: -37.635 flat angles P-C4'-P energy: -34.719 tors. eta vs tors. theta energy: -43.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -566.492691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.492691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.492691 (E_RNA) where: Base-Base interactions energy: -377.088 where: short stacking energy: -154.962 Base-Backbone interact. energy: 0.314 local terms energy: -189.719458 where: bonds (distance) C4'-P energy: -40.039 bonds (distance) P-C4' energy: -42.462 flat angles C4'-P-C4' energy: -41.409 flat angles P-C4'-P energy: -28.235 tors. eta vs tors. theta energy: -37.575 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: 6, replica: 8 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -508.909250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.909250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.909250 (E_RNA) where: Base-Base interactions energy: -341.730 where: short stacking energy: -142.383 Base-Backbone interact. energy: -0.713 local terms energy: -166.466690 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -42.536 flat angles C4'-P-C4' energy: -42.314 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -29.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -492.277366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.277366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.277366 (E_RNA) where: Base-Base interactions energy: -332.718 where: short stacking energy: -142.334 Base-Backbone interact. energy: -1.130 local terms energy: -158.429445 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -32.611 flat angles C4'-P-C4' energy: -42.137 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -31.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -520.393173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.393173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.393173 (E_RNA) where: Base-Base interactions energy: -369.667 where: short stacking energy: -162.546 Base-Backbone interact. energy: 1.399 local terms energy: -152.125183 where: bonds (distance) C4'-P energy: -29.367 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -37.965 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -41.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -398.634468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.634468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.634468 (E_RNA) where: Base-Base interactions energy: -263.270 where: short stacking energy: -132.739 Base-Backbone interact. energy: 1.589 local terms energy: -136.954131 where: bonds (distance) C4'-P energy: -39.559 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -23.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -178.753867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.753867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.753867 (E_RNA) where: Base-Base interactions energy: -85.838 where: short stacking energy: -52.915 Base-Backbone interact. energy: -1.384 local terms energy: -91.532427 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -32.511 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: 9.505 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: 1, replica: 9 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -716.760220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.760220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.760220 (E_RNA) where: Base-Base interactions energy: -500.179 where: short stacking energy: -216.717 Base-Backbone interact. energy: -1.468 local terms energy: -215.113170 where: bonds (distance) C4'-P energy: -35.193 bonds (distance) P-C4' energy: -42.493 flat angles C4'-P-C4' energy: -44.882 flat angles P-C4'-P energy: -31.002 tors. eta vs tors. theta energy: -61.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -650.056082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.056082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.056082 (E_RNA) where: Base-Base interactions energy: -451.401 where: short stacking energy: -190.200 Base-Backbone interact. energy: -0.680 local terms energy: -197.975502 where: bonds (distance) C4'-P energy: -38.066 bonds (distance) P-C4' energy: -36.445 flat angles C4'-P-C4' energy: -41.441 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -58.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -634.912153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.912153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.912153 (E_RNA) where: Base-Base interactions energy: -434.759 where: short stacking energy: -182.916 Base-Backbone interact. energy: -0.408 local terms energy: -199.744959 where: bonds (distance) C4'-P energy: -38.173 bonds (distance) P-C4' energy: -34.676 flat angles C4'-P-C4' energy: -41.993 flat angles P-C4'-P energy: -30.486 tors. eta vs tors. theta energy: -54.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -579.423060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.423060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.423060 (E_RNA) where: Base-Base interactions energy: -401.476 where: short stacking energy: -172.338 Base-Backbone interact. energy: -1.508 local terms energy: -176.439865 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -37.224 flat angles C4'-P-C4' energy: -41.467 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -44.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -562.509166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.509166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.509166 (E_RNA) where: Base-Base interactions energy: -384.179 where: short stacking energy: -150.125 Base-Backbone interact. energy: -0.737 local terms energy: -177.593358 where: bonds (distance) C4'-P energy: -33.880 bonds (distance) P-C4' energy: -33.253 flat angles C4'-P-C4' energy: -43.570 flat angles P-C4'-P energy: -28.308 tors. eta vs tors. theta energy: -38.582 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: 59 Temperature: 1.150000 Total energy: -499.785309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.785309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.785309 (E_RNA) where: Base-Base interactions energy: -322.108 where: short stacking energy: -159.912 Base-Backbone interact. energy: -2.804 local terms energy: -174.874076 where: bonds (distance) C4'-P energy: -38.431 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -40.710 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -39.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -492.330285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.330285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.330285 (E_RNA) where: Base-Base interactions energy: -311.937 where: short stacking energy: -135.763 Base-Backbone interact. energy: -0.378 local terms energy: -180.015243 where: bonds (distance) C4'-P energy: -36.177 bonds (distance) P-C4' energy: -38.824 flat angles C4'-P-C4' energy: -35.163 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -43.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -505.311304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.311304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.311304 (E_RNA) where: Base-Base interactions energy: -336.979 where: short stacking energy: -154.462 Base-Backbone interact. energy: -0.571 local terms energy: -167.761733 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -37.889 flat angles C4'-P-C4' energy: -37.783 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -41.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -384.180540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.180540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.180540 (E_RNA) where: Base-Base interactions energy: -248.082 where: short stacking energy: -114.405 Base-Backbone interact. energy: 0.472 local terms energy: -136.570444 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -33.104 flat angles C4'-P-C4' energy: -37.803 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -20.292 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: 5 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -186.348713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.348713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.348713 (E_RNA) where: Base-Base interactions energy: -67.828 where: short stacking energy: -64.568 Base-Backbone interact. energy: -0.377 local terms energy: -118.143614 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -34.862 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -6.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -700.845746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.845746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.845746 (E_RNA) where: Base-Base interactions energy: -488.483 where: short stacking energy: -198.993 Base-Backbone interact. energy: 0.318 local terms energy: -212.680716 where: bonds (distance) C4'-P energy: -37.690 bonds (distance) P-C4' energy: -46.989 flat angles C4'-P-C4' energy: -40.961 flat angles P-C4'-P energy: -28.392 tors. eta vs tors. theta energy: -58.648 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: 2, replica: 1 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -640.143540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.143540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.143540 (E_RNA) where: Base-Base interactions energy: -439.968 where: short stacking energy: -186.211 Base-Backbone interact. energy: 2.741 local terms energy: -202.916356 where: bonds (distance) C4'-P energy: -40.994 bonds (distance) P-C4' energy: -37.922 flat angles C4'-P-C4' energy: -41.033 flat angles P-C4'-P energy: -30.311 tors. eta vs tors. theta energy: -52.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -610.512818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.512818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.512818 (E_RNA) where: Base-Base interactions energy: -413.438 where: short stacking energy: -187.971 Base-Backbone interact. energy: -0.260 local terms energy: -196.815522 where: bonds (distance) C4'-P energy: -34.376 bonds (distance) P-C4' energy: -41.402 flat angles C4'-P-C4' energy: -39.181 flat angles P-C4'-P energy: -30.376 tors. eta vs tors. theta energy: -51.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -603.326589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.326589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.326589 (E_RNA) where: Base-Base interactions energy: -409.314 where: short stacking energy: -175.354 Base-Backbone interact. energy: -0.674 local terms energy: -193.337959 where: bonds (distance) C4'-P energy: -37.002 bonds (distance) P-C4' energy: -37.379 flat angles C4'-P-C4' energy: -40.115 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -54.732 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: 5, replica: 3 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -534.784666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.784666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.784666 (E_RNA) where: Base-Base interactions energy: -364.850 where: short stacking energy: -151.531 Base-Backbone interact. energy: -2.053 local terms energy: -167.881968 where: bonds (distance) C4'-P energy: -35.401 bonds (distance) P-C4' energy: -39.130 flat angles C4'-P-C4' energy: -36.997 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -31.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -500.350087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.350087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.350087 (E_RNA) where: Base-Base interactions energy: -326.712 where: short stacking energy: -147.295 Base-Backbone interact. energy: -0.138 local terms energy: -173.500301 where: bonds (distance) C4'-P energy: -39.772 bonds (distance) P-C4' energy: -31.586 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -31.305 tors. eta vs tors. theta energy: -37.723 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: 2 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -500.005949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.005949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.005949 (E_RNA) where: Base-Base interactions energy: -331.789 where: short stacking energy: -162.167 Base-Backbone interact. energy: 5.330 local terms energy: -173.547064 where: bonds (distance) C4'-P energy: -32.978 bonds (distance) P-C4' energy: -38.744 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -46.736 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: 8 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -478.487857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.487857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.487857 (E_RNA) where: Base-Base interactions energy: -327.125 where: short stacking energy: -141.248 Base-Backbone interact. energy: -0.826 local terms energy: -150.536306 where: bonds (distance) C4'-P energy: -32.521 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -33.376 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: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -338.613108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.613108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.613108 (E_RNA) where: Base-Base interactions energy: -199.440 where: short stacking energy: -93.601 Base-Backbone interact. energy: -1.050 local terms energy: -138.123079 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -34.315 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -23.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -178.266046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.266046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.266046 (E_RNA) where: Base-Base interactions energy: -72.397 where: short stacking energy: -67.328 Base-Backbone interact. energy: -0.180 local terms energy: -105.689365 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -36.604 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -5.457 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: 1, replica: 9 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -702.297509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.297509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.297509 (E_RNA) where: Base-Base interactions energy: -485.306 where: short stacking energy: -203.657 Base-Backbone interact. energy: -3.445 local terms energy: -213.546694 where: bonds (distance) C4'-P energy: -40.570 bonds (distance) P-C4' energy: -38.428 flat angles C4'-P-C4' energy: -41.005 flat angles P-C4'-P energy: -30.699 tors. eta vs tors. theta energy: -62.845 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: 1 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -640.042682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.042682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.042682 (E_RNA) where: Base-Base interactions energy: -433.364 where: short stacking energy: -191.652 Base-Backbone interact. energy: -0.776 local terms energy: -205.903131 where: bonds (distance) C4'-P energy: -35.291 bonds (distance) P-C4' energy: -37.762 flat angles C4'-P-C4' energy: -46.066 flat angles P-C4'-P energy: -34.318 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: 3, replica: 4 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -610.270922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.270922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.270922 (E_RNA) where: Base-Base interactions energy: -419.661 where: short stacking energy: -188.754 Base-Backbone interact. energy: 0.144 local terms energy: -190.753936 where: bonds (distance) C4'-P energy: -38.032 bonds (distance) P-C4' energy: -34.550 flat angles C4'-P-C4' energy: -39.113 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -52.081 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: 4, replica: 7 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -629.530203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.530203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.530203 (E_RNA) where: Base-Base interactions energy: -433.491 where: short stacking energy: -190.723 Base-Backbone interact. energy: -0.190 local terms energy: -195.848712 where: bonds (distance) C4'-P energy: -39.926 bonds (distance) P-C4' energy: -35.684 flat angles C4'-P-C4' energy: -40.377 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -54.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -570.087956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.087956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.087956 (E_RNA) where: Base-Base interactions energy: -386.853 where: short stacking energy: -157.105 Base-Backbone interact. energy: 0.485 local terms energy: -183.719905 where: bonds (distance) C4'-P energy: -35.309 bonds (distance) P-C4' energy: -37.697 flat angles C4'-P-C4' energy: -41.593 flat angles P-C4'-P energy: -28.528 tors. eta vs tors. theta energy: -40.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -502.137839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.137839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.137839 (E_RNA) where: Base-Base interactions energy: -336.554 where: short stacking energy: -150.874 Base-Backbone interact. energy: -1.043 local terms energy: -164.541413 where: bonds (distance) C4'-P energy: -32.988 bonds (distance) P-C4' energy: -34.355 flat angles C4'-P-C4' energy: -39.690 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -32.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -482.252934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.252934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.252934 (E_RNA) where: Base-Base interactions energy: -340.382 where: short stacking energy: -138.516 Base-Backbone interact. energy: -0.503 local terms energy: -141.368069 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -16.925 flat angles C4'-P-C4' energy: -38.111 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -38.476 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: 8 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -499.517786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.517786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.517786 (E_RNA) where: Base-Base interactions energy: -342.190 where: short stacking energy: -141.750 Base-Backbone interact. energy: -0.543 local terms energy: -156.784692 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -38.517 flat angles C4'-P-C4' energy: -40.055 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -37.992 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: 9, replica: 10 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -342.841360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.841360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.841360 (E_RNA) where: Base-Base interactions energy: -222.564 where: short stacking energy: -96.971 Base-Backbone interact. energy: -1.604 local terms energy: -118.673014 where: bonds (distance) C4'-P energy: -31.812 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -7.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -177.083966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.083966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.083966 (E_RNA) where: Base-Base interactions energy: -75.536 where: short stacking energy: -58.313 Base-Backbone interact. energy: -0.759 local terms energy: -100.788530 where: bonds (distance) C4'-P energy: -31.697 bonds (distance) P-C4' energy: -33.426 flat angles C4'-P-C4' energy: -21.878 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: 4.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -645.863607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.863607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.863607 (E_RNA) where: Base-Base interactions energy: -432.502 where: short stacking energy: -188.173 Base-Backbone interact. energy: -2.092 local terms energy: -211.269379 where: bonds (distance) C4'-P energy: -39.335 bonds (distance) P-C4' energy: -37.195 flat angles C4'-P-C4' energy: -46.104 flat angles P-C4'-P energy: -34.370 tors. eta vs tors. theta energy: -54.265 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: 2, replica: 9 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -692.164370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.164370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.164370 (E_RNA) where: Base-Base interactions energy: -488.126 where: short stacking energy: -210.484 Base-Backbone interact. energy: -0.624 local terms energy: -203.414400 where: bonds (distance) C4'-P energy: -40.128 bonds (distance) P-C4' energy: -38.709 flat angles C4'-P-C4' energy: -39.578 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -58.156 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: 7 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -634.072265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.072265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.072265 (E_RNA) where: Base-Base interactions energy: -445.756 where: short stacking energy: -185.161 Base-Backbone interact. energy: -1.249 local terms energy: -187.067281 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -37.532 flat angles C4'-P-C4' energy: -42.726 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -51.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -612.555479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.555479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.555479 (E_RNA) where: Base-Base interactions energy: -426.414 where: short stacking energy: -179.378 Base-Backbone interact. energy: -0.881 local terms energy: -185.260409 where: bonds (distance) C4'-P energy: -33.156 bonds (distance) P-C4' energy: -40.311 flat angles C4'-P-C4' energy: -42.605 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -42.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -576.501610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.501610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.501610 (E_RNA) where: Base-Base interactions energy: -401.397 where: short stacking energy: -162.586 Base-Backbone interact. energy: -2.976 local terms energy: -172.128775 where: bonds (distance) C4'-P energy: -35.314 bonds (distance) P-C4' energy: -40.715 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: -37.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -486.405714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.405714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.405714 (E_RNA) where: Base-Base interactions energy: -324.509 where: short stacking energy: -135.212 Base-Backbone interact. energy: 0.557 local terms energy: -162.453039 where: bonds (distance) C4'-P energy: -40.107 bonds (distance) P-C4' energy: -31.945 flat angles C4'-P-C4' energy: -34.922 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -30.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -464.548207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.548207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.548207 (E_RNA) where: Base-Base interactions energy: -311.972 where: short stacking energy: -138.904 Base-Backbone interact. energy: -0.521 local terms energy: -152.055021 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -37.545 flat angles C4'-P-C4' energy: -37.454 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -31.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -453.060038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.060038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.060038 (E_RNA) where: Base-Base interactions energy: -299.952 where: short stacking energy: -128.782 Base-Backbone interact. energy: -0.958 local terms energy: -152.149926 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -35.246 flat angles C4'-P-C4' energy: -39.026 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -32.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -376.763819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.763819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.763819 (E_RNA) where: Base-Base interactions energy: -236.917 where: short stacking energy: -118.617 Base-Backbone interact. energy: -0.808 local terms energy: -139.039124 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -42.095 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -21.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -230.365182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.365182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.365182 (E_RNA) where: Base-Base interactions energy: -115.476 where: short stacking energy: -73.090 Base-Backbone interact. energy: -0.491 local terms energy: -114.398399 where: bonds (distance) C4'-P energy: -38.301 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -5.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -649.872397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.872397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.872397 (E_RNA) where: Base-Base interactions energy: -454.462 where: short stacking energy: -187.631 Base-Backbone interact. energy: -0.287 local terms energy: -195.123719 where: bonds (distance) C4'-P energy: -36.399 bonds (distance) P-C4' energy: -36.889 flat angles C4'-P-C4' energy: -43.648 flat angles P-C4'-P energy: -28.706 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -685.376632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.376632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.376632 (E_RNA) where: Base-Base interactions energy: -488.649 where: short stacking energy: -194.898 Base-Backbone interact. energy: -0.910 local terms energy: -195.817215 where: bonds (distance) C4'-P energy: -32.842 bonds (distance) P-C4' energy: -37.853 flat angles C4'-P-C4' energy: -36.622 flat angles P-C4'-P energy: -32.667 tors. eta vs tors. theta energy: -55.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -621.795821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.795821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.795821 (E_RNA) where: Base-Base interactions energy: -432.642 where: short stacking energy: -187.831 Base-Backbone interact. energy: -1.089 local terms energy: -188.065603 where: bonds (distance) C4'-P energy: -32.307 bonds (distance) P-C4' energy: -36.015 flat angles C4'-P-C4' energy: -44.326 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -50.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -592.148456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.148456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.148456 (E_RNA) where: Base-Base interactions energy: -411.700 where: short stacking energy: -161.483 Base-Backbone interact. energy: -1.373 local terms energy: -179.075938 where: bonds (distance) C4'-P energy: -30.945 bonds (distance) P-C4' energy: -34.712 flat angles C4'-P-C4' energy: -40.806 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -48.068 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: 3 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -564.607971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.607971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.607971 (E_RNA) where: Base-Base interactions energy: -399.695 where: short stacking energy: -145.355 Base-Backbone interact. energy: -0.024 local terms energy: -164.888862 where: bonds (distance) C4'-P energy: -34.444 bonds (distance) P-C4' energy: -36.660 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -38.807 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: 8 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -481.367817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.367817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.367817 (E_RNA) where: Base-Base interactions energy: -309.366 where: short stacking energy: -145.070 Base-Backbone interact. energy: -0.670 local terms energy: -171.331315 where: bonds (distance) C4'-P energy: -32.277 bonds (distance) P-C4' energy: -39.372 flat angles C4'-P-C4' energy: -38.827 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -35.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -515.215271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.215271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.215271 (E_RNA) where: Base-Base interactions energy: -341.444 where: short stacking energy: -146.296 Base-Backbone interact. energy: -0.086 local terms energy: -173.684614 where: bonds (distance) C4'-P energy: -38.354 bonds (distance) P-C4' energy: -38.183 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -27.469 tors. eta vs tors. theta energy: -38.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -418.112312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.112312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.112312 (E_RNA) where: Base-Base interactions energy: -277.223 where: short stacking energy: -108.306 Base-Backbone interact. energy: -1.217 local terms energy: -139.671820 where: bonds (distance) C4'-P energy: -31.247 bonds (distance) P-C4' energy: -38.775 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -18.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -352.750407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.750407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.750407 (E_RNA) where: Base-Base interactions energy: -240.966 where: short stacking energy: -103.688 Base-Backbone interact. energy: 0.803 local terms energy: -112.586785 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -14.984 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: 5 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -247.060326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.060326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.060326 (E_RNA) where: Base-Base interactions energy: -130.734 where: short stacking energy: -76.923 Base-Backbone interact. energy: 0.191 local terms energy: -116.518075 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -36.899 flat angles C4'-P-C4' energy: -24.013 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -2.374 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: 1 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -654.646165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.646165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.646165 (E_RNA) where: Base-Base interactions energy: -444.140 where: short stacking energy: -189.228 Base-Backbone interact. energy: -0.074 local terms energy: -210.431480 where: bonds (distance) C4'-P energy: -37.586 bonds (distance) P-C4' energy: -44.313 flat angles C4'-P-C4' energy: -44.235 flat angles P-C4'-P energy: -28.725 tors. eta vs tors. theta energy: -55.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -680.212859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.212859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.212859 (E_RNA) where: Base-Base interactions energy: -478.930 where: short stacking energy: -196.305 Base-Backbone interact. energy: -1.992 local terms energy: -199.290880 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -40.693 flat angles C4'-P-C4' energy: -41.800 flat angles P-C4'-P energy: -32.139 tors. eta vs tors. theta energy: -57.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -627.837793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.837793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.837793 (E_RNA) where: Base-Base interactions energy: -438.128 where: short stacking energy: -187.075 Base-Backbone interact. energy: -0.788 local terms energy: -188.921419 where: bonds (distance) C4'-P energy: -29.896 bonds (distance) P-C4' energy: -42.059 flat angles C4'-P-C4' energy: -42.250 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -48.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -598.076567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.076567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.076567 (E_RNA) where: Base-Base interactions energy: -401.050 where: short stacking energy: -173.350 Base-Backbone interact. energy: -1.462 local terms energy: -195.564784 where: bonds (distance) C4'-P energy: -34.899 bonds (distance) P-C4' energy: -44.976 flat angles C4'-P-C4' energy: -36.550 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -58.407 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: 3 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -574.046539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.046539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.046539 (E_RNA) where: Base-Base interactions energy: -387.055 where: short stacking energy: -165.247 Base-Backbone interact. energy: -1.024 local terms energy: -185.967370 where: bonds (distance) C4'-P energy: -40.267 bonds (distance) P-C4' energy: -38.054 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -46.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -482.434832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.434832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.434832 (E_RNA) where: Base-Base interactions energy: -327.088 where: short stacking energy: -147.909 Base-Backbone interact. energy: -0.550 local terms energy: -154.796058 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -41.239 flat angles C4'-P-C4' energy: -37.310 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -37.102 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: 64 Temperature: 1.200000 Total energy: -489.177216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.177216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.177216 (E_RNA) where: Base-Base interactions energy: -317.538 where: short stacking energy: -139.974 Base-Backbone interact. energy: -0.319 local terms energy: -171.320915 where: bonds (distance) C4'-P energy: -34.725 bonds (distance) P-C4' energy: -39.590 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -41.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -396.668494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.668494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.668494 (E_RNA) where: Base-Base interactions energy: -248.868 where: short stacking energy: -115.860 Base-Backbone interact. energy: -0.794 local terms energy: -147.005762 where: bonds (distance) C4'-P energy: -33.718 bonds (distance) P-C4' energy: -39.339 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -20.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -433.962247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.962247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.962247 (E_RNA) where: Base-Base interactions energy: -278.211 where: short stacking energy: -130.936 Base-Backbone interact. energy: -0.510 local terms energy: -155.240571 where: bonds (distance) C4'-P energy: -35.191 bonds (distance) P-C4' energy: -34.884 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -26.288 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: 5 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -174.949763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.949763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.949763 (E_RNA) where: Base-Base interactions energy: -62.754 where: short stacking energy: -63.367 Base-Backbone interact. energy: -0.279 local terms energy: -111.916429 where: bonds (distance) C4'-P energy: -35.848 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -1.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -653.482007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.482007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.482007 (E_RNA) where: Base-Base interactions energy: -453.671 where: short stacking energy: -188.204 Base-Backbone interact. energy: -1.324 local terms energy: -198.487304 where: bonds (distance) C4'-P energy: -32.514 bonds (distance) P-C4' energy: -43.622 flat angles C4'-P-C4' energy: -46.426 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -50.358 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: 2, replica: 9 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -669.924483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.924483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.924483 (E_RNA) where: Base-Base interactions energy: -472.678 where: short stacking energy: -192.099 Base-Backbone interact. energy: -0.185 local terms energy: -197.060818 where: bonds (distance) C4'-P energy: -36.219 bonds (distance) P-C4' energy: -39.395 flat angles C4'-P-C4' energy: -46.885 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -54.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -593.577292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.577292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.577292 (E_RNA) where: Base-Base interactions energy: -400.822 where: short stacking energy: -181.564 Base-Backbone interact. energy: -0.178 local terms energy: -192.577381 where: bonds (distance) C4'-P energy: -36.737 bonds (distance) P-C4' energy: -34.277 flat angles C4'-P-C4' energy: -44.424 flat angles P-C4'-P energy: -28.568 tors. eta vs tors. theta energy: -48.571 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: 7 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -612.137491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.137491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.137491 (E_RNA) where: Base-Base interactions energy: -427.067 where: short stacking energy: -190.121 Base-Backbone interact. energy: -1.374 local terms energy: -183.697232 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -41.827 flat angles C4'-P-C4' energy: -41.064 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -54.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -562.346902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.346902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.346902 (E_RNA) where: Base-Base interactions energy: -393.611 where: short stacking energy: -154.235 Base-Backbone interact. energy: -0.427 local terms energy: -168.308685 where: bonds (distance) C4'-P energy: -36.836 bonds (distance) P-C4' energy: -37.768 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -42.961 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: 6 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -503.792184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.792184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.792184 (E_RNA) where: Base-Base interactions energy: -335.201 where: short stacking energy: -150.342 Base-Backbone interact. energy: 1.210 local terms energy: -169.802019 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -35.781 flat angles C4'-P-C4' energy: -40.489 flat angles P-C4'-P energy: -27.475 tors. eta vs tors. theta energy: -36.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -477.254400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.254400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.254400 (E_RNA) where: Base-Base interactions energy: -324.233 where: short stacking energy: -131.246 Base-Backbone interact. energy: 0.490 local terms energy: -153.511777 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -35.173 flat angles C4'-P-C4' energy: -36.617 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -26.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -444.515448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.515448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.515448 (E_RNA) where: Base-Base interactions energy: -284.045 where: short stacking energy: -140.103 Base-Backbone interact. energy: -0.720 local terms energy: -159.750613 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -35.185 flat angles C4'-P-C4' energy: -38.163 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -35.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -387.975444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.975444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.975444 (E_RNA) where: Base-Base interactions energy: -243.252 where: short stacking energy: -124.391 Base-Backbone interact. energy: -0.306 local terms energy: -144.417602 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -40.932 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -32.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -180.514132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.514132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.514132 (E_RNA) where: Base-Base interactions energy: -52.264 where: short stacking energy: -49.860 Base-Backbone interact. energy: -0.452 local terms energy: -127.797651 where: bonds (distance) C4'-P energy: -31.746 bonds (distance) P-C4' energy: -41.421 flat angles C4'-P-C4' energy: -37.033 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: 3.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -702.584800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.584800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.584800 (E_RNA) where: Base-Base interactions energy: -481.924 where: short stacking energy: -209.890 Base-Backbone interact. energy: -0.036 local terms energy: -220.625114 where: bonds (distance) C4'-P energy: -41.215 bonds (distance) P-C4' energy: -39.021 flat angles C4'-P-C4' energy: -47.039 flat angles P-C4'-P energy: -33.735 tors. eta vs tors. theta energy: -59.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -626.803674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.803674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.803674 (E_RNA) where: Base-Base interactions energy: -432.496 where: short stacking energy: -188.726 Base-Backbone interact. energy: -1.123 local terms energy: -193.184080 where: bonds (distance) C4'-P energy: -37.875 bonds (distance) P-C4' energy: -41.657 flat angles C4'-P-C4' energy: -35.544 flat angles P-C4'-P energy: -32.579 tors. eta vs tors. theta energy: -45.528 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: 7 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -623.074347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.074347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.074347 (E_RNA) where: Base-Base interactions energy: -429.571 where: short stacking energy: -196.247 Base-Backbone interact. energy: -0.298 local terms energy: -193.204570 where: bonds (distance) C4'-P energy: -35.099 bonds (distance) P-C4' energy: -35.536 flat angles C4'-P-C4' energy: -39.180 flat angles P-C4'-P energy: -22.952 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: 4 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -596.382808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.382808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.382808 (E_RNA) where: Base-Base interactions energy: -393.588 where: short stacking energy: -172.937 Base-Backbone interact. energy: -0.352 local terms energy: -202.442128 where: bonds (distance) C4'-P energy: -41.383 bonds (distance) P-C4' energy: -42.986 flat angles C4'-P-C4' energy: -44.600 flat angles P-C4'-P energy: -28.080 tors. eta vs tors. theta energy: -45.393 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: 3 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -564.523472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.523472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.523472 (E_RNA) where: Base-Base interactions energy: -380.608 where: short stacking energy: -164.739 Base-Backbone interact. energy: -0.148 local terms energy: -183.768054 where: bonds (distance) C4'-P energy: -39.588 bonds (distance) P-C4' energy: -39.423 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -27.219 tors. eta vs tors. theta energy: -43.780 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: 6 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -521.497999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.497999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.497999 (E_RNA) where: Base-Base interactions energy: -361.048 where: short stacking energy: -155.435 Base-Backbone interact. energy: 2.224 local terms energy: -162.673838 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -38.058 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -42.726 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: 10 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -469.302088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.302088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.302088 (E_RNA) where: Base-Base interactions energy: -293.472 where: short stacking energy: -142.012 Base-Backbone interact. energy: -0.613 local terms energy: -175.216596 where: bonds (distance) C4'-P energy: -33.968 bonds (distance) P-C4' energy: -42.198 flat angles C4'-P-C4' energy: -41.405 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -33.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -462.282677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.282677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.282677 (E_RNA) where: Base-Base interactions energy: -301.972 where: short stacking energy: -130.361 Base-Backbone interact. energy: 1.368 local terms energy: -161.679106 where: bonds (distance) C4'-P energy: -31.637 bonds (distance) P-C4' energy: -33.141 flat angles C4'-P-C4' energy: -35.855 flat angles P-C4'-P energy: -28.650 tors. eta vs tors. theta energy: -32.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -352.891714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.891714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.891714 (E_RNA) where: Base-Base interactions energy: -216.561 where: short stacking energy: -113.523 Base-Backbone interact. energy: -0.153 local terms energy: -136.177573 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -32.131 flat angles C4'-P-C4' energy: -34.750 flat angles P-C4'-P energy: -18.525 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: 10, replica: 5 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -196.868044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.868044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.868044 (E_RNA) where: Base-Base interactions energy: -64.174 where: short stacking energy: -59.615 Base-Backbone interact. energy: -1.000 local terms energy: -131.694828 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -44.271 flat angles C4'-P-C4' energy: -38.199 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -8.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -708.007835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.007835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.007835 (E_RNA) where: Base-Base interactions energy: -489.056 where: short stacking energy: -216.445 Base-Backbone interact. energy: -0.355 local terms energy: -218.596687 where: bonds (distance) C4'-P energy: -38.718 bonds (distance) P-C4' energy: -42.324 flat angles C4'-P-C4' energy: -44.308 flat angles P-C4'-P energy: -31.338 tors. eta vs tors. theta energy: -61.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -631.335870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.335870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.335870 (E_RNA) where: Base-Base interactions energy: -420.403 where: short stacking energy: -189.919 Base-Backbone interact. energy: -0.545 local terms energy: -210.387277 where: bonds (distance) C4'-P energy: -40.029 bonds (distance) P-C4' energy: -41.039 flat angles C4'-P-C4' energy: -40.028 flat angles P-C4'-P energy: -32.152 tors. eta vs tors. theta energy: -57.139 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: 7 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -631.288821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.288821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.288821 (E_RNA) where: Base-Base interactions energy: -450.625 where: short stacking energy: -187.025 Base-Backbone interact. energy: 0.265 local terms energy: -180.929070 where: bonds (distance) C4'-P energy: -36.021 bonds (distance) P-C4' energy: -30.750 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -56.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -595.763545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.763545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.763545 (E_RNA) where: Base-Base interactions energy: -408.180 where: short stacking energy: -171.324 Base-Backbone interact. energy: -1.435 local terms energy: -186.149287 where: bonds (distance) C4'-P energy: -32.243 bonds (distance) P-C4' energy: -34.680 flat angles C4'-P-C4' energy: -38.766 flat angles P-C4'-P energy: -33.690 tors. eta vs tors. theta energy: -46.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -552.486900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.486900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.486900 (E_RNA) where: Base-Base interactions energy: -387.404 where: short stacking energy: -149.253 Base-Backbone interact. energy: 0.519 local terms energy: -165.601522 where: bonds (distance) C4'-P energy: -35.888 bonds (distance) P-C4' energy: -39.026 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -36.207 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: 6 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -499.677982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.677982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.677982 (E_RNA) where: Base-Base interactions energy: -348.801 where: short stacking energy: -166.528 Base-Backbone interact. energy: -0.263 local terms energy: -150.613907 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -39.497 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -37.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -435.298046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.298046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.298046 (E_RNA) where: Base-Base interactions energy: -276.473 where: short stacking energy: -135.084 Base-Backbone interact. energy: -0.664 local terms energy: -158.161075 where: bonds (distance) C4'-P energy: -33.515 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -40.999 flat angles P-C4'-P energy: -30.046 tors. eta vs tors. theta energy: -32.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -455.298460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.298460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.298460 (E_RNA) where: Base-Base interactions energy: -309.862 where: short stacking energy: -119.561 Base-Backbone interact. energy: -0.511 local terms energy: -144.924799 where: bonds (distance) C4'-P energy: -30.835 bonds (distance) P-C4' energy: -35.249 flat angles C4'-P-C4' energy: -37.460 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -25.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -364.318070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.318070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.318070 (E_RNA) where: Base-Base interactions energy: -212.638 where: short stacking energy: -103.395 Base-Backbone interact. energy: -0.684 local terms energy: -150.996239 where: bonds (distance) C4'-P energy: -38.540 bonds (distance) P-C4' energy: -38.314 flat angles C4'-P-C4' energy: -36.208 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -16.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -173.945275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.945275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.945275 (E_RNA) where: Base-Base interactions energy: -65.972 where: short stacking energy: -56.221 Base-Backbone interact. energy: 1.465 local terms energy: -109.438205 where: bonds (distance) C4'-P energy: -31.631 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -23.859 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -2.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -693.257980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.257980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.257980 (E_RNA) where: Base-Base interactions energy: -486.098 where: short stacking energy: -209.035 Base-Backbone interact. energy: -0.998 local terms energy: -206.161320 where: bonds (distance) C4'-P energy: -42.107 bonds (distance) P-C4' energy: -36.684 flat angles C4'-P-C4' energy: -38.458 flat angles P-C4'-P energy: -26.970 tors. eta vs tors. theta energy: -61.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -649.924232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.924232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.924232 (E_RNA) where: Base-Base interactions energy: -453.239 where: short stacking energy: -188.819 Base-Backbone interact. energy: 0.667 local terms energy: -197.351552 where: bonds (distance) C4'-P energy: -35.132 bonds (distance) P-C4' energy: -41.244 flat angles C4'-P-C4' energy: -39.415 flat angles P-C4'-P energy: -29.235 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: 3, replica: 7 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -651.685088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.685088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.685088 (E_RNA) where: Base-Base interactions energy: -445.042 where: short stacking energy: -196.169 Base-Backbone interact. energy: -2.830 local terms energy: -203.813706 where: bonds (distance) C4'-P energy: -36.142 bonds (distance) P-C4' energy: -39.774 flat angles C4'-P-C4' energy: -42.916 flat angles P-C4'-P energy: -29.834 tors. eta vs tors. theta energy: -55.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -594.714648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.714648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.714648 (E_RNA) where: Base-Base interactions energy: -414.321 where: short stacking energy: -170.507 Base-Backbone interact. energy: -1.477 local terms energy: -178.915884 where: bonds (distance) C4'-P energy: -36.754 bonds (distance) P-C4' energy: -33.842 flat angles C4'-P-C4' energy: -35.908 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -44.792 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: 3 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -532.167442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.167442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.167442 (E_RNA) where: Base-Base interactions energy: -362.288 where: short stacking energy: -170.099 Base-Backbone interact. energy: -0.646 local terms energy: -169.233663 where: bonds (distance) C4'-P energy: -30.763 bonds (distance) P-C4' energy: -33.751 flat angles C4'-P-C4' energy: -39.601 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -47.452 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: 6 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -497.488108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.488108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.488108 (E_RNA) where: Base-Base interactions energy: -331.298 where: short stacking energy: -150.915 Base-Backbone interact. energy: -1.763 local terms energy: -164.426929 where: bonds (distance) C4'-P energy: -30.982 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -37.986 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -40.293 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: 10 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -444.092175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.092175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.092175 (E_RNA) where: Base-Base interactions energy: -283.591 where: short stacking energy: -132.343 Base-Backbone interact. energy: 0.110 local terms energy: -160.610300 where: bonds (distance) C4'-P energy: -32.518 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -40.982 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -33.106 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: 8 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -460.286097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.286097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.286097 (E_RNA) where: Base-Base interactions energy: -309.590 where: short stacking energy: -137.088 Base-Backbone interact. energy: -0.631 local terms energy: -150.065108 where: bonds (distance) C4'-P energy: -36.322 bonds (distance) P-C4' energy: -36.407 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -12.271 tors. eta vs tors. theta energy: -31.438 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: 68 Temperature: 1.300000 Total energy: -366.690121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.690121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.690121 (E_RNA) where: Base-Base interactions energy: -225.412 where: short stacking energy: -103.680 Base-Backbone interact. energy: -0.934 local terms energy: -140.344100 where: bonds (distance) C4'-P energy: -32.149 bonds (distance) P-C4' energy: -33.942 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -17.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -193.460955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.460955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.460955 (E_RNA) where: Base-Base interactions energy: -81.591 where: short stacking energy: -49.280 Base-Backbone interact. energy: 0.848 local terms energy: -112.717618 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -36.059 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -18.105 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: 9 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -709.138930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.138930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.138930 (E_RNA) where: Base-Base interactions energy: -504.225 where: short stacking energy: -204.942 Base-Backbone interact. energy: -0.152 local terms energy: -204.761958 where: bonds (distance) C4'-P energy: -34.111 bonds (distance) P-C4' energy: -37.367 flat angles C4'-P-C4' energy: -43.691 flat angles P-C4'-P energy: -29.672 tors. eta vs tors. theta energy: -59.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -642.974497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.974497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.974497 (E_RNA) where: Base-Base interactions energy: -434.860 where: short stacking energy: -183.964 Base-Backbone interact. energy: 0.355 local terms energy: -208.469480 where: bonds (distance) C4'-P energy: -41.095 bonds (distance) P-C4' energy: -40.240 flat angles C4'-P-C4' energy: -40.795 flat angles P-C4'-P energy: -28.505 tors. eta vs tors. theta energy: -57.835 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: 3, replica: 1 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -624.286888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.286888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.286888 (E_RNA) where: Base-Base interactions energy: -427.292 where: short stacking energy: -191.444 Base-Backbone interact. energy: -1.006 local terms energy: -195.987981 where: bonds (distance) C4'-P energy: -37.369 bonds (distance) P-C4' energy: -32.830 flat angles C4'-P-C4' energy: -38.345 flat angles P-C4'-P energy: -29.302 tors. eta vs tors. theta energy: -58.142 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: 4, replica: 4 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -568.522633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.522633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.522633 (E_RNA) where: Base-Base interactions energy: -384.005 where: short stacking energy: -166.627 Base-Backbone interact. energy: -0.988 local terms energy: -183.530082 where: bonds (distance) C4'-P energy: -32.981 bonds (distance) P-C4' energy: -36.508 flat angles C4'-P-C4' energy: -41.587 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -45.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -541.296738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.296738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.296738 (E_RNA) where: Base-Base interactions energy: -365.374 where: short stacking energy: -149.594 Base-Backbone interact. energy: -0.687 local terms energy: -175.236344 where: bonds (distance) C4'-P energy: -32.866 bonds (distance) P-C4' energy: -38.585 flat angles C4'-P-C4' energy: -40.812 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -39.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -487.679211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.679211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.679211 (E_RNA) where: Base-Base interactions energy: -328.484 where: short stacking energy: -152.956 Base-Backbone interact. energy: -0.559 local terms energy: -158.636388 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -34.855 flat angles C4'-P-C4' energy: -41.009 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -37.509 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: 7, replica: 10 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -438.200109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.200109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.200109 (E_RNA) where: Base-Base interactions energy: -282.383 where: short stacking energy: -130.301 Base-Backbone interact. energy: 0.198 local terms energy: -156.014552 where: bonds (distance) C4'-P energy: -33.685 bonds (distance) P-C4' energy: -37.861 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -27.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -490.536826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.536826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.536826 (E_RNA) where: Base-Base interactions energy: -329.321 where: short stacking energy: -138.164 Base-Backbone interact. energy: -0.338 local terms energy: -160.877349 where: bonds (distance) C4'-P energy: -36.359 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -40.776 flat angles P-C4'-P energy: -30.906 tors. eta vs tors. theta energy: -28.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -359.843373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.843373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.843373 (E_RNA) where: Base-Base interactions energy: -223.752 where: short stacking energy: -117.308 Base-Backbone interact. energy: -0.333 local terms energy: -135.758528 where: bonds (distance) C4'-P energy: -34.812 bonds (distance) P-C4' energy: -37.025 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -11.951 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: 10, replica: 5 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -176.343895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.343895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.343895 (E_RNA) where: Base-Base interactions energy: -57.215 where: short stacking energy: -56.441 Base-Backbone interact. energy: 0.420 local terms energy: -119.549230 where: bonds (distance) C4'-P energy: -29.827 bonds (distance) P-C4' energy: -39.535 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: 1.285 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: 9 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -702.252338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.252338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.252338 (E_RNA) where: Base-Base interactions energy: -497.833 where: short stacking energy: -201.278 Base-Backbone interact. energy: -0.906 local terms energy: -203.513254 where: bonds (distance) C4'-P energy: -42.191 bonds (distance) P-C4' energy: -34.204 flat angles C4'-P-C4' energy: -39.003 flat angles P-C4'-P energy: -27.966 tors. eta vs tors. theta energy: -60.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -644.917845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.917845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.917845 (E_RNA) where: Base-Base interactions energy: -447.376 where: short stacking energy: -205.691 Base-Backbone interact. energy: -1.412 local terms energy: -196.130261 where: bonds (distance) C4'-P energy: -33.206 bonds (distance) P-C4' energy: -37.634 flat angles C4'-P-C4' energy: -39.758 flat angles P-C4'-P energy: -28.185 tors. eta vs tors. theta energy: -57.347 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: 1 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -619.248110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.248110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.248110 (E_RNA) where: Base-Base interactions energy: -429.462 where: short stacking energy: -181.100 Base-Backbone interact. energy: -0.548 local terms energy: -189.238380 where: bonds (distance) C4'-P energy: -32.697 bonds (distance) P-C4' energy: -35.673 flat angles C4'-P-C4' energy: -41.598 flat angles P-C4'-P energy: -26.814 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: 4 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -571.478869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.478869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.478869 (E_RNA) where: Base-Base interactions energy: -395.581 where: short stacking energy: -180.906 Base-Backbone interact. energy: -0.396 local terms energy: -175.501685 where: bonds (distance) C4'-P energy: -30.699 bonds (distance) P-C4' energy: -34.429 flat angles C4'-P-C4' energy: -36.841 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -517.259817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.259817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.259817 (E_RNA) where: Base-Base interactions energy: -342.554 where: short stacking energy: -159.249 Base-Backbone interact. energy: -1.639 local terms energy: -173.066719 where: bonds (distance) C4'-P energy: -38.528 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -39.881 flat angles P-C4'-P energy: -28.072 tors. eta vs tors. theta energy: -36.042 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: 6, replica: 3 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -519.371015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.371015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.371015 (E_RNA) where: Base-Base interactions energy: -348.880 where: short stacking energy: -147.357 Base-Backbone interact. energy: 2.081 local terms energy: -172.571569 where: bonds (distance) C4'-P energy: -37.609 bonds (distance) P-C4' energy: -39.998 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -36.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -473.198507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.198507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.198507 (E_RNA) where: Base-Base interactions energy: -310.166 where: short stacking energy: -124.089 Base-Backbone interact. energy: -1.289 local terms energy: -161.744300 where: bonds (distance) C4'-P energy: -40.131 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -38.875 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -39.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -466.480090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.480090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.480090 (E_RNA) where: Base-Base interactions energy: -311.682 where: short stacking energy: -125.765 Base-Backbone interact. energy: -0.813 local terms energy: -153.985474 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -34.611 flat angles C4'-P-C4' energy: -36.257 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -29.539 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: 2 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -359.492870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.492870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.492870 (E_RNA) where: Base-Base interactions energy: -244.635 where: short stacking energy: -105.826 Base-Backbone interact. energy: -0.460 local terms energy: -114.397126 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -19.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -168.495265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.495265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.495265 (E_RNA) where: Base-Base interactions energy: -51.968 where: short stacking energy: -50.931 Base-Backbone interact. energy: 0.169 local terms energy: -116.696157 where: bonds (distance) C4'-P energy: -29.722 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -19.345 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: 1, replica: 9 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -709.600131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.600131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.600131 (E_RNA) where: Base-Base interactions energy: -499.468 where: short stacking energy: -216.920 Base-Backbone interact. energy: -0.986 local terms energy: -209.146665 where: bonds (distance) C4'-P energy: -36.274 bonds (distance) P-C4' energy: -35.564 flat angles C4'-P-C4' energy: -41.285 flat angles P-C4'-P energy: -33.094 tors. eta vs tors. theta energy: -62.930 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: 71 Temperature: 0.950000 Total energy: -647.047607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.047607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.047607 (E_RNA) where: Base-Base interactions energy: -438.466 where: short stacking energy: -195.984 Base-Backbone interact. energy: -1.242 local terms energy: -207.339118 where: bonds (distance) C4'-P energy: -38.279 bonds (distance) P-C4' energy: -37.208 flat angles C4'-P-C4' energy: -40.728 flat angles P-C4'-P energy: -31.320 tors. eta vs tors. theta energy: -59.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -636.600866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.600866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.600866 (E_RNA) where: Base-Base interactions energy: -445.967 where: short stacking energy: -186.581 Base-Backbone interact. energy: -0.392 local terms energy: -190.241886 where: bonds (distance) C4'-P energy: -32.555 bonds (distance) P-C4' energy: -37.725 flat angles C4'-P-C4' energy: -37.028 flat angles P-C4'-P energy: -32.542 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -572.864131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.864131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.864131 (E_RNA) where: Base-Base interactions energy: -392.193 where: short stacking energy: -167.720 Base-Backbone interact. energy: -0.431 local terms energy: -180.239415 where: bonds (distance) C4'-P energy: -33.279 bonds (distance) P-C4' energy: -41.751 flat angles C4'-P-C4' energy: -41.473 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -40.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -536.121252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.121252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.121252 (E_RNA) where: Base-Base interactions energy: -361.454 where: short stacking energy: -150.269 Base-Backbone interact. energy: -1.170 local terms energy: -173.496888 where: bonds (distance) C4'-P energy: -29.462 bonds (distance) P-C4' energy: -40.214 flat angles C4'-P-C4' energy: -37.635 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -40.219 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: 6, replica: 8 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -497.401269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.401269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.401269 (E_RNA) where: Base-Base interactions energy: -338.810 where: short stacking energy: -154.089 Base-Backbone interact. energy: -0.524 local terms energy: -158.066810 where: bonds (distance) C4'-P energy: -34.156 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -41.794 flat angles P-C4'-P energy: -19.569 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: 3 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -511.489230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.489230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.489230 (E_RNA) where: Base-Base interactions energy: -355.492 where: short stacking energy: -158.089 Base-Backbone interact. energy: -0.497 local terms energy: -155.500489 where: bonds (distance) C4'-P energy: -34.241 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -34.587 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: 8, replica: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -462.805622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.805622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.805622 (E_RNA) where: Base-Base interactions energy: -308.292 where: short stacking energy: -137.057 Base-Backbone interact. energy: -0.236 local terms energy: -154.277217 where: bonds (distance) C4'-P energy: -31.088 bonds (distance) P-C4' energy: -37.102 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -29.074 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: 2 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -383.689395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.689395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.689395 (E_RNA) where: Base-Base interactions energy: -251.461 where: short stacking energy: -113.248 Base-Backbone interact. energy: -0.662 local terms energy: -131.565853 where: bonds (distance) C4'-P energy: -35.508 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -22.708 flat angles P-C4'-P energy: -21.703 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: 10, replica: 5 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -185.401783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.401783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.401783 (E_RNA) where: Base-Base interactions energy: -76.136 where: short stacking energy: -54.953 Base-Backbone interact. energy: -0.949 local terms energy: -108.316997 where: bonds (distance) C4'-P energy: -33.767 bonds (distance) P-C4' energy: -34.874 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -13.967 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: 1, replica: 9 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -704.306240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.306240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.306240 (E_RNA) where: Base-Base interactions energy: -497.004 where: short stacking energy: -215.129 Base-Backbone interact. energy: -0.009 local terms energy: -207.294047 where: bonds (distance) C4'-P energy: -33.921 bonds (distance) P-C4' energy: -40.738 flat angles C4'-P-C4' energy: -43.198 flat angles P-C4'-P energy: -29.984 tors. eta vs tors. theta energy: -59.452 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: 7 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -652.289204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.289204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.289204 (E_RNA) where: Base-Base interactions energy: -462.334 where: short stacking energy: -202.397 Base-Backbone interact. energy: -1.118 local terms energy: -188.836770 where: bonds (distance) C4'-P energy: -35.889 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -40.604 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -53.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -616.705387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.705387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.705387 (E_RNA) where: Base-Base interactions energy: -429.670 where: short stacking energy: -181.806 Base-Backbone interact. energy: -1.275 local terms energy: -185.760724 where: bonds (distance) C4'-P energy: -42.621 bonds (distance) P-C4' energy: -39.085 flat angles C4'-P-C4' energy: -35.841 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -44.688 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: 72 Temperature: 1.050000 Total energy: -574.881861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.881861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.881861 (E_RNA) where: Base-Base interactions energy: -388.923 where: short stacking energy: -192.272 Base-Backbone interact. energy: -0.135 local terms energy: -185.823414 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -37.843 flat angles C4'-P-C4' energy: -43.074 flat angles P-C4'-P energy: -28.103 tors. eta vs tors. theta energy: -50.276 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: 5, replica: 6 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -520.332657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.332657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.332657 (E_RNA) where: Base-Base interactions energy: -368.948 where: short stacking energy: -145.137 Base-Backbone interact. energy: -0.596 local terms energy: -150.788622 where: bonds (distance) C4'-P energy: -42.001 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -34.653 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -30.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -526.546415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.546415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.546415 (E_RNA) where: Base-Base interactions energy: -346.396 where: short stacking energy: -165.711 Base-Backbone interact. energy: -0.263 local terms energy: -179.886826 where: bonds (distance) C4'-P energy: -30.393 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -41.827 flat angles P-C4'-P energy: -32.623 tors. eta vs tors. theta energy: -45.179 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: 7, replica: 3 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -520.717743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.717743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.717743 (E_RNA) where: Base-Base interactions energy: -361.828 where: short stacking energy: -147.730 Base-Backbone interact. energy: 0.764 local terms energy: -159.654036 where: bonds (distance) C4'-P energy: -32.068 bonds (distance) P-C4' energy: -36.191 flat angles C4'-P-C4' energy: -34.710 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -35.650 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: 10 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -475.817430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.817430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.817430 (E_RNA) where: Base-Base interactions energy: -330.727 where: short stacking energy: -141.428 Base-Backbone interact. energy: 4.089 local terms energy: -149.179737 where: bonds (distance) C4'-P energy: -38.607 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -35.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -390.265696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.265696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.265696 (E_RNA) where: Base-Base interactions energy: -239.882 where: short stacking energy: -111.664 Base-Backbone interact. energy: -1.353 local terms energy: -149.031074 where: bonds (distance) C4'-P energy: -35.213 bonds (distance) P-C4' energy: -35.644 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -25.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -182.546625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.546625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.546625 (E_RNA) where: Base-Base interactions energy: -71.463 where: short stacking energy: -66.957 Base-Backbone interact. energy: 1.558 local terms energy: -112.641782 where: bonds (distance) C4'-P energy: -30.945 bonds (distance) P-C4' energy: -31.237 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -5.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -703.762096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.762096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.762096 (E_RNA) where: Base-Base interactions energy: -497.615 where: short stacking energy: -206.507 Base-Backbone interact. energy: -0.154 local terms energy: -205.992243 where: bonds (distance) C4'-P energy: -33.778 bonds (distance) P-C4' energy: -36.426 flat angles C4'-P-C4' energy: -45.464 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -66.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -649.496581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.496581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.496581 (E_RNA) where: Base-Base interactions energy: -453.033 where: short stacking energy: -182.492 Base-Backbone interact. energy: 0.130 local terms energy: -196.594299 where: bonds (distance) C4'-P energy: -33.636 bonds (distance) P-C4' energy: -39.554 flat angles C4'-P-C4' energy: -43.880 flat angles P-C4'-P energy: -29.518 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -608.678935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.678935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.678935 (E_RNA) where: Base-Base interactions energy: -421.287 where: short stacking energy: -190.575 Base-Backbone interact. energy: 0.072 local terms energy: -187.464095 where: bonds (distance) C4'-P energy: -39.528 bonds (distance) P-C4' energy: -38.846 flat angles C4'-P-C4' energy: -36.002 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: -45.776 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: 4 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -583.452691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.452691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.452691 (E_RNA) where: Base-Base interactions energy: -396.197 where: short stacking energy: -171.370 Base-Backbone interact. energy: -0.207 local terms energy: -187.048574 where: bonds (distance) C4'-P energy: -38.696 bonds (distance) P-C4' energy: -38.669 flat angles C4'-P-C4' energy: -37.528 flat angles P-C4'-P energy: -28.676 tors. eta vs tors. theta energy: -43.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -531.199192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.199192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.199192 (E_RNA) where: Base-Base interactions energy: -361.177 where: short stacking energy: -171.084 Base-Backbone interact. energy: -0.465 local terms energy: -169.557415 where: bonds (distance) C4'-P energy: -32.564 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -40.953 flat angles P-C4'-P energy: -25.073 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: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -527.185680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.185680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.185680 (E_RNA) where: Base-Base interactions energy: -349.567 where: short stacking energy: -168.741 Base-Backbone interact. energy: -0.843 local terms energy: -176.776208 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -40.748 flat angles C4'-P-C4' energy: -37.889 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -502.350652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.350652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.350652 (E_RNA) where: Base-Base interactions energy: -326.092 where: short stacking energy: -144.038 Base-Backbone interact. energy: 0.178 local terms energy: -176.437117 where: bonds (distance) C4'-P energy: -42.211 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -36.408 flat angles P-C4'-P energy: -27.870 tors. eta vs tors. theta energy: -39.541 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: 8, replica: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -458.448145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.448145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.448145 (E_RNA) where: Base-Base interactions energy: -317.772 where: short stacking energy: -140.184 Base-Backbone interact. energy: -0.585 local terms energy: -140.091649 where: bonds (distance) C4'-P energy: -31.775 bonds (distance) P-C4' energy: -20.786 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -37.099 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: 2 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -392.655407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.655407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.655407 (E_RNA) where: Base-Base interactions energy: -241.938 where: short stacking energy: -122.670 Base-Backbone interact. energy: 0.873 local terms energy: -151.590489 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -39.559 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -32.313 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: 5 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -176.097864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.097864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.097864 (E_RNA) where: Base-Base interactions energy: -91.271 where: short stacking energy: -51.354 Base-Backbone interact. energy: -0.241 local terms energy: -84.586497 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -31.963 flat angles C4'-P-C4' energy: -18.997 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: 6.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -710.915317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.915317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.915317 (E_RNA) where: Base-Base interactions energy: -492.772 where: short stacking energy: -205.126 Base-Backbone interact. energy: -1.675 local terms energy: -216.468345 where: bonds (distance) C4'-P energy: -40.961 bonds (distance) P-C4' energy: -37.799 flat angles C4'-P-C4' energy: -46.890 flat angles P-C4'-P energy: -31.547 tors. eta vs tors. theta energy: -59.273 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: 7 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -651.711998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.711998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.711998 (E_RNA) where: Base-Base interactions energy: -441.782 where: short stacking energy: -191.528 Base-Backbone interact. energy: -0.808 local terms energy: -209.121938 where: bonds (distance) C4'-P energy: -44.061 bonds (distance) P-C4' energy: -42.047 flat angles C4'-P-C4' energy: -42.120 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -55.424 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: 3, replica: 4 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -598.565305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.565305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.565305 (E_RNA) where: Base-Base interactions energy: -404.590 where: short stacking energy: -178.266 Base-Backbone interact. energy: -0.611 local terms energy: -193.363976 where: bonds (distance) C4'-P energy: -33.224 bonds (distance) P-C4' energy: -42.652 flat angles C4'-P-C4' energy: -36.370 flat angles P-C4'-P energy: -34.325 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: 4, replica: 1 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -616.830594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.830594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.830594 (E_RNA) where: Base-Base interactions energy: -427.227 where: short stacking energy: -177.760 Base-Backbone interact. energy: 0.080 local terms energy: -189.683504 where: bonds (distance) C4'-P energy: -35.307 bonds (distance) P-C4' energy: -38.215 flat angles C4'-P-C4' energy: -40.882 flat angles P-C4'-P energy: -30.147 tors. eta vs tors. theta energy: -45.133 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: 5, replica: 6 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -538.305613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.305613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.305613 (E_RNA) where: Base-Base interactions energy: -376.270 where: short stacking energy: -157.437 Base-Backbone interact. energy: -0.376 local terms energy: -161.659929 where: bonds (distance) C4'-P energy: -29.789 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -37.201 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -40.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -506.794563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.794563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.794563 (E_RNA) where: Base-Base interactions energy: -337.219 where: short stacking energy: -156.175 Base-Backbone interact. energy: 0.386 local terms energy: -169.961878 where: bonds (distance) C4'-P energy: -32.526 bonds (distance) P-C4' energy: -38.559 flat angles C4'-P-C4' energy: -40.136 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -37.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -476.996966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.996966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.996966 (E_RNA) where: Base-Base interactions energy: -306.577 where: short stacking energy: -151.219 Base-Backbone interact. energy: -0.984 local terms energy: -169.436252 where: bonds (distance) C4'-P energy: -34.597 bonds (distance) P-C4' energy: -35.665 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -41.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -490.540727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.540727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.540727 (E_RNA) where: Base-Base interactions energy: -346.598 where: short stacking energy: -136.301 Base-Backbone interact. energy: 0.370 local terms energy: -144.313055 where: bonds (distance) C4'-P energy: -32.558 bonds (distance) P-C4' energy: -33.542 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -27.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -370.789972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.789972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.789972 (E_RNA) where: Base-Base interactions energy: -240.470 where: short stacking energy: -125.736 Base-Backbone interact. energy: -1.081 local terms energy: -129.238933 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -35.404 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -24.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -176.903630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.903630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.903630 (E_RNA) where: Base-Base interactions energy: -70.733 where: short stacking energy: -70.386 Base-Backbone interact. energy: 0.427 local terms energy: -106.597069 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -33.844 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: 7.064 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: 9 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -711.341667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.341667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.341667 (E_RNA) where: Base-Base interactions energy: -504.323 where: short stacking energy: -204.139 Base-Backbone interact. energy: -2.132 local terms energy: -204.886324 where: bonds (distance) C4'-P energy: -32.145 bonds (distance) P-C4' energy: -37.141 flat angles C4'-P-C4' energy: -43.659 flat angles P-C4'-P energy: -29.973 tors. eta vs tors. theta energy: -61.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -633.912056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.912056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.912056 (E_RNA) where: Base-Base interactions energy: -438.251 where: short stacking energy: -196.650 Base-Backbone interact. energy: -0.679 local terms energy: -194.981783 where: bonds (distance) C4'-P energy: -35.606 bonds (distance) P-C4' energy: -34.882 flat angles C4'-P-C4' energy: -47.088 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -55.223 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: 3, replica: 4 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -596.200225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.200225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.200225 (E_RNA) where: Base-Base interactions energy: -407.351 where: short stacking energy: -174.725 Base-Backbone interact. energy: -0.928 local terms energy: -187.921236 where: bonds (distance) C4'-P energy: -35.569 bonds (distance) P-C4' energy: -34.729 flat angles C4'-P-C4' energy: -48.105 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -42.934 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: 1 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -595.467607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.467607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.467607 (E_RNA) where: Base-Base interactions energy: -394.806 where: short stacking energy: -175.720 Base-Backbone interact. energy: -1.649 local terms energy: -199.013320 where: bonds (distance) C4'-P energy: -40.066 bonds (distance) P-C4' energy: -39.491 flat angles C4'-P-C4' energy: -40.180 flat angles P-C4'-P energy: -29.710 tors. eta vs tors. theta energy: -49.566 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: 5, replica: 6 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -517.502671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.502671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.502671 (E_RNA) where: Base-Base interactions energy: -354.448 where: short stacking energy: -140.629 Base-Backbone interact. energy: -2.265 local terms energy: -160.790189 where: bonds (distance) C4'-P energy: -31.014 bonds (distance) P-C4' energy: -38.967 flat angles C4'-P-C4' energy: -35.522 flat angles P-C4'-P energy: -17.423 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: 6, replica: 8 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -520.005504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.005504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.005504 (E_RNA) where: Base-Base interactions energy: -349.273 where: short stacking energy: -161.438 Base-Backbone interact. energy: -3.370 local terms energy: -167.362378 where: bonds (distance) C4'-P energy: -34.266 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -31.157 tors. eta vs tors. theta energy: -36.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -482.278966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.278966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.278966 (E_RNA) where: Base-Base interactions energy: -312.428 where: short stacking energy: -145.314 Base-Backbone interact. energy: 0.406 local terms energy: -170.256751 where: bonds (distance) C4'-P energy: -42.408 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -43.146 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -38.168 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: 8, replica: 3 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -501.393016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.393016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.393016 (E_RNA) where: Base-Base interactions energy: -354.114 where: short stacking energy: -145.927 Base-Backbone interact. energy: 0.799 local terms energy: -148.077855 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -37.608 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -32.828 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: 9, replica: 2 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -358.454184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.454184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.454184 (E_RNA) where: Base-Base interactions energy: -220.000 where: short stacking energy: -99.053 Base-Backbone interact. energy: 2.107 local terms energy: -140.560867 where: bonds (distance) C4'-P energy: -39.411 bonds (distance) P-C4' energy: -34.624 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -18.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -156.633419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.633419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.633419 (E_RNA) where: Base-Base interactions energy: -48.640 where: short stacking energy: -39.186 Base-Backbone interact. energy: -0.421 local terms energy: -107.572713 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -34.351 flat angles C4'-P-C4' energy: -35.823 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: 6.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -702.620226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.620226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.620226 (E_RNA) where: Base-Base interactions energy: -490.907 where: short stacking energy: -214.140 Base-Backbone interact. energy: 0.412 local terms energy: -212.124572 where: bonds (distance) C4'-P energy: -36.290 bonds (distance) P-C4' energy: -43.684 flat angles C4'-P-C4' energy: -43.881 flat angles P-C4'-P energy: -28.756 tors. eta vs tors. theta energy: -59.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -654.188145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.188145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.188145 (E_RNA) where: Base-Base interactions energy: -457.472 where: short stacking energy: -196.964 Base-Backbone interact. energy: -0.224 local terms energy: -196.492626 where: bonds (distance) C4'-P energy: -38.595 bonds (distance) P-C4' energy: -35.183 flat angles C4'-P-C4' energy: -42.387 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -55.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -589.631828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.631828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.631828 (E_RNA) where: Base-Base interactions energy: -402.657 where: short stacking energy: -164.602 Base-Backbone interact. energy: -1.089 local terms energy: -185.886114 where: bonds (distance) C4'-P energy: -41.050 bonds (distance) P-C4' energy: -36.811 flat angles C4'-P-C4' energy: -37.594 flat angles P-C4'-P energy: -30.836 tors. eta vs tors. theta energy: -39.596 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: 4 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -576.617439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.617439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.617439 (E_RNA) where: Base-Base interactions energy: -399.076 where: short stacking energy: -173.254 Base-Backbone interact. energy: -0.859 local terms energy: -176.683238 where: bonds (distance) C4'-P energy: -39.096 bonds (distance) P-C4' energy: -31.669 flat angles C4'-P-C4' energy: -36.164 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -44.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -549.116946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.116946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.116946 (E_RNA) where: Base-Base interactions energy: -366.662 where: short stacking energy: -177.058 Base-Backbone interact. energy: -0.229 local terms energy: -182.226536 where: bonds (distance) C4'-P energy: -34.641 bonds (distance) P-C4' energy: -32.172 flat angles C4'-P-C4' energy: -42.697 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -46.429 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: 6 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -487.648282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.648282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.648282 (E_RNA) where: Base-Base interactions energy: -331.266 where: short stacking energy: -133.935 Base-Backbone interact. energy: -0.979 local terms energy: -155.403647 where: bonds (distance) C4'-P energy: -37.191 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -37.108 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -27.659 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: 7, replica: 3 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -514.494492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.494492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.494492 (E_RNA) where: Base-Base interactions energy: -337.231 where: short stacking energy: -149.195 Base-Backbone interact. energy: -1.113 local terms energy: -176.150636 where: bonds (distance) C4'-P energy: -34.163 bonds (distance) P-C4' energy: -38.669 flat angles C4'-P-C4' energy: -36.616 flat angles P-C4'-P energy: -29.199 tors. eta vs tors. theta energy: -37.503 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: 10 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -445.907466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.907466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.907466 (E_RNA) where: Base-Base interactions energy: -303.277 where: short stacking energy: -129.761 Base-Backbone interact. energy: -0.597 local terms energy: -142.033113 where: bonds (distance) C4'-P energy: -37.701 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -28.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -344.394740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.394740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.394740 (E_RNA) where: Base-Base interactions energy: -198.320 where: short stacking energy: -95.194 Base-Backbone interact. energy: -0.210 local terms energy: -145.865307 where: bonds (distance) C4'-P energy: -32.424 bonds (distance) P-C4' energy: -39.183 flat angles C4'-P-C4' energy: -35.987 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -19.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -184.340270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.340270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.340270 (E_RNA) where: Base-Base interactions energy: -77.933 where: short stacking energy: -77.763 Base-Backbone interact. energy: -0.453 local terms energy: -105.954672 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -36.652 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -7.292 tors. eta vs tors. theta energy: -2.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -716.276078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.276078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.276078 (E_RNA) where: Base-Base interactions energy: -493.340 where: short stacking energy: -218.758 Base-Backbone interact. energy: -0.098 local terms energy: -222.838081 where: bonds (distance) C4'-P energy: -32.269 bonds (distance) P-C4' energy: -43.726 flat angles C4'-P-C4' energy: -45.382 flat angles P-C4'-P energy: -35.648 tors. eta vs tors. theta energy: -65.814 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: 7 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -659.813814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.813814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.813814 (E_RNA) where: Base-Base interactions energy: -446.393 where: short stacking energy: -192.888 Base-Backbone interact. energy: -2.286 local terms energy: -211.135201 where: bonds (distance) C4'-P energy: -39.641 bonds (distance) P-C4' energy: -40.439 flat angles C4'-P-C4' energy: -40.991 flat angles P-C4'-P energy: -29.769 tors. eta vs tors. theta energy: -60.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -609.653403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.653403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.653403 (E_RNA) where: Base-Base interactions energy: -425.779 where: short stacking energy: -187.132 Base-Backbone interact. energy: -0.112 local terms energy: -183.761932 where: bonds (distance) C4'-P energy: -38.367 bonds (distance) P-C4' energy: -35.856 flat angles C4'-P-C4' energy: -37.891 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -45.041 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: 77 Temperature: 1.050000 Total energy: -568.769211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.769211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.769211 (E_RNA) where: Base-Base interactions energy: -393.209 where: short stacking energy: -159.510 Base-Backbone interact. energy: -0.257 local terms energy: -175.302392 where: bonds (distance) C4'-P energy: -35.907 bonds (distance) P-C4' energy: -42.696 flat angles C4'-P-C4' energy: -38.018 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -36.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -558.630832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.630832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.630832 (E_RNA) where: Base-Base interactions energy: -369.339 where: short stacking energy: -163.796 Base-Backbone interact. energy: -0.726 local terms energy: -188.565834 where: bonds (distance) C4'-P energy: -39.677 bonds (distance) P-C4' energy: -36.281 flat angles C4'-P-C4' energy: -42.570 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -47.219 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: 6, replica: 3 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -490.948819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.948819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.948819 (E_RNA) where: Base-Base interactions energy: -341.064 where: short stacking energy: -164.605 Base-Backbone interact. energy: 1.647 local terms energy: -151.531365 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -31.057 flat angles C4'-P-C4' energy: -34.921 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -36.098 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: 6 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -467.054085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.054085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.054085 (E_RNA) where: Base-Base interactions energy: -309.376 where: short stacking energy: -135.215 Base-Backbone interact. energy: 3.416 local terms energy: -161.094813 where: bonds (distance) C4'-P energy: -33.826 bonds (distance) P-C4' energy: -39.236 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -29.310 tors. eta vs tors. theta energy: -33.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -462.903658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.903658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.903658 (E_RNA) where: Base-Base interactions energy: -310.150 where: short stacking energy: -138.775 Base-Backbone interact. energy: -1.017 local terms energy: -151.736897 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -39.499 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -36.016 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: 2 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -390.266732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.266732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.266732 (E_RNA) where: Base-Base interactions energy: -244.118 where: short stacking energy: -123.882 Base-Backbone interact. energy: -0.629 local terms energy: -145.519609 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -38.892 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -25.891 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: 5 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -189.185071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.185071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.185071 (E_RNA) where: Base-Base interactions energy: -64.859 where: short stacking energy: -66.859 Base-Backbone interact. energy: -0.365 local terms energy: -123.961403 where: bonds (distance) C4'-P energy: -33.622 bonds (distance) P-C4' energy: -36.122 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -7.457 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: 1, replica: 9 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -688.370846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.370846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.370846 (E_RNA) where: Base-Base interactions energy: -474.975 where: short stacking energy: -197.054 Base-Backbone interact. energy: -0.780 local terms energy: -212.616419 where: bonds (distance) C4'-P energy: -38.670 bonds (distance) P-C4' energy: -40.247 flat angles C4'-P-C4' energy: -43.490 flat angles P-C4'-P energy: -31.820 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: 2, replica: 7 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -651.046543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.046543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.046543 (E_RNA) where: Base-Base interactions energy: -452.676 where: short stacking energy: -185.199 Base-Backbone interact. energy: -0.446 local terms energy: -197.925078 where: bonds (distance) C4'-P energy: -39.507 bonds (distance) P-C4' energy: -37.552 flat angles C4'-P-C4' energy: -42.036 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -56.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -609.100983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.100983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.100983 (E_RNA) where: Base-Base interactions energy: -416.540 where: short stacking energy: -188.800 Base-Backbone interact. energy: -1.157 local terms energy: -191.403705 where: bonds (distance) C4'-P energy: -32.594 bonds (distance) P-C4' energy: -40.488 flat angles C4'-P-C4' energy: -40.949 flat angles P-C4'-P energy: -30.324 tors. eta vs tors. theta energy: -47.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -578.069230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.069230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.069230 (E_RNA) where: Base-Base interactions energy: -397.714 where: short stacking energy: -162.333 Base-Backbone interact. energy: -0.292 local terms energy: -180.063187 where: bonds (distance) C4'-P energy: -39.581 bonds (distance) P-C4' energy: -38.919 flat angles C4'-P-C4' energy: -35.363 flat angles P-C4'-P energy: -28.190 tors. eta vs tors. theta energy: -38.011 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: 3 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -527.738670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.738670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.738670 (E_RNA) where: Base-Base interactions energy: -352.418 where: short stacking energy: -154.922 Base-Backbone interact. energy: 7.773 local terms energy: -183.092847 where: bonds (distance) C4'-P energy: -38.406 bonds (distance) P-C4' energy: -35.752 flat angles C4'-P-C4' energy: -41.188 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -45.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -525.109431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.109431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.109431 (E_RNA) where: Base-Base interactions energy: -354.651 where: short stacking energy: -177.089 Base-Backbone interact. energy: -1.289 local terms energy: -169.169350 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -33.795 flat angles C4'-P-C4' energy: -37.449 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -48.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -487.142249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.142249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.142249 (E_RNA) where: Base-Base interactions energy: -323.846 where: short stacking energy: -143.566 Base-Backbone interact. energy: -0.596 local terms energy: -162.699473 where: bonds (distance) C4'-P energy: -31.334 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -38.193 flat angles P-C4'-P energy: -28.237 tors. eta vs tors. theta energy: -40.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -430.461759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.461759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.461759 (E_RNA) where: Base-Base interactions energy: -287.698 where: short stacking energy: -120.102 Base-Backbone interact. energy: -0.739 local terms energy: -142.024380 where: bonds (distance) C4'-P energy: -29.673 bonds (distance) P-C4' energy: -37.102 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -25.625 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: 9, replica: 2 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -369.711947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.711947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.711947 (E_RNA) where: Base-Base interactions energy: -231.521 where: short stacking energy: -108.648 Base-Backbone interact. energy: 2.435 local terms energy: -140.625920 where: bonds (distance) C4'-P energy: -38.604 bonds (distance) P-C4' energy: -36.260 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -20.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -176.208036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.208036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.208036 (E_RNA) where: Base-Base interactions energy: -70.881 where: short stacking energy: -58.334 Base-Backbone interact. energy: -0.295 local terms energy: -105.032852 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -14.153 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: 1, replica: 9 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -681.875425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.875425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.875425 (E_RNA) where: Base-Base interactions energy: -479.800 where: short stacking energy: -197.676 Base-Backbone interact. energy: -0.365 local terms energy: -201.710845 where: bonds (distance) C4'-P energy: -33.478 bonds (distance) P-C4' energy: -38.314 flat angles C4'-P-C4' energy: -45.841 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -57.993 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: 7 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -642.338593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.338593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.338593 (E_RNA) where: Base-Base interactions energy: -435.096 where: short stacking energy: -192.739 Base-Backbone interact. energy: -2.773 local terms energy: -204.469343 where: bonds (distance) C4'-P energy: -36.501 bonds (distance) P-C4' energy: -42.701 flat angles C4'-P-C4' energy: -43.024 flat angles P-C4'-P energy: -29.581 tors. eta vs tors. theta energy: -52.663 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: 3, replica: 1 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -604.466828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.466828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.466828 (E_RNA) where: Base-Base interactions energy: -403.635 where: short stacking energy: -170.264 Base-Backbone interact. energy: -0.872 local terms energy: -199.959479 where: bonds (distance) C4'-P energy: -37.924 bonds (distance) P-C4' energy: -45.563 flat angles C4'-P-C4' energy: -44.144 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -46.692 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: 4, replica: 4 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -581.959698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.959698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.959698 (E_RNA) where: Base-Base interactions energy: -399.515 where: short stacking energy: -157.876 Base-Backbone interact. energy: -1.753 local terms energy: -180.691151 where: bonds (distance) C4'-P energy: -34.822 bonds (distance) P-C4' energy: -38.246 flat angles C4'-P-C4' energy: -39.963 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -41.821 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: 3 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -544.390839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.390839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.390839 (E_RNA) where: Base-Base interactions energy: -353.781 where: short stacking energy: -162.762 Base-Backbone interact. energy: -0.993 local terms energy: -189.616333 where: bonds (distance) C4'-P energy: -30.742 bonds (distance) P-C4' energy: -43.478 flat angles C4'-P-C4' energy: -42.732 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -48.680 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: 10 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -500.101932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.101932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.101932 (E_RNA) where: Base-Base interactions energy: -329.285 where: short stacking energy: -150.311 Base-Backbone interact. energy: 0.318 local terms energy: -171.135586 where: bonds (distance) C4'-P energy: -33.187 bonds (distance) P-C4' energy: -33.537 flat angles C4'-P-C4' energy: -39.211 flat angles P-C4'-P energy: -25.586 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: 79 Temperature: 1.200000 Total energy: -484.306100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.306100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.306100 (E_RNA) where: Base-Base interactions energy: -340.791 where: short stacking energy: -144.217 Base-Backbone interact. energy: 1.528 local terms energy: -145.043348 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -33.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -416.964975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.964975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.964975 (E_RNA) where: Base-Base interactions energy: -286.123 where: short stacking energy: -118.139 Base-Backbone interact. energy: 0.647 local terms energy: -131.489085 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -26.571 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: 79 Temperature: 1.300000 Total energy: -426.989921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.989921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.989921 (E_RNA) where: Base-Base interactions energy: -272.939 where: short stacking energy: -119.986 Base-Backbone interact. energy: 0.799 local terms energy: -154.849349 where: bonds (distance) C4'-P energy: -36.410 bonds (distance) P-C4' energy: -42.000 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -18.912 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: 10, replica: 5 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -183.271928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.271928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.271928 (E_RNA) where: Base-Base interactions energy: -55.267 where: short stacking energy: -55.267 Base-Backbone interact. energy: -0.470 local terms energy: -127.534696 where: bonds (distance) C4'-P energy: -35.982 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -34.690 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -4.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -676.259870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.259870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.259870 (E_RNA) where: Base-Base interactions energy: -475.297 where: short stacking energy: -201.419 Base-Backbone interact. energy: -1.508 local terms energy: -199.454693 where: bonds (distance) C4'-P energy: -30.484 bonds (distance) P-C4' energy: -44.477 flat angles C4'-P-C4' energy: -41.052 flat angles P-C4'-P energy: -31.179 tors. eta vs tors. theta energy: -52.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -647.752643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.752643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.752643 (E_RNA) where: Base-Base interactions energy: -452.252 where: short stacking energy: -197.053 Base-Backbone interact. energy: -0.421 local terms energy: -195.079330 where: bonds (distance) C4'-P energy: -40.114 bonds (distance) P-C4' energy: -36.443 flat angles C4'-P-C4' energy: -38.904 flat angles P-C4'-P energy: -21.571 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: 1 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -626.078096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.078096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.078096 (E_RNA) where: Base-Base interactions energy: -418.390 where: short stacking energy: -177.007 Base-Backbone interact. energy: -0.177 local terms energy: -207.511575 where: bonds (distance) C4'-P energy: -36.255 bonds (distance) P-C4' energy: -39.753 flat angles C4'-P-C4' energy: -43.801 flat angles P-C4'-P energy: -31.536 tors. eta vs tors. theta energy: -56.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -565.960046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.960046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.960046 (E_RNA) where: Base-Base interactions energy: -384.555 where: short stacking energy: -151.965 Base-Backbone interact. energy: -1.147 local terms energy: -180.257837 where: bonds (distance) C4'-P energy: -39.028 bonds (distance) P-C4' energy: -35.549 flat angles C4'-P-C4' energy: -41.098 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -42.982 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: 5, replica: 3 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -535.071323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.071323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.071323 (E_RNA) where: Base-Base interactions energy: -353.087 where: short stacking energy: -158.824 Base-Backbone interact. energy: 0.922 local terms energy: -182.906322 where: bonds (distance) C4'-P energy: -36.173 bonds (distance) P-C4' energy: -35.604 flat angles C4'-P-C4' energy: -40.813 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -46.380 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: 6, replica: 10 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -551.678272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.678272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.678272 (E_RNA) where: Base-Base interactions energy: -379.103 where: short stacking energy: -173.908 Base-Backbone interact. energy: -1.139 local terms energy: -171.435753 where: bonds (distance) C4'-P energy: -30.851 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -39.357 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -44.397 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: 8 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -486.944793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.944793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.944793 (E_RNA) where: Base-Base interactions energy: -333.175 where: short stacking energy: -156.137 Base-Backbone interact. energy: -0.190 local terms energy: -153.580245 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -37.556 flat angles C4'-P-C4' energy: -39.916 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: -36.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -456.170825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.170825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.170825 (E_RNA) where: Base-Base interactions energy: -317.431 where: short stacking energy: -145.285 Base-Backbone interact. energy: -1.035 local terms energy: -137.705090 where: bonds (distance) C4'-P energy: -30.521 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -23.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -439.718219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.718219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.718219 (E_RNA) where: Base-Base interactions energy: -288.169 where: short stacking energy: -133.431 Base-Backbone interact. energy: 0.834 local terms energy: -152.383022 where: bonds (distance) C4'-P energy: -33.366 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -34.528 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: 80 Temperature: 1.350000 Total energy: -175.893771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.893771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.893771 (E_RNA) where: Base-Base interactions energy: -59.369 where: short stacking energy: -59.969 Base-Backbone interact. energy: -0.559 local terms energy: -115.965994 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -38.591 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -8.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -683.898196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.898196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.898196 (E_RNA) where: Base-Base interactions energy: -480.843 where: short stacking energy: -195.791 Base-Backbone interact. energy: -1.162 local terms energy: -201.894058 where: bonds (distance) C4'-P energy: -34.388 bonds (distance) P-C4' energy: -40.736 flat angles C4'-P-C4' energy: -40.078 flat angles P-C4'-P energy: -31.049 tors. eta vs tors. theta energy: -55.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -631.968771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.968771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.968771 (E_RNA) where: Base-Base interactions energy: -425.838 where: short stacking energy: -169.983 Base-Backbone interact. energy: -0.384 local terms energy: -205.746261 where: bonds (distance) C4'-P energy: -38.919 bonds (distance) P-C4' energy: -45.522 flat angles C4'-P-C4' energy: -44.076 flat angles P-C4'-P energy: -30.682 tors. eta vs tors. theta energy: -46.547 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: 3, replica: 7 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -636.272298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.272298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.272298 (E_RNA) where: Base-Base interactions energy: -435.798 where: short stacking energy: -200.761 Base-Backbone interact. energy: -0.788 local terms energy: -199.686330 where: bonds (distance) C4'-P energy: -32.342 bonds (distance) P-C4' energy: -38.426 flat angles C4'-P-C4' energy: -44.290 flat angles P-C4'-P energy: -30.563 tors. eta vs tors. theta energy: -54.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -569.731285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.731285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.731285 (E_RNA) where: Base-Base interactions energy: -389.824 where: short stacking energy: -161.487 Base-Backbone interact. energy: -0.847 local terms energy: -179.060873 where: bonds (distance) C4'-P energy: -39.614 bonds (distance) P-C4' energy: -35.312 flat angles C4'-P-C4' energy: -38.935 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -39.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -523.617151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.617151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.617151 (E_RNA) where: Base-Base interactions energy: -339.870 where: short stacking energy: -151.791 Base-Backbone interact. energy: -0.970 local terms energy: -182.776914 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -42.042 flat angles C4'-P-C4' energy: -40.823 flat angles P-C4'-P energy: -33.163 tors. eta vs tors. theta energy: -37.877 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: 10 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -533.056291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.056291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.056291 (E_RNA) where: Base-Base interactions energy: -364.659 where: short stacking energy: -156.933 Base-Backbone interact. energy: -0.484 local terms energy: -167.913899 where: bonds (distance) C4'-P energy: -38.016 bonds (distance) P-C4' energy: -34.227 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -43.693 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: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -488.799475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.799475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.799475 (E_RNA) where: Base-Base interactions energy: -333.072 where: short stacking energy: -146.064 Base-Backbone interact. energy: -0.544 local terms energy: -155.182968 where: bonds (distance) C4'-P energy: -37.352 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -35.901 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -38.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -446.109781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.109781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.109781 (E_RNA) where: Base-Base interactions energy: -293.526 where: short stacking energy: -129.346 Base-Backbone interact. energy: -1.868 local terms energy: -150.716186 where: bonds (distance) C4'-P energy: -33.253 bonds (distance) P-C4' energy: -37.923 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -28.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -392.962270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.962270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.962270 (E_RNA) where: Base-Base interactions energy: -263.572 where: short stacking energy: -113.545 Base-Backbone interact. energy: -1.230 local terms energy: -128.159822 where: bonds (distance) C4'-P energy: -36.802 bonds (distance) P-C4' energy: -33.519 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -10.701 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: 10, replica: 5 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -179.855767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.855767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.855767 (E_RNA) where: Base-Base interactions energy: -65.256 where: short stacking energy: -63.025 Base-Backbone interact. energy: -0.968 local terms energy: -113.632125 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -4.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -686.350734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.350734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.350734 (E_RNA) where: Base-Base interactions energy: -478.473 where: short stacking energy: -182.549 Base-Backbone interact. energy: -1.380 local terms energy: -206.498208 where: bonds (distance) C4'-P energy: -41.873 bonds (distance) P-C4' energy: -37.547 flat angles C4'-P-C4' energy: -44.470 flat angles P-C4'-P energy: -34.562 tors. eta vs tors. theta energy: -48.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -645.033965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.033965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.033965 (E_RNA) where: Base-Base interactions energy: -435.822 where: short stacking energy: -194.441 Base-Backbone interact. energy: -0.137 local terms energy: -209.074386 where: bonds (distance) C4'-P energy: -43.350 bonds (distance) P-C4' energy: -38.323 flat angles C4'-P-C4' energy: -40.508 flat angles P-C4'-P energy: -27.131 tors. eta vs tors. theta energy: -59.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -621.229761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.229761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.229761 (E_RNA) where: Base-Base interactions energy: -426.645 where: short stacking energy: -177.206 Base-Backbone interact. energy: -1.552 local terms energy: -193.032868 where: bonds (distance) C4'-P energy: -38.155 bonds (distance) P-C4' energy: -33.544 flat angles C4'-P-C4' energy: -37.396 flat angles P-C4'-P energy: -31.875 tors. eta vs tors. theta energy: -52.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -574.708784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.708784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.708784 (E_RNA) where: Base-Base interactions energy: -406.713 where: short stacking energy: -161.632 Base-Backbone interact. energy: -1.815 local terms energy: -166.180209 where: bonds (distance) C4'-P energy: -34.530 bonds (distance) P-C4' energy: -36.063 flat angles C4'-P-C4' energy: -37.974 flat angles P-C4'-P energy: -13.678 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: 5, replica: 3 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -548.771883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.771883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.771883 (E_RNA) where: Base-Base interactions energy: -356.302 where: short stacking energy: -170.017 Base-Backbone interact. energy: -0.223 local terms energy: -192.246860 where: bonds (distance) C4'-P energy: -37.651 bonds (distance) P-C4' energy: -40.988 flat angles C4'-P-C4' energy: -38.146 flat angles P-C4'-P energy: -28.272 tors. eta vs tors. theta energy: -47.190 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: 10 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -509.360903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.360903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.360903 (E_RNA) where: Base-Base interactions energy: -337.786 where: short stacking energy: -157.125 Base-Backbone interact. energy: -0.614 local terms energy: -170.960839 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -33.438 flat angles C4'-P-C4' energy: -39.511 flat angles P-C4'-P energy: -28.315 tors. eta vs tors. theta energy: -39.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -485.539334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.539334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.539334 (E_RNA) where: Base-Base interactions energy: -327.972 where: short stacking energy: -139.334 Base-Backbone interact. energy: 0.188 local terms energy: -157.755267 where: bonds (distance) C4'-P energy: -32.920 bonds (distance) P-C4' energy: -37.064 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -31.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -458.962400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.962400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.962400 (E_RNA) where: Base-Base interactions energy: -290.780 where: short stacking energy: -129.852 Base-Backbone interact. energy: -0.415 local terms energy: -167.767140 where: bonds (distance) C4'-P energy: -37.788 bonds (distance) P-C4' energy: -35.140 flat angles C4'-P-C4' energy: -38.885 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -34.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -411.537598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.537598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.537598 (E_RNA) where: Base-Base interactions energy: -271.101 where: short stacking energy: -109.083 Base-Backbone interact. energy: 0.250 local terms energy: -140.686879 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -36.893 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -22.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -173.404445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.404445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.404445 (E_RNA) where: Base-Base interactions energy: -61.186 where: short stacking energy: -57.376 Base-Backbone interact. energy: -0.461 local terms energy: -111.757713 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -10.454 tors. eta vs tors. theta energy: 2.322 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: 1, replica: 9 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -694.335726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.335726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.335726 (E_RNA) where: Base-Base interactions energy: -482.986 where: short stacking energy: -195.470 Base-Backbone interact. energy: -0.387 local terms energy: -210.962543 where: bonds (distance) C4'-P energy: -41.462 bonds (distance) P-C4' energy: -38.929 flat angles C4'-P-C4' energy: -45.735 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -57.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -631.324664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.324664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.324664 (E_RNA) where: Base-Base interactions energy: -427.670 where: short stacking energy: -186.846 Base-Backbone interact. energy: -0.938 local terms energy: -202.716896 where: bonds (distance) C4'-P energy: -38.401 bonds (distance) P-C4' energy: -39.279 flat angles C4'-P-C4' energy: -38.943 flat angles P-C4'-P energy: -34.983 tors. eta vs tors. theta energy: -51.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -598.441574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.441574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.441574 (E_RNA) where: Base-Base interactions energy: -414.974 where: short stacking energy: -163.396 Base-Backbone interact. energy: -0.531 local terms energy: -182.935967 where: bonds (distance) C4'-P energy: -35.510 bonds (distance) P-C4' energy: -34.863 flat angles C4'-P-C4' energy: -40.025 flat angles P-C4'-P energy: -30.750 tors. eta vs tors. theta energy: -41.787 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: 4, replica: 4 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -584.201663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.201663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.201663 (E_RNA) where: Base-Base interactions energy: -413.390 where: short stacking energy: -161.055 Base-Backbone interact. energy: -2.384 local terms energy: -168.427676 where: bonds (distance) C4'-P energy: -36.207 bonds (distance) P-C4' energy: -33.606 flat angles C4'-P-C4' energy: -38.255 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -32.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -540.022877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.022877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.022877 (E_RNA) where: Base-Base interactions energy: -352.562 where: short stacking energy: -156.114 Base-Backbone interact. energy: -0.431 local terms energy: -187.030332 where: bonds (distance) C4'-P energy: -32.365 bonds (distance) P-C4' energy: -39.556 flat angles C4'-P-C4' energy: -46.872 flat angles P-C4'-P energy: -27.808 tors. eta vs tors. theta energy: -40.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -523.989605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.989605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.989605 (E_RNA) where: Base-Base interactions energy: -360.707 where: short stacking energy: -166.696 Base-Backbone interact. energy: -0.316 local terms energy: -162.966315 where: bonds (distance) C4'-P energy: -33.130 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -39.206 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -38.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -459.767248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.767248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.767248 (E_RNA) where: Base-Base interactions energy: -297.449 where: short stacking energy: -136.986 Base-Backbone interact. energy: -0.648 local terms energy: -161.670549 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -37.834 flat angles C4'-P-C4' energy: -39.814 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -34.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -448.596711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.596711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.596711 (E_RNA) where: Base-Base interactions energy: -296.482 where: short stacking energy: -135.139 Base-Backbone interact. energy: 0.345 local terms energy: -152.459555 where: bonds (distance) C4'-P energy: -33.634 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -39.172 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: 83 Temperature: 1.300000 Total energy: -419.402346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.402346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.402346 (E_RNA) where: Base-Base interactions energy: -281.793 where: short stacking energy: -119.196 Base-Backbone interact. energy: -0.786 local terms energy: -136.823853 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -33.770 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -30.004 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: 83 Temperature: 1.350000 Total energy: -180.357056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.357056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.357056 (E_RNA) where: Base-Base interactions energy: -68.783 where: short stacking energy: -60.800 Base-Backbone interact. energy: -0.646 local terms energy: -110.927310 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -33.939 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: 2.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -705.432266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.432266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.432266 (E_RNA) where: Base-Base interactions energy: -482.175 where: short stacking energy: -204.686 Base-Backbone interact. energy: -0.983 local terms energy: -222.274061 where: bonds (distance) C4'-P energy: -45.078 bonds (distance) P-C4' energy: -40.814 flat angles C4'-P-C4' energy: -42.909 flat angles P-C4'-P energy: -34.863 tors. eta vs tors. theta energy: -58.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -646.920244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.920244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.920244 (E_RNA) where: Base-Base interactions energy: -443.417 where: short stacking energy: -184.897 Base-Backbone interact. energy: -0.355 local terms energy: -203.147855 where: bonds (distance) C4'-P energy: -36.746 bonds (distance) P-C4' energy: -39.484 flat angles C4'-P-C4' energy: -46.099 flat angles P-C4'-P energy: -29.600 tors. eta vs tors. theta energy: -51.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -618.265870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.265870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.265870 (E_RNA) where: Base-Base interactions energy: -426.398 where: short stacking energy: -178.089 Base-Backbone interact. energy: -0.033 local terms energy: -191.834323 where: bonds (distance) C4'-P energy: -34.991 bonds (distance) P-C4' energy: -38.527 flat angles C4'-P-C4' energy: -38.998 flat angles P-C4'-P energy: -31.737 tors. eta vs tors. theta energy: -47.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -591.680163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.680163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.680163 (E_RNA) where: Base-Base interactions energy: -406.137 where: short stacking energy: -182.553 Base-Backbone interact. energy: -2.119 local terms energy: -183.423722 where: bonds (distance) C4'-P energy: -33.321 bonds (distance) P-C4' energy: -37.701 flat angles C4'-P-C4' energy: -36.353 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -51.650 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: 10 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -560.454315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.454315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.454315 (E_RNA) where: Base-Base interactions energy: -385.915 where: short stacking energy: -160.600 Base-Backbone interact. energy: -0.430 local terms energy: -174.109407 where: bonds (distance) C4'-P energy: -32.802 bonds (distance) P-C4' energy: -35.279 flat angles C4'-P-C4' energy: -39.997 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -39.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -507.224257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.224257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.224257 (E_RNA) where: Base-Base interactions energy: -338.468 where: short stacking energy: -159.200 Base-Backbone interact. energy: 0.159 local terms energy: -168.914908 where: bonds (distance) C4'-P energy: -38.695 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -38.559 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -34.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -441.923028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.923028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.923028 (E_RNA) where: Base-Base interactions energy: -284.569 where: short stacking energy: -132.217 Base-Backbone interact. energy: -0.461 local terms energy: -156.893088 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -35.736 flat angles C4'-P-C4' energy: -39.706 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -32.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -387.575284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.575284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.575284 (E_RNA) where: Base-Base interactions energy: -257.865 where: short stacking energy: -125.300 Base-Backbone interact. energy: 1.314 local terms energy: -131.023655 where: bonds (distance) C4'-P energy: -16.118 bonds (distance) P-C4' energy: -30.169 flat angles C4'-P-C4' energy: -36.881 flat angles P-C4'-P energy: -21.824 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: 84 Temperature: 1.300000 Total energy: -186.637707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.637707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.637707 (E_RNA) where: Base-Base interactions energy: -82.800 where: short stacking energy: -78.897 Base-Backbone interact. energy: -0.374 local terms energy: -103.463658 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -32.676 flat angles C4'-P-C4' energy: -15.106 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -9.882 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: 10, replica: 6 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -348.396537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.396537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.396537 (E_RNA) where: Base-Base interactions energy: -215.779 where: short stacking energy: -92.294 Base-Backbone interact. energy: -0.032 local terms energy: -132.585880 where: bonds (distance) C4'-P energy: -36.636 bonds (distance) P-C4' energy: -36.588 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -20.499 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: 1, replica: 9 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -705.811576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.811576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.811576 (E_RNA) where: Base-Base interactions energy: -490.152 where: short stacking energy: -211.663 Base-Backbone interact. energy: -1.259 local terms energy: -214.400878 where: bonds (distance) C4'-P energy: -39.726 bonds (distance) P-C4' energy: -42.351 flat angles C4'-P-C4' energy: -45.304 flat angles P-C4'-P energy: -28.258 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: 2, replica: 1 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -639.529288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.529288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.529288 (E_RNA) where: Base-Base interactions energy: -432.719 where: short stacking energy: -178.027 Base-Backbone interact. energy: -0.330 local terms energy: -206.479841 where: bonds (distance) C4'-P energy: -38.890 bonds (distance) P-C4' energy: -41.987 flat angles C4'-P-C4' energy: -45.725 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -57.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -635.062882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.062882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.062882 (E_RNA) where: Base-Base interactions energy: -421.755 where: short stacking energy: -181.077 Base-Backbone interact. energy: -0.736 local terms energy: -212.571721 where: bonds (distance) C4'-P energy: -35.056 bonds (distance) P-C4' energy: -42.818 flat angles C4'-P-C4' energy: -45.256 flat angles P-C4'-P energy: -28.444 tors. eta vs tors. theta energy: -60.997 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: 4, replica: 4 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -610.419939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.419939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.419939 (E_RNA) where: Base-Base interactions energy: -424.700 where: short stacking energy: -180.425 Base-Backbone interact. energy: 0.045 local terms energy: -185.765055 where: bonds (distance) C4'-P energy: -37.626 bonds (distance) P-C4' energy: -33.228 flat angles C4'-P-C4' energy: -40.716 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -48.477 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: 10 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -547.735257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.735257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.735257 (E_RNA) where: Base-Base interactions energy: -359.799 where: short stacking energy: -159.673 Base-Backbone interact. energy: 1.044 local terms energy: -188.980284 where: bonds (distance) C4'-P energy: -33.671 bonds (distance) P-C4' energy: -34.868 flat angles C4'-P-C4' energy: -44.464 flat angles P-C4'-P energy: -29.589 tors. eta vs tors. theta energy: -46.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -480.007967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.007967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.007967 (E_RNA) where: Base-Base interactions energy: -331.537 where: short stacking energy: -143.688 Base-Backbone interact. energy: 1.971 local terms energy: -150.442143 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -37.607 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -39.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -444.453525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.453525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.453525 (E_RNA) where: Base-Base interactions energy: -279.752 where: short stacking energy: -127.194 Base-Backbone interact. energy: -0.177 local terms energy: -164.524232 where: bonds (distance) C4'-P energy: -35.522 bonds (distance) P-C4' energy: -42.464 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -35.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -400.095986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.095986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.095986 (E_RNA) where: Base-Base interactions energy: -247.101 where: short stacking energy: -124.777 Base-Backbone interact. energy: -0.295 local terms energy: -152.699773 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -42.412 flat angles C4'-P-C4' energy: -35.282 flat angles P-C4'-P energy: -28.298 tors. eta vs tors. theta energy: -27.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -208.357569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.357569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.357569 (E_RNA) where: Base-Base interactions energy: -103.782 where: short stacking energy: -76.060 Base-Backbone interact. energy: -1.130 local terms energy: -103.445088 where: bonds (distance) C4'-P energy: -38.112 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -19.703 flat angles P-C4'-P energy: -12.565 tors. eta vs tors. theta energy: -7.706 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: 6 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -367.092511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.092511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.092511 (E_RNA) where: Base-Base interactions energy: -244.879 where: short stacking energy: -109.712 Base-Backbone interact. energy: -0.668 local terms energy: -121.545016 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -15.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -691.798682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.798682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.798682 (E_RNA) where: Base-Base interactions energy: -479.335 where: short stacking energy: -210.911 Base-Backbone interact. energy: -1.530 local terms energy: -210.933663 where: bonds (distance) C4'-P energy: -39.887 bonds (distance) P-C4' energy: -39.084 flat angles C4'-P-C4' energy: -43.296 flat angles P-C4'-P energy: -32.746 tors. eta vs tors. theta energy: -55.921 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: 2, replica: 1 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -638.206718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.206718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.206718 (E_RNA) where: Base-Base interactions energy: -440.348 where: short stacking energy: -202.950 Base-Backbone interact. energy: -1.124 local terms energy: -196.735416 where: bonds (distance) C4'-P energy: -34.045 bonds (distance) P-C4' energy: -38.496 flat angles C4'-P-C4' energy: -42.791 flat angles P-C4'-P energy: -25.834 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: 3, replica: 4 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -636.534616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.534616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.534616 (E_RNA) where: Base-Base interactions energy: -452.888 where: short stacking energy: -182.372 Base-Backbone interact. energy: 0.434 local terms energy: -184.080705 where: bonds (distance) C4'-P energy: -41.063 bonds (distance) P-C4' energy: -33.104 flat angles C4'-P-C4' energy: -41.957 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -42.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -631.743845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.743845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.743845 (E_RNA) where: Base-Base interactions energy: -440.356 where: short stacking energy: -194.871 Base-Backbone interact. energy: -0.575 local terms energy: -190.812794 where: bonds (distance) C4'-P energy: -34.938 bonds (distance) P-C4' energy: -33.140 flat angles C4'-P-C4' energy: -38.955 flat angles P-C4'-P energy: -30.335 tors. eta vs tors. theta energy: -53.444 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: 10 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -566.718505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.718505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.718505 (E_RNA) where: Base-Base interactions energy: -392.684 where: short stacking energy: -173.876 Base-Backbone interact. energy: -0.440 local terms energy: -173.594777 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -37.198 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -33.831 tors. eta vs tors. theta energy: -44.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -490.730144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.730144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.730144 (E_RNA) where: Base-Base interactions energy: -321.940 where: short stacking energy: -147.671 Base-Backbone interact. energy: -1.686 local terms energy: -167.104475 where: bonds (distance) C4'-P energy: -33.018 bonds (distance) P-C4' energy: -35.757 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -26.797 tors. eta vs tors. theta energy: -36.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -418.123137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.123137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.123137 (E_RNA) where: Base-Base interactions energy: -259.015 where: short stacking energy: -115.641 Base-Backbone interact. energy: -0.255 local terms energy: -158.853192 where: bonds (distance) C4'-P energy: -36.095 bonds (distance) P-C4' energy: -39.183 flat angles C4'-P-C4' energy: -36.462 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -26.493 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: 2 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -405.538701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.538701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.538701 (E_RNA) where: Base-Base interactions energy: -263.048 where: short stacking energy: -116.164 Base-Backbone interact. energy: 0.650 local terms energy: -143.141232 where: bonds (distance) C4'-P energy: -35.130 bonds (distance) P-C4' energy: -35.441 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -23.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -375.389761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.389761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.389761 (E_RNA) where: Base-Base interactions energy: -237.796 where: short stacking energy: -95.141 Base-Backbone interact. energy: -0.251 local terms energy: -137.342756 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -42.083 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -17.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -197.229151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.229151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.229151 (E_RNA) where: Base-Base interactions energy: -87.710 where: short stacking energy: -54.556 Base-Backbone interact. energy: 3.233 local terms energy: -112.751211 where: bonds (distance) C4'-P energy: -32.277 bonds (distance) P-C4' energy: -44.333 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -10.839 tors. eta vs tors. theta energy: 7.486 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: 9 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -691.710328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.710328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.710328 (E_RNA) where: Base-Base interactions energy: -486.854 where: short stacking energy: -203.425 Base-Backbone interact. energy: -0.241 local terms energy: -204.615066 where: bonds (distance) C4'-P energy: -33.745 bonds (distance) P-C4' energy: -37.126 flat angles C4'-P-C4' energy: -43.485 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -63.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -629.787977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.787977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.787977 (E_RNA) where: Base-Base interactions energy: -425.442 where: short stacking energy: -185.537 Base-Backbone interact. energy: -1.276 local terms energy: -203.069504 where: bonds (distance) C4'-P energy: -34.857 bonds (distance) P-C4' energy: -42.302 flat angles C4'-P-C4' energy: -45.262 flat angles P-C4'-P energy: -33.544 tors. eta vs tors. theta energy: -47.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -627.009532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.009532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.009532 (E_RNA) where: Base-Base interactions energy: -436.358 where: short stacking energy: -181.970 Base-Backbone interact. energy: -0.784 local terms energy: -189.867662 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -43.043 flat angles C4'-P-C4' energy: -41.862 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -48.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -622.456655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.456655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.456655 (E_RNA) where: Base-Base interactions energy: -428.049 where: short stacking energy: -196.104 Base-Backbone interact. energy: -0.711 local terms energy: -193.696976 where: bonds (distance) C4'-P energy: -33.740 bonds (distance) P-C4' energy: -35.211 flat angles C4'-P-C4' energy: -43.123 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -55.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -608.489149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.489149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.489149 (E_RNA) where: Base-Base interactions energy: -433.960 where: short stacking energy: -178.426 Base-Backbone interact. energy: -0.415 local terms energy: -174.113302 where: bonds (distance) C4'-P energy: -30.911 bonds (distance) P-C4' energy: -33.845 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -26.996 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -490.217219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.217219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.217219 (E_RNA) where: Base-Base interactions energy: -323.238 where: short stacking energy: -149.436 Base-Backbone interact. energy: -0.135 local terms energy: -166.844672 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -40.859 flat angles C4'-P-C4' energy: -36.504 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -39.928 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: 87 Temperature: 1.200000 Total energy: -433.949159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.949159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.949159 (E_RNA) where: Base-Base interactions energy: -271.341 where: short stacking energy: -123.873 Base-Backbone interact. energy: -0.727 local terms energy: -161.881707 where: bonds (distance) C4'-P energy: -30.130 bonds (distance) P-C4' energy: -38.668 flat angles C4'-P-C4' energy: -36.774 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -34.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -384.102756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.102756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.102756 (E_RNA) where: Base-Base interactions energy: -264.587 where: short stacking energy: -121.790 Base-Backbone interact. energy: -0.980 local terms energy: -118.535364 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -24.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -423.537776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.537776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.537776 (E_RNA) where: Base-Base interactions energy: -275.421 where: short stacking energy: -111.831 Base-Backbone interact. energy: 0.303 local terms energy: -148.419534 where: bonds (distance) C4'-P energy: -34.681 bonds (distance) P-C4' energy: -34.601 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -26.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -212.889665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.889665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.889665 (E_RNA) where: Base-Base interactions energy: -86.230 where: short stacking energy: -64.067 Base-Backbone interact. energy: 0.291 local terms energy: -126.949981 where: bonds (distance) C4'-P energy: -35.493 bonds (distance) P-C4' energy: -38.340 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -9.835 tors. eta vs tors. theta energy: -13.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -689.368290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.368290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.368290 (E_RNA) where: Base-Base interactions energy: -481.406 where: short stacking energy: -210.850 Base-Backbone interact. energy: -0.684 local terms energy: -207.278969 where: bonds (distance) C4'-P energy: -39.795 bonds (distance) P-C4' energy: -39.199 flat angles C4'-P-C4' energy: -39.924 flat angles P-C4'-P energy: -29.402 tors. eta vs tors. theta energy: -58.960 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: 1 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -656.436216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.436216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.436216 (E_RNA) where: Base-Base interactions energy: -455.806 where: short stacking energy: -198.251 Base-Backbone interact. energy: -0.340 local terms energy: -200.290169 where: bonds (distance) C4'-P energy: -34.527 bonds (distance) P-C4' energy: -39.127 flat angles C4'-P-C4' energy: -41.103 flat angles P-C4'-P energy: -31.492 tors. eta vs tors. theta energy: -54.041 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: 4 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -621.963477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.963477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.963477 (E_RNA) where: Base-Base interactions energy: -438.123 where: short stacking energy: -183.549 Base-Backbone interact. energy: -2.026 local terms energy: -181.814418 where: bonds (distance) C4'-P energy: -33.320 bonds (distance) P-C4' energy: -39.030 flat angles C4'-P-C4' energy: -40.028 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -47.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -604.320143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.320143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.320143 (E_RNA) where: Base-Base interactions energy: -417.091 where: short stacking energy: -159.839 Base-Backbone interact. energy: -0.562 local terms energy: -186.667022 where: bonds (distance) C4'-P energy: -35.673 bonds (distance) P-C4' energy: -37.033 flat angles C4'-P-C4' energy: -42.003 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -45.453 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: 5, replica: 7 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -618.305407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.305407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.305407 (E_RNA) where: Base-Base interactions energy: -434.799 where: short stacking energy: -191.106 Base-Backbone interact. energy: -1.489 local terms energy: -182.017320 where: bonds (distance) C4'-P energy: -39.055 bonds (distance) P-C4' energy: -35.434 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -55.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -500.581837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.581837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.581837 (E_RNA) where: Base-Base interactions energy: -345.862 where: short stacking energy: -157.062 Base-Backbone interact. energy: 2.456 local terms energy: -157.175760 where: bonds (distance) C4'-P energy: -29.599 bonds (distance) P-C4' energy: -32.880 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -40.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -409.295525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.295525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.295525 (E_RNA) where: Base-Base interactions energy: -258.819 where: short stacking energy: -126.623 Base-Backbone interact. energy: -2.513 local terms energy: -147.964166 where: bonds (distance) C4'-P energy: -32.390 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -41.131 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -30.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -429.094727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.094727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.094727 (E_RNA) where: Base-Base interactions energy: -279.827 where: short stacking energy: -120.707 Base-Backbone interact. energy: -0.340 local terms energy: -148.928298 where: bonds (distance) C4'-P energy: -31.317 bonds (distance) P-C4' energy: -30.961 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -26.822 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: 9, replica: 6 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -470.548863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.548863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.548863 (E_RNA) where: Base-Base interactions energy: -326.013 where: short stacking energy: -137.866 Base-Backbone interact. energy: -0.454 local terms energy: -144.081922 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -38.218 flat angles C4'-P-C4' energy: -36.787 flat angles P-C4'-P energy: -9.223 tors. eta vs tors. theta energy: -31.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -174.483706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.483706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.483706 (E_RNA) where: Base-Base interactions energy: -55.605 where: short stacking energy: -46.845 Base-Backbone interact. energy: -0.068 local terms energy: -118.811123 where: bonds (distance) C4'-P energy: -31.629 bonds (distance) P-C4' energy: -36.516 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -0.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -698.414746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.414746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.414746 (E_RNA) where: Base-Base interactions energy: -481.464 where: short stacking energy: -207.470 Base-Backbone interact. energy: -1.399 local terms energy: -215.551489 where: bonds (distance) C4'-P energy: -40.136 bonds (distance) P-C4' energy: -40.950 flat angles C4'-P-C4' energy: -48.378 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -59.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -655.036897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.036897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.036897 (E_RNA) where: Base-Base interactions energy: -446.710 where: short stacking energy: -186.893 Base-Backbone interact. energy: -1.450 local terms energy: -206.876882 where: bonds (distance) C4'-P energy: -42.104 bonds (distance) P-C4' energy: -40.895 flat angles C4'-P-C4' energy: -40.641 flat angles P-C4'-P energy: -30.749 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: 89 Temperature: 1.000000 Total energy: -609.719217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.719217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.719217 (E_RNA) where: Base-Base interactions energy: -408.756 where: short stacking energy: -176.531 Base-Backbone interact. energy: -0.506 local terms energy: -200.456913 where: bonds (distance) C4'-P energy: -38.391 bonds (distance) P-C4' energy: -40.082 flat angles C4'-P-C4' energy: -42.488 flat angles P-C4'-P energy: -29.354 tors. eta vs tors. theta energy: -50.142 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: 4, replica: 7 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -632.720286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.720286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.720286 (E_RNA) where: Base-Base interactions energy: -435.587 where: short stacking energy: -191.752 Base-Backbone interact. energy: -0.480 local terms energy: -196.653968 where: bonds (distance) C4'-P energy: -34.030 bonds (distance) P-C4' energy: -37.234 flat angles C4'-P-C4' energy: -44.801 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -53.867 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: 10 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -584.545424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.545424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.545424 (E_RNA) where: Base-Base interactions energy: -402.246 where: short stacking energy: -158.691 Base-Backbone interact. energy: -1.139 local terms energy: -181.161152 where: bonds (distance) C4'-P energy: -34.967 bonds (distance) P-C4' energy: -35.223 flat angles C4'-P-C4' energy: -40.073 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -43.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -492.029131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.029131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.029131 (E_RNA) where: Base-Base interactions energy: -338.418 where: short stacking energy: -152.622 Base-Backbone interact. energy: -0.659 local terms energy: -152.952280 where: bonds (distance) C4'-P energy: -38.123 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -35.186 flat angles P-C4'-P energy: -8.934 tors. eta vs tors. theta energy: -42.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -428.621599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.621599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.621599 (E_RNA) where: Base-Base interactions energy: -276.294 where: short stacking energy: -132.264 Base-Backbone interact. energy: 0.243 local terms energy: -152.570272 where: bonds (distance) C4'-P energy: -31.233 bonds (distance) P-C4' energy: -35.196 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -33.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -476.063640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.063640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.063640 (E_RNA) where: Base-Base interactions energy: -320.054 where: short stacking energy: -141.196 Base-Backbone interact. energy: 1.668 local terms energy: -157.678381 where: bonds (distance) C4'-P energy: -32.045 bonds (distance) P-C4' energy: -37.526 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -30.408 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: 9, replica: 8 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -414.977390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.977390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.977390 (E_RNA) where: Base-Base interactions energy: -270.196 where: short stacking energy: -120.854 Base-Backbone interact. energy: -0.495 local terms energy: -144.286611 where: bonds (distance) C4'-P energy: -30.475 bonds (distance) P-C4' energy: -36.994 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -25.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -177.695027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.695027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.695027 (E_RNA) where: Base-Base interactions energy: -78.886 where: short stacking energy: -52.656 Base-Backbone interact. energy: -1.555 local terms energy: -97.253285 where: bonds (distance) C4'-P energy: -32.237 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -10.307 tors. eta vs tors. theta energy: 4.019 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: 1, replica: 9 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -678.560667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.560667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.560667 (E_RNA) where: Base-Base interactions energy: -469.372 where: short stacking energy: -194.949 Base-Backbone interact. energy: -0.644 local terms energy: -208.544413 where: bonds (distance) C4'-P energy: -35.861 bonds (distance) P-C4' energy: -41.325 flat angles C4'-P-C4' energy: -42.907 flat angles P-C4'-P energy: -31.270 tors. eta vs tors. theta energy: -57.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -649.459179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.459179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.459179 (E_RNA) where: Base-Base interactions energy: -451.892 where: short stacking energy: -199.386 Base-Backbone interact. energy: -0.374 local terms energy: -197.193675 where: bonds (distance) C4'-P energy: -35.891 bonds (distance) P-C4' energy: -38.048 flat angles C4'-P-C4' energy: -39.555 flat angles P-C4'-P energy: -27.209 tors. eta vs tors. theta energy: -56.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -644.897265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.897265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.897265 (E_RNA) where: Base-Base interactions energy: -435.678 where: short stacking energy: -183.253 Base-Backbone interact. energy: -0.459 local terms energy: -208.759878 where: bonds (distance) C4'-P energy: -45.111 bonds (distance) P-C4' energy: -38.795 flat angles C4'-P-C4' energy: -45.762 flat angles P-C4'-P energy: -31.046 tors. eta vs tors. theta energy: -48.046 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: 90 Temperature: 1.050000 Total energy: -601.468814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.468814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.468814 (E_RNA) where: Base-Base interactions energy: -413.295 where: short stacking energy: -173.608 Base-Backbone interact. energy: -0.828 local terms energy: -187.345820 where: bonds (distance) C4'-P energy: -38.699 bonds (distance) P-C4' energy: -39.295 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -27.482 tors. eta vs tors. theta energy: -46.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -574.047142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.047142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.047142 (E_RNA) where: Base-Base interactions energy: -384.717 where: short stacking energy: -155.223 Base-Backbone interact. energy: -0.605 local terms energy: -188.725117 where: bonds (distance) C4'-P energy: -39.187 bonds (distance) P-C4' energy: -38.956 flat angles C4'-P-C4' energy: -37.319 flat angles P-C4'-P energy: -27.583 tors. eta vs tors. theta energy: -45.680 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: 3 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -483.151715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.151715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.151715 (E_RNA) where: Base-Base interactions energy: -324.026 where: short stacking energy: -134.401 Base-Backbone interact. energy: -0.199 local terms energy: -158.925768 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -36.674 flat angles C4'-P-C4' energy: -37.198 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -31.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -485.207597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.207597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.207597 (E_RNA) where: Base-Base interactions energy: -323.994 where: short stacking energy: -138.963 Base-Backbone interact. energy: -1.301 local terms energy: -159.912272 where: bonds (distance) C4'-P energy: -37.715 bonds (distance) P-C4' energy: -34.129 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -30.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -416.385467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.385467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.385467 (E_RNA) where: Base-Base interactions energy: -257.816 where: short stacking energy: -119.917 Base-Backbone interact. energy: -2.363 local terms energy: -156.206501 where: bonds (distance) C4'-P energy: -34.283 bonds (distance) P-C4' energy: -34.207 flat angles C4'-P-C4' energy: -40.562 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -29.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -447.064907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.064907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.064907 (E_RNA) where: Base-Base interactions energy: -292.882 where: short stacking energy: -133.436 Base-Backbone interact. energy: -1.219 local terms energy: -152.963743 where: bonds (distance) C4'-P energy: -31.403 bonds (distance) P-C4' energy: -33.666 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -34.040 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: 90 Temperature: 1.350000 Total energy: -212.287682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.287682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.287682 (E_RNA) where: Base-Base interactions energy: -98.725 where: short stacking energy: -71.317 Base-Backbone interact. energy: 0.644 local terms energy: -114.207498 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -38.771 flat angles C4'-P-C4' energy: -35.565 flat angles P-C4'-P energy: -7.091 tors. eta vs tors. theta energy: -9.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -697.013956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.013956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.013956 (E_RNA) where: Base-Base interactions energy: -480.911 where: short stacking energy: -204.037 Base-Backbone interact. energy: -1.009 local terms energy: -215.094003 where: bonds (distance) C4'-P energy: -40.852 bonds (distance) P-C4' energy: -41.233 flat angles C4'-P-C4' energy: -39.300 flat angles P-C4'-P energy: -29.725 tors. eta vs tors. theta energy: -63.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -664.496119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.496119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.496119 (E_RNA) where: Base-Base interactions energy: -461.806 where: short stacking energy: -204.860 Base-Backbone interact. energy: 0.292 local terms energy: -202.981718 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -42.957 flat angles C4'-P-C4' energy: -45.521 flat angles P-C4'-P energy: -27.308 tors. eta vs tors. theta energy: -58.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -632.191222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.191222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.191222 (E_RNA) where: Base-Base interactions energy: -432.590 where: short stacking energy: -194.464 Base-Backbone interact. energy: -0.388 local terms energy: -199.212686 where: bonds (distance) C4'-P energy: -39.477 bonds (distance) P-C4' energy: -39.268 flat angles C4'-P-C4' energy: -42.584 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -53.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -612.421963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.421963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.421963 (E_RNA) where: Base-Base interactions energy: -422.041 where: short stacking energy: -166.838 Base-Backbone interact. energy: -0.778 local terms energy: -189.603259 where: bonds (distance) C4'-P energy: -39.106 bonds (distance) P-C4' energy: -41.839 flat angles C4'-P-C4' energy: -42.784 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -39.820 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: 5, replica: 10 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -568.835830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.835830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.835830 (E_RNA) where: Base-Base interactions energy: -390.396 where: short stacking energy: -169.348 Base-Backbone interact. energy: -0.840 local terms energy: -177.600259 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -31.310 flat angles C4'-P-C4' energy: -38.973 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -52.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -501.417410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.417410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.417410 (E_RNA) where: Base-Base interactions energy: -354.444 where: short stacking energy: -142.574 Base-Backbone interact. energy: 0.559 local terms energy: -147.532245 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -31.614 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -31.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -473.600041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.600041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.600041 (E_RNA) where: Base-Base interactions energy: -298.920 where: short stacking energy: -141.016 Base-Backbone interact. energy: -0.602 local terms energy: -174.078546 where: bonds (distance) C4'-P energy: -39.180 bonds (distance) P-C4' energy: -39.473 flat angles C4'-P-C4' energy: -36.948 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -39.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -468.477021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.477021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.477021 (E_RNA) where: Base-Base interactions energy: -319.250 where: short stacking energy: -145.739 Base-Backbone interact. energy: -0.146 local terms energy: -149.080204 where: bonds (distance) C4'-P energy: -34.083 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -36.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -382.608718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.608718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.608718 (E_RNA) where: Base-Base interactions energy: -228.545 where: short stacking energy: -118.689 Base-Backbone interact. energy: -0.953 local terms energy: -153.110420 where: bonds (distance) C4'-P energy: -30.311 bonds (distance) P-C4' energy: -36.829 flat angles C4'-P-C4' energy: -38.306 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -28.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -180.292183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.292183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.292183 (E_RNA) where: Base-Base interactions energy: -69.287 where: short stacking energy: -68.251 Base-Backbone interact. energy: -0.141 local terms energy: -110.863873 where: bonds (distance) C4'-P energy: -31.857 bonds (distance) P-C4' energy: -33.139 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -4.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -680.967956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.967956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.967956 (E_RNA) where: Base-Base interactions energy: -466.648 where: short stacking energy: -200.059 Base-Backbone interact. energy: -0.298 local terms energy: -214.021615 where: bonds (distance) C4'-P energy: -45.829 bonds (distance) P-C4' energy: -42.922 flat angles C4'-P-C4' energy: -40.002 flat angles P-C4'-P energy: -28.324 tors. eta vs tors. theta energy: -56.945 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: 2, replica: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -643.221621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.221621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.221621 (E_RNA) where: Base-Base interactions energy: -439.361 where: short stacking energy: -193.214 Base-Backbone interact. energy: -1.265 local terms energy: -202.595786 where: bonds (distance) C4'-P energy: -38.640 bonds (distance) P-C4' energy: -38.662 flat angles C4'-P-C4' energy: -42.153 flat angles P-C4'-P energy: -27.700 tors. eta vs tors. theta energy: -55.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -622.967637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.967637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.967637 (E_RNA) where: Base-Base interactions energy: -423.601 where: short stacking energy: -180.320 Base-Backbone interact. energy: -2.705 local terms energy: -196.662451 where: bonds (distance) C4'-P energy: -33.866 bonds (distance) P-C4' energy: -36.587 flat angles C4'-P-C4' energy: -44.207 flat angles P-C4'-P energy: -32.819 tors. eta vs tors. theta energy: -49.183 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: 92 Temperature: 1.050000 Total energy: -597.096828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.096828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.096828 (E_RNA) where: Base-Base interactions energy: -410.468 where: short stacking energy: -173.412 Base-Backbone interact. energy: 0.992 local terms energy: -187.620356 where: bonds (distance) C4'-P energy: -36.458 bonds (distance) P-C4' energy: -37.196 flat angles C4'-P-C4' energy: -42.469 flat angles P-C4'-P energy: -29.342 tors. eta vs tors. theta energy: -42.155 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: 5, replica: 10 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -572.539602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.539602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.539602 (E_RNA) where: Base-Base interactions energy: -395.507 where: short stacking energy: -176.144 Base-Backbone interact. energy: -0.260 local terms energy: -176.772358 where: bonds (distance) C4'-P energy: -32.771 bonds (distance) P-C4' energy: -37.575 flat angles C4'-P-C4' energy: -39.598 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -45.673 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: 6 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -500.975638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.975638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.975638 (E_RNA) where: Base-Base interactions energy: -336.526 where: short stacking energy: -146.263 Base-Backbone interact. energy: 0.186 local terms energy: -164.636347 where: bonds (distance) C4'-P energy: -32.701 bonds (distance) P-C4' energy: -33.176 flat angles C4'-P-C4' energy: -40.545 flat angles P-C4'-P energy: -26.839 tors. eta vs tors. theta energy: -31.375 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: 7, replica: 3 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -495.370260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.370260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.370260 (E_RNA) where: Base-Base interactions energy: -328.198 where: short stacking energy: -153.441 Base-Backbone interact. energy: -0.804 local terms energy: -166.367922 where: bonds (distance) C4'-P energy: -35.069 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -38.874 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -34.974 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: 8, replica: 8 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -470.486319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.486319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.486319 (E_RNA) where: Base-Base interactions energy: -315.009 where: short stacking energy: -130.021 Base-Backbone interact. energy: 0.361 local terms energy: -155.838663 where: bonds (distance) C4'-P energy: -37.052 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -38.065 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -27.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -374.447937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.447937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.447937 (E_RNA) where: Base-Base interactions energy: -234.706 where: short stacking energy: -106.420 Base-Backbone interact. energy: -0.372 local terms energy: -139.369751 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -32.783 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -29.930 tors. eta vs tors. theta energy: -18.032 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: 5 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -174.138773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.138773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.138773 (E_RNA) where: Base-Base interactions energy: -58.551 where: short stacking energy: -50.311 Base-Backbone interact. energy: 0.491 local terms energy: -116.078399 where: bonds (distance) C4'-P energy: -35.386 bonds (distance) P-C4' energy: -37.474 flat angles C4'-P-C4' energy: -24.547 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: 3.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -691.701493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.701493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.701493 (E_RNA) where: Base-Base interactions energy: -478.174 where: short stacking energy: -209.835 Base-Backbone interact. energy: -0.716 local terms energy: -212.812005 where: bonds (distance) C4'-P energy: -42.337 bonds (distance) P-C4' energy: -40.423 flat angles C4'-P-C4' energy: -38.041 flat angles P-C4'-P energy: -29.063 tors. eta vs tors. theta energy: -62.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -657.379343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.379343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.379343 (E_RNA) where: Base-Base interactions energy: -458.975 where: short stacking energy: -197.969 Base-Backbone interact. energy: 0.470 local terms energy: -198.874244 where: bonds (distance) C4'-P energy: -37.582 bonds (distance) P-C4' energy: -44.712 flat angles C4'-P-C4' energy: -36.647 flat angles P-C4'-P energy: -27.664 tors. eta vs tors. theta energy: -52.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -639.585966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.585966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.585966 (E_RNA) where: Base-Base interactions energy: -450.265 where: short stacking energy: -193.550 Base-Backbone interact. energy: -1.110 local terms energy: -188.210484 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -36.530 flat angles C4'-P-C4' energy: -43.189 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -56.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -566.892660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.892660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.892660 (E_RNA) where: Base-Base interactions energy: -410.326 where: short stacking energy: -185.182 Base-Backbone interact. energy: -0.378 local terms energy: -156.187941 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -45.982 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: 5, replica: 4 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -574.093698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.093698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.093698 (E_RNA) where: Base-Base interactions energy: -406.687 where: short stacking energy: -181.054 Base-Backbone interact. energy: -2.292 local terms energy: -165.114595 where: bonds (distance) C4'-P energy: -30.286 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -39.586 flat angles P-C4'-P energy: -27.406 tors. eta vs tors. theta energy: -44.611 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: 6, replica: 6 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -508.126907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.126907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.126907 (E_RNA) where: Base-Base interactions energy: -345.239 where: short stacking energy: -141.144 Base-Backbone interact. energy: -1.565 local terms energy: -161.323167 where: bonds (distance) C4'-P energy: -30.835 bonds (distance) P-C4' energy: -35.354 flat angles C4'-P-C4' energy: -36.307 flat angles P-C4'-P energy: -27.846 tors. eta vs tors. theta energy: -30.981 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: 3 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -513.012925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.012925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.012925 (E_RNA) where: Base-Base interactions energy: -339.312 where: short stacking energy: -163.249 Base-Backbone interact. energy: 1.312 local terms energy: -175.012894 where: bonds (distance) C4'-P energy: -30.117 bonds (distance) P-C4' energy: -40.942 flat angles C4'-P-C4' energy: -39.018 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -42.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -468.356742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.356742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.356742 (E_RNA) where: Base-Base interactions energy: -316.426 where: short stacking energy: -134.732 Base-Backbone interact. energy: 0.298 local terms energy: -152.229096 where: bonds (distance) C4'-P energy: -36.294 bonds (distance) P-C4' energy: -32.458 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -28.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -383.688917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.688917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.688917 (E_RNA) where: Base-Base interactions energy: -234.575 where: short stacking energy: -108.647 Base-Backbone interact. energy: -0.326 local terms energy: -148.788241 where: bonds (distance) C4'-P energy: -36.998 bonds (distance) P-C4' energy: -32.131 flat angles C4'-P-C4' energy: -37.615 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -20.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -167.257810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.257810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.257810 (E_RNA) where: Base-Base interactions energy: -65.300 where: short stacking energy: -50.560 Base-Backbone interact. energy: 1.181 local terms energy: -103.139321 where: bonds (distance) C4'-P energy: -39.659 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: 13.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -693.513448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.513448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.513448 (E_RNA) where: Base-Base interactions energy: -504.377 where: short stacking energy: -201.771 Base-Backbone interact. energy: -0.114 local terms energy: -189.022926 where: bonds (distance) C4'-P energy: -33.944 bonds (distance) P-C4' energy: -35.709 flat angles C4'-P-C4' energy: -35.132 flat angles P-C4'-P energy: -33.706 tors. eta vs tors. theta energy: -50.533 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: 2, replica: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -642.092521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.092521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.092521 (E_RNA) where: Base-Base interactions energy: -429.535 where: short stacking energy: -178.099 Base-Backbone interact. energy: -0.995 local terms energy: -211.562478 where: bonds (distance) C4'-P energy: -38.423 bonds (distance) P-C4' energy: -45.319 flat angles C4'-P-C4' energy: -44.168 flat angles P-C4'-P energy: -28.718 tors. eta vs tors. theta energy: -54.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -646.455802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.455802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.455802 (E_RNA) where: Base-Base interactions energy: -446.435 where: short stacking energy: -190.385 Base-Backbone interact. energy: -0.339 local terms energy: -199.681411 where: bonds (distance) C4'-P energy: -30.237 bonds (distance) P-C4' energy: -36.556 flat angles C4'-P-C4' energy: -47.130 flat angles P-C4'-P energy: -30.153 tors. eta vs tors. theta energy: -55.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -577.420903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.420903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.420903 (E_RNA) where: Base-Base interactions energy: -390.166 where: short stacking energy: -154.821 Base-Backbone interact. energy: -2.069 local terms energy: -185.185725 where: bonds (distance) C4'-P energy: -34.696 bonds (distance) P-C4' energy: -41.087 flat angles C4'-P-C4' energy: -38.445 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -48.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -567.785626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.785626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.785626 (E_RNA) where: Base-Base interactions energy: -387.441 where: short stacking energy: -173.976 Base-Backbone interact. energy: -1.413 local terms energy: -178.930931 where: bonds (distance) C4'-P energy: -36.044 bonds (distance) P-C4' energy: -42.134 flat angles C4'-P-C4' energy: -39.351 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -42.870 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: 6, replica: 6 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -488.657627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.657627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.657627 (E_RNA) where: Base-Base interactions energy: -338.895 where: short stacking energy: -142.244 Base-Backbone interact. energy: -0.497 local terms energy: -149.265007 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -40.047 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -33.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -524.125223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.125223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.125223 (E_RNA) where: Base-Base interactions energy: -358.348 where: short stacking energy: -151.563 Base-Backbone interact. energy: -0.774 local terms energy: -165.002638 where: bonds (distance) C4'-P energy: -35.581 bonds (distance) P-C4' energy: -35.202 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -38.503 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: 3 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -487.967692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.967692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.967692 (E_RNA) where: Base-Base interactions energy: -330.495 where: short stacking energy: -141.889 Base-Backbone interact. energy: -1.162 local terms energy: -156.311043 where: bonds (distance) C4'-P energy: -36.564 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -38.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -348.355247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.355247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.355247 (E_RNA) where: Base-Base interactions energy: -216.904 where: short stacking energy: -96.069 Base-Backbone interact. energy: -0.278 local terms energy: -131.173296 where: bonds (distance) C4'-P energy: -31.201 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -20.779 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: 5 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -174.369756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.369756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.369756 (E_RNA) where: Base-Base interactions energy: -76.878 where: short stacking energy: -65.189 Base-Backbone interact. energy: 0.092 local terms energy: -97.583851 where: bonds (distance) C4'-P energy: -30.921 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: 0.954 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: 1, replica: 9 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -682.144817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.144817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.144817 (E_RNA) where: Base-Base interactions energy: -471.070 where: short stacking energy: -193.761 Base-Backbone interact. energy: -0.232 local terms energy: -210.842511 where: bonds (distance) C4'-P energy: -39.264 bonds (distance) P-C4' energy: -42.339 flat angles C4'-P-C4' energy: -42.082 flat angles P-C4'-P energy: -33.995 tors. eta vs tors. theta energy: -53.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -654.856472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.856472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.856472 (E_RNA) where: Base-Base interactions energy: -454.024 where: short stacking energy: -188.665 Base-Backbone interact. energy: -1.334 local terms energy: -199.498664 where: bonds (distance) C4'-P energy: -36.177 bonds (distance) P-C4' energy: -42.289 flat angles C4'-P-C4' energy: -38.803 flat angles P-C4'-P energy: -29.569 tors. eta vs tors. theta energy: -52.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -629.263247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.263247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.263247 (E_RNA) where: Base-Base interactions energy: -428.780 where: short stacking energy: -182.976 Base-Backbone interact. energy: -0.383 local terms energy: -200.100840 where: bonds (distance) C4'-P energy: -38.296 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -47.921 flat angles P-C4'-P energy: -24.927 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: 4, replica: 10 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -595.194085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.194085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.194085 (E_RNA) where: Base-Base interactions energy: -427.567 where: short stacking energy: -178.261 Base-Backbone interact. energy: -0.146 local terms energy: -167.481458 where: bonds (distance) C4'-P energy: -30.559 bonds (distance) P-C4' energy: -40.157 flat angles C4'-P-C4' energy: -39.534 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -44.807 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: 4 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -540.305340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.305340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.305340 (E_RNA) where: Base-Base interactions energy: -366.071 where: short stacking energy: -148.924 Base-Backbone interact. energy: -0.946 local terms energy: -173.288645 where: bonds (distance) C4'-P energy: -39.460 bonds (distance) P-C4' energy: -33.310 flat angles C4'-P-C4' energy: -40.466 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -36.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -494.905784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.905784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.905784 (E_RNA) where: Base-Base interactions energy: -334.104 where: short stacking energy: -145.405 Base-Backbone interact. energy: 0.698 local terms energy: -161.500308 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -36.879 flat angles C4'-P-C4' energy: -42.521 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -34.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -440.878173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.878173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.878173 (E_RNA) where: Base-Base interactions energy: -273.303 where: short stacking energy: -129.785 Base-Backbone interact. energy: 0.096 local terms energy: -167.670769 where: bonds (distance) C4'-P energy: -33.334 bonds (distance) P-C4' energy: -41.217 flat angles C4'-P-C4' energy: -36.791 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -36.373 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: 3 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -476.724694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.724694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.724694 (E_RNA) where: Base-Base interactions energy: -319.843 where: short stacking energy: -139.124 Base-Backbone interact. energy: -0.849 local terms energy: -156.032937 where: bonds (distance) C4'-P energy: -33.548 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -38.375 flat angles P-C4'-P energy: -22.830 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: 9, replica: 2 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -369.953238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.953238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.953238 (E_RNA) where: Base-Base interactions energy: -228.601 where: short stacking energy: -110.075 Base-Backbone interact. energy: 0.720 local terms energy: -142.072210 where: bonds (distance) C4'-P energy: -33.113 bonds (distance) P-C4' energy: -39.617 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -22.770 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: 10, replica: 5 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -176.729151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.729151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.729151 (E_RNA) where: Base-Base interactions energy: -56.752 where: short stacking energy: -56.295 Base-Backbone interact. energy: -0.363 local terms energy: -119.613987 where: bonds (distance) C4'-P energy: -28.000 bonds (distance) P-C4' energy: -29.845 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -3.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -687.971317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.971317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.971317 (E_RNA) where: Base-Base interactions energy: -470.046 where: short stacking energy: -194.734 Base-Backbone interact. energy: -1.438 local terms energy: -216.486688 where: bonds (distance) C4'-P energy: -38.434 bonds (distance) P-C4' energy: -38.484 flat angles C4'-P-C4' energy: -48.854 flat angles P-C4'-P energy: -27.426 tors. eta vs tors. theta energy: -63.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -654.397719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.397719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.397719 (E_RNA) where: Base-Base interactions energy: -461.538 where: short stacking energy: -193.094 Base-Backbone interact. energy: -1.304 local terms energy: -191.555560 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -35.008 flat angles C4'-P-C4' energy: -40.619 flat angles P-C4'-P energy: -31.618 tors. eta vs tors. theta energy: -55.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -635.964242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.964242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.964242 (E_RNA) where: Base-Base interactions energy: -442.361 where: short stacking energy: -195.651 Base-Backbone interact. energy: -1.444 local terms energy: -192.160064 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -37.836 flat angles C4'-P-C4' energy: -42.045 flat angles P-C4'-P energy: -32.728 tors. eta vs tors. theta energy: -54.168 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: 10 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -617.983236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.983236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.983236 (E_RNA) where: Base-Base interactions energy: -424.608 where: short stacking energy: -190.978 Base-Backbone interact. energy: -0.161 local terms energy: -193.214188 where: bonds (distance) C4'-P energy: -42.060 bonds (distance) P-C4' energy: -32.738 flat angles C4'-P-C4' energy: -37.445 flat angles P-C4'-P energy: -31.138 tors. eta vs tors. theta energy: -49.833 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: 4 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -537.404530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.404530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.404530 (E_RNA) where: Base-Base interactions energy: -362.620 where: short stacking energy: -155.239 Base-Backbone interact. energy: 0.393 local terms energy: -175.177259 where: bonds (distance) C4'-P energy: -35.539 bonds (distance) P-C4' energy: -35.467 flat angles C4'-P-C4' energy: -39.516 flat angles P-C4'-P energy: -29.760 tors. eta vs tors. theta energy: -34.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -489.101625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.101625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.101625 (E_RNA) where: Base-Base interactions energy: -349.133 where: short stacking energy: -144.258 Base-Backbone interact. energy: 0.194 local terms energy: -140.162665 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -32.891 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -32.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -499.708479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.708479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.708479 (E_RNA) where: Base-Base interactions energy: -332.313 where: short stacking energy: -143.050 Base-Backbone interact. energy: -0.512 local terms energy: -166.883232 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -42.660 flat angles C4'-P-C4' energy: -38.846 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -36.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -436.456084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.456084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.456084 (E_RNA) where: Base-Base interactions energy: -296.436 where: short stacking energy: -136.549 Base-Backbone interact. energy: 1.340 local terms energy: -141.359370 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -35.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -398.749366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.749366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.749366 (E_RNA) where: Base-Base interactions energy: -258.923 where: short stacking energy: -110.458 Base-Backbone interact. energy: -0.448 local terms energy: -139.378603 where: bonds (distance) C4'-P energy: -36.885 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -17.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -171.320885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.320885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.320885 (E_RNA) where: Base-Base interactions energy: -66.612 where: short stacking energy: -48.482 Base-Backbone interact. energy: -0.929 local terms energy: -103.780450 where: bonds (distance) C4'-P energy: -29.304 bonds (distance) P-C4' energy: -39.757 flat angles C4'-P-C4' energy: -22.048 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: 5.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -692.578724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.578724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.578724 (E_RNA) where: Base-Base interactions energy: -477.417 where: short stacking energy: -213.583 Base-Backbone interact. energy: -0.030 local terms energy: -215.131996 where: bonds (distance) C4'-P energy: -42.603 bonds (distance) P-C4' energy: -39.987 flat angles C4'-P-C4' energy: -46.522 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -60.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -660.204049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.204049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.204049 (E_RNA) where: Base-Base interactions energy: -451.180 where: short stacking energy: -195.772 Base-Backbone interact. energy: -0.749 local terms energy: -208.274961 where: bonds (distance) C4'-P energy: -39.854 bonds (distance) P-C4' energy: -47.107 flat angles C4'-P-C4' energy: -44.104 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -54.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -640.156880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.156880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.156880 (E_RNA) where: Base-Base interactions energy: -442.079 where: short stacking energy: -187.114 Base-Backbone interact. energy: -0.679 local terms energy: -197.399537 where: bonds (distance) C4'-P energy: -35.056 bonds (distance) P-C4' energy: -37.848 flat angles C4'-P-C4' energy: -41.011 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -57.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -583.181289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.181289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.181289 (E_RNA) where: Base-Base interactions energy: -396.557 where: short stacking energy: -151.641 Base-Backbone interact. energy: -0.651 local terms energy: -185.972582 where: bonds (distance) C4'-P energy: -38.372 bonds (distance) P-C4' energy: -37.875 flat angles C4'-P-C4' energy: -40.085 flat angles P-C4'-P energy: -31.371 tors. eta vs tors. theta energy: -38.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -556.286046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.286046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.286046 (E_RNA) where: Base-Base interactions energy: -385.291 where: short stacking energy: -158.445 Base-Backbone interact. energy: 0.381 local terms energy: -171.375752 where: bonds (distance) C4'-P energy: -32.737 bonds (distance) P-C4' energy: -37.216 flat angles C4'-P-C4' energy: -40.005 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -39.414 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: 3 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -507.330528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.330528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.330528 (E_RNA) where: Base-Base interactions energy: -340.351 where: short stacking energy: -161.856 Base-Backbone interact. energy: 1.762 local terms energy: -168.741866 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -37.512 flat angles C4'-P-C4' energy: -45.274 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -37.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -493.723774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.723774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.723774 (E_RNA) where: Base-Base interactions energy: -330.624 where: short stacking energy: -139.946 Base-Backbone interact. energy: -2.698 local terms energy: -160.401920 where: bonds (distance) C4'-P energy: -36.696 bonds (distance) P-C4' energy: -32.537 flat angles C4'-P-C4' energy: -38.700 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -30.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -384.586564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.586564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.586564 (E_RNA) where: Base-Base interactions energy: -234.203 where: short stacking energy: -104.267 Base-Backbone interact. energy: -0.987 local terms energy: -149.397379 where: bonds (distance) C4'-P energy: -44.187 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -34.823 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -18.203 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: 8 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -402.706544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.706544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.706544 (E_RNA) where: Base-Base interactions energy: -245.578 where: short stacking energy: -129.989 Base-Backbone interact. energy: -0.148 local terms energy: -156.981124 where: bonds (distance) C4'-P energy: -31.515 bonds (distance) P-C4' energy: -34.908 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -32.634 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: 5 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -193.364920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.364920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.364920 (E_RNA) where: Base-Base interactions energy: -78.870 where: short stacking energy: -69.514 Base-Backbone interact. energy: 1.849 local terms energy: -116.344157 where: bonds (distance) C4'-P energy: -32.318 bonds (distance) P-C4' energy: -35.478 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -16.305 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: 7 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -674.560431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.560431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.560431 (E_RNA) where: Base-Base interactions energy: -466.334 where: short stacking energy: -199.899 Base-Backbone interact. energy: -3.342 local terms energy: -204.885132 where: bonds (distance) C4'-P energy: -35.213 bonds (distance) P-C4' energy: -41.852 flat angles C4'-P-C4' energy: -45.488 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -58.067 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: 9 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -678.414980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.414980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.414980 (E_RNA) where: Base-Base interactions energy: -476.596 where: short stacking energy: -205.504 Base-Backbone interact. energy: -0.075 local terms energy: -201.744049 where: bonds (distance) C4'-P energy: -30.878 bonds (distance) P-C4' energy: -36.426 flat angles C4'-P-C4' energy: -48.057 flat angles P-C4'-P energy: -30.129 tors. eta vs tors. theta energy: -56.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -620.078528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.078528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.078528 (E_RNA) where: Base-Base interactions energy: -431.318 where: short stacking energy: -174.597 Base-Backbone interact. energy: -1.263 local terms energy: -187.497561 where: bonds (distance) C4'-P energy: -38.529 bonds (distance) P-C4' energy: -32.457 flat angles C4'-P-C4' energy: -35.744 flat angles P-C4'-P energy: -27.756 tors. eta vs tors. theta energy: -53.011 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: 4, replica: 10 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -595.397392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.397392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.397392 (E_RNA) where: Base-Base interactions energy: -412.708 where: short stacking energy: -179.590 Base-Backbone interact. energy: -2.305 local terms energy: -180.384868 where: bonds (distance) C4'-P energy: -31.444 bonds (distance) P-C4' energy: -34.354 flat angles C4'-P-C4' energy: -39.641 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -47.753 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: 4 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -554.784954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.784954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.784954 (E_RNA) where: Base-Base interactions energy: -384.447 where: short stacking energy: -160.416 Base-Backbone interact. energy: -0.197 local terms energy: -170.140534 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -39.519 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -44.825 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: 3 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -503.935803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.935803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.935803 (E_RNA) where: Base-Base interactions energy: -339.316 where: short stacking energy: -157.728 Base-Backbone interact. energy: -0.818 local terms energy: -163.801297 where: bonds (distance) C4'-P energy: -39.740 bonds (distance) P-C4' energy: -38.780 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -34.237 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: 6 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -495.565142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.565142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.565142 (E_RNA) where: Base-Base interactions energy: -318.836 where: short stacking energy: -139.638 Base-Backbone interact. energy: -1.056 local terms energy: -175.672482 where: bonds (distance) C4'-P energy: -35.474 bonds (distance) P-C4' energy: -41.272 flat angles C4'-P-C4' energy: -36.111 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -37.397 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: 8, replica: 2 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -390.845052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.845052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.845052 (E_RNA) where: Base-Base interactions energy: -241.286 where: short stacking energy: -115.602 Base-Backbone interact. energy: -1.276 local terms energy: -148.283009 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -32.557 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -32.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -408.444280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.444280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.444280 (E_RNA) where: Base-Base interactions energy: -251.066 where: short stacking energy: -123.794 Base-Backbone interact. energy: -0.394 local terms energy: -156.984355 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -35.949 flat angles C4'-P-C4' energy: -38.389 flat angles P-C4'-P energy: -27.778 tors. eta vs tors. theta energy: -28.818 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: 5 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -184.209614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.209614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.209614 (E_RNA) where: Base-Base interactions energy: -83.181 where: short stacking energy: -57.564 Base-Backbone interact. energy: -0.535 local terms energy: -100.493704 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -35.252 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: 7.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -668.845622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.845622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.845622 (E_RNA) where: Base-Base interactions energy: -462.712 where: short stacking energy: -198.310 Base-Backbone interact. energy: -0.018 local terms energy: -206.115807 where: bonds (distance) C4'-P energy: -35.744 bonds (distance) P-C4' energy: -32.219 flat angles C4'-P-C4' energy: -48.392 flat angles P-C4'-P energy: -31.241 tors. eta vs tors. theta energy: -58.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -672.781040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.781040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.781040 (E_RNA) where: Base-Base interactions energy: -472.980 where: short stacking energy: -204.843 Base-Backbone interact. energy: -0.176 local terms energy: -199.625108 where: bonds (distance) C4'-P energy: -37.591 bonds (distance) P-C4' energy: -37.759 flat angles C4'-P-C4' energy: -40.306 flat angles P-C4'-P energy: -29.429 tors. eta vs tors. theta energy: -54.540 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: 1 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -636.383122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.383122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.383122 (E_RNA) where: Base-Base interactions energy: -435.551 where: short stacking energy: -175.427 Base-Backbone interact. energy: -2.548 local terms energy: -198.284205 where: bonds (distance) C4'-P energy: -42.035 bonds (distance) P-C4' energy: -35.752 flat angles C4'-P-C4' energy: -39.442 flat angles P-C4'-P energy: -32.522 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: 4, replica: 10 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -603.463206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.463206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.463206 (E_RNA) where: Base-Base interactions energy: -420.522 where: short stacking energy: -169.367 Base-Backbone interact. energy: 0.366 local terms energy: -183.306537 where: bonds (distance) C4'-P energy: -29.159 bonds (distance) P-C4' energy: -37.250 flat angles C4'-P-C4' energy: -39.941 flat angles P-C4'-P energy: -29.293 tors. eta vs tors. theta energy: -47.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -551.967675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.967675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.967675 (E_RNA) where: Base-Base interactions energy: -386.379 where: short stacking energy: -160.078 Base-Backbone interact. energy: -1.846 local terms energy: -163.742751 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -35.605 flat angles C4'-P-C4' energy: -37.012 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -44.151 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: 6 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -537.064051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.064051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.064051 (E_RNA) where: Base-Base interactions energy: -370.286 where: short stacking energy: -154.999 Base-Backbone interact. energy: 0.331 local terms energy: -167.108374 where: bonds (distance) C4'-P energy: -35.975 bonds (distance) P-C4' energy: -33.367 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -35.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -491.997818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.997818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.997818 (E_RNA) where: Base-Base interactions energy: -333.331 where: short stacking energy: -159.186 Base-Backbone interact. energy: -0.842 local terms energy: -157.824641 where: bonds (distance) C4'-P energy: -36.130 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -33.422 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: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -409.496431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.496431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.496431 (E_RNA) where: Base-Base interactions energy: -252.704 where: short stacking energy: -121.440 Base-Backbone interact. energy: -1.313 local terms energy: -155.480150 where: bonds (distance) C4'-P energy: -36.656 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -40.962 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -30.735 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: 9, replica: 2 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -384.611632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.611632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.611632 (E_RNA) where: Base-Base interactions energy: -230.702 where: short stacking energy: -105.610 Base-Backbone interact. energy: -1.387 local terms energy: -152.522698 where: bonds (distance) C4'-P energy: -37.698 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -38.367 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -22.343 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: 5 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -178.865298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.865298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.865298 (E_RNA) where: Base-Base interactions energy: -69.223 where: short stacking energy: -56.788 Base-Backbone interact. energy: -0.749 local terms energy: -108.894121 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -35.696 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -1.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -693.357237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.357237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.357237 (E_RNA) where: Base-Base interactions energy: -484.898 where: short stacking energy: -218.823 Base-Backbone interact. energy: -0.053 local terms energy: -208.406220 where: bonds (distance) C4'-P energy: -34.268 bonds (distance) P-C4' energy: -41.747 flat angles C4'-P-C4' energy: -40.870 flat angles P-C4'-P energy: -31.955 tors. eta vs tors. theta energy: -59.567 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: 7 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -658.153510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.153510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.153510 (E_RNA) where: Base-Base interactions energy: -453.060 where: short stacking energy: -193.490 Base-Backbone interact. energy: 0.097 local terms energy: -205.190574 where: bonds (distance) C4'-P energy: -45.011 bonds (distance) P-C4' energy: -39.478 flat angles C4'-P-C4' energy: -40.292 flat angles P-C4'-P energy: -27.854 tors. eta vs tors. theta energy: -52.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -640.181989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.181989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.181989 (E_RNA) where: Base-Base interactions energy: -437.297 where: short stacking energy: -199.387 Base-Backbone interact. energy: 0.282 local terms energy: -203.166970 where: bonds (distance) C4'-P energy: -39.345 bonds (distance) P-C4' energy: -42.065 flat angles C4'-P-C4' energy: -40.937 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -58.247 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: 10 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -579.977687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.977687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.977687 (E_RNA) where: Base-Base interactions energy: -405.974 where: short stacking energy: -179.564 Base-Backbone interact. energy: -0.089 local terms energy: -173.914930 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -36.347 flat angles C4'-P-C4' energy: -38.192 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -48.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -577.656869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.656869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.656869 (E_RNA) where: Base-Base interactions energy: -400.667 where: short stacking energy: -158.095 Base-Backbone interact. energy: -0.609 local terms energy: -176.380950 where: bonds (distance) C4'-P energy: -31.590 bonds (distance) P-C4' energy: -33.904 flat angles C4'-P-C4' energy: -38.321 flat angles P-C4'-P energy: -31.598 tors. eta vs tors. theta energy: -40.967 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: 6, replica: 4 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -544.866702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.866702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.866702 (E_RNA) where: Base-Base interactions energy: -370.581 where: short stacking energy: -149.539 Base-Backbone interact. energy: -0.664 local terms energy: -173.622276 where: bonds (distance) C4'-P energy: -36.575 bonds (distance) P-C4' energy: -37.770 flat angles C4'-P-C4' energy: -40.056 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -38.382 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: 3 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -486.734879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.734879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.734879 (E_RNA) where: Base-Base interactions energy: -343.073 where: short stacking energy: -145.470 Base-Backbone interact. energy: -0.026 local terms energy: -143.635988 where: bonds (distance) C4'-P energy: -32.387 bonds (distance) P-C4' energy: -32.555 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -20.034 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: 8 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -399.639093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.639093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.639093 (E_RNA) where: Base-Base interactions energy: -260.839 where: short stacking energy: -119.343 Base-Backbone interact. energy: -0.705 local terms energy: -138.095415 where: bonds (distance) C4'-P energy: -34.124 bonds (distance) P-C4' energy: -34.834 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -23.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -377.017858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.017858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.017858 (E_RNA) where: Base-Base interactions energy: -241.857 where: short stacking energy: -113.935 Base-Backbone interact. energy: -0.303 local terms energy: -134.858271 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -30.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -176.775748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.775748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.775748 (E_RNA) where: Base-Base interactions energy: -77.212 where: short stacking energy: -74.546 Base-Backbone interact. energy: -0.320 local terms energy: -99.243904 where: bonds (distance) C4'-P energy: -29.867 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -18.807 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -0.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -682.234196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.234196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.234196 (E_RNA) where: Base-Base interactions energy: -469.942 where: short stacking energy: -195.156 Base-Backbone interact. energy: -1.059 local terms energy: -211.233816 where: bonds (distance) C4'-P energy: -36.588 bonds (distance) P-C4' energy: -38.043 flat angles C4'-P-C4' energy: -46.670 flat angles P-C4'-P energy: -36.182 tors. eta vs tors. theta energy: -53.751 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: 7 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -661.549412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.549412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.549412 (E_RNA) where: Base-Base interactions energy: -449.892 where: short stacking energy: -213.367 Base-Backbone interact. energy: -2.121 local terms energy: -209.535787 where: bonds (distance) C4'-P energy: -30.671 bonds (distance) P-C4' energy: -34.150 flat angles C4'-P-C4' energy: -44.505 flat angles P-C4'-P energy: -37.763 tors. eta vs tors. theta energy: -62.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -631.865462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.865462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.865462 (E_RNA) where: Base-Base interactions energy: -435.464 where: short stacking energy: -186.785 Base-Backbone interact. energy: -1.444 local terms energy: -194.956892 where: bonds (distance) C4'-P energy: -39.142 bonds (distance) P-C4' energy: -41.299 flat angles C4'-P-C4' energy: -41.123 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -51.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -598.704207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.704207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.704207 (E_RNA) where: Base-Base interactions energy: -411.364 where: short stacking energy: -162.747 Base-Backbone interact. energy: -0.205 local terms energy: -187.135139 where: bonds (distance) C4'-P energy: -38.866 bonds (distance) P-C4' energy: -32.698 flat angles C4'-P-C4' energy: -41.989 flat angles P-C4'-P energy: -29.725 tors. eta vs tors. theta energy: -43.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -602.585182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.585182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.585182 (E_RNA) where: Base-Base interactions energy: -436.793 where: short stacking energy: -168.492 Base-Backbone interact. energy: -0.277 local terms energy: -165.515334 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -37.674 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -43.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -522.147113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.147113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.147113 (E_RNA) where: Base-Base interactions energy: -360.322 where: short stacking energy: -147.298 Base-Backbone interact. energy: -0.770 local terms energy: -161.054765 where: bonds (distance) C4'-P energy: -30.878 bonds (distance) P-C4' energy: -43.693 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -33.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -521.758401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.758401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.758401 (E_RNA) where: Base-Base interactions energy: -335.979 where: short stacking energy: -149.213 Base-Backbone interact. energy: 0.851 local terms energy: -186.630752 where: bonds (distance) C4'-P energy: -38.740 bonds (distance) P-C4' energy: -34.543 flat angles C4'-P-C4' energy: -42.666 flat angles P-C4'-P energy: -27.930 tors. eta vs tors. theta energy: -42.751 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: 8 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -437.599347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.599347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.599347 (E_RNA) where: Base-Base interactions energy: -286.041 where: short stacking energy: -132.921 Base-Backbone interact. energy: -0.356 local terms energy: -151.202339 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -33.297 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -33.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -419.300936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.300936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.300936 (E_RNA) where: Base-Base interactions energy: -276.023 where: short stacking energy: -109.121 Base-Backbone interact. energy: -1.368 local terms energy: -141.909129 where: bonds (distance) C4'-P energy: -35.393 bonds (distance) P-C4' energy: -35.462 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -19.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -188.904716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.904716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.904716 (E_RNA) where: Base-Base interactions energy: -72.436 where: short stacking energy: -68.122 Base-Backbone interact. energy: -0.157 local terms energy: -116.311806 where: bonds (distance) C4'-P energy: -32.199 bonds (distance) P-C4' energy: -35.956 flat angles C4'-P-C4' energy: -35.849 flat angles P-C4'-P energy: -9.158 tors. eta vs tors. theta energy: -3.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -689.417904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.417904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.417904 (E_RNA) where: Base-Base interactions energy: -482.637 where: short stacking energy: -205.527 Base-Backbone interact. energy: 0.008 local terms energy: -206.788418 where: bonds (distance) C4'-P energy: -43.129 bonds (distance) P-C4' energy: -40.271 flat angles C4'-P-C4' energy: -47.474 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -57.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -630.208181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.208181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.208181 (E_RNA) where: Base-Base interactions energy: -432.216 where: short stacking energy: -177.252 Base-Backbone interact. energy: -0.548 local terms energy: -197.444607 where: bonds (distance) C4'-P energy: -35.085 bonds (distance) P-C4' energy: -42.258 flat angles C4'-P-C4' energy: -39.336 flat angles P-C4'-P energy: -29.562 tors. eta vs tors. theta energy: -51.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -640.129321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.129321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.129321 (E_RNA) where: Base-Base interactions energy: -452.440 where: short stacking energy: -185.622 Base-Backbone interact. energy: 0.340 local terms energy: -188.029622 where: bonds (distance) C4'-P energy: -32.749 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -41.233 flat angles P-C4'-P energy: -29.469 tors. eta vs tors. theta energy: -55.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -619.164743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.164743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.164743 (E_RNA) where: Base-Base interactions energy: -432.450 where: short stacking energy: -180.926 Base-Backbone interact. energy: -0.373 local terms energy: -186.342029 where: bonds (distance) C4'-P energy: -30.128 bonds (distance) P-C4' energy: -39.197 flat angles C4'-P-C4' energy: -41.387 flat angles P-C4'-P energy: -27.780 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -612.025137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.025137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.025137 (E_RNA) where: Base-Base interactions energy: -442.768 where: short stacking energy: -181.579 Base-Backbone interact. energy: -0.709 local terms energy: -168.548570 where: bonds (distance) C4'-P energy: -27.984 bonds (distance) P-C4' energy: -33.697 flat angles C4'-P-C4' energy: -39.433 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -45.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -521.019547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.019547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.019547 (E_RNA) where: Base-Base interactions energy: -355.866 where: short stacking energy: -150.686 Base-Backbone interact. energy: -0.658 local terms energy: -164.495275 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -34.855 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -41.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -490.867863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.867863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.867863 (E_RNA) where: Base-Base interactions energy: -326.509 where: short stacking energy: -142.874 Base-Backbone interact. energy: -0.132 local terms energy: -164.226568 where: bonds (distance) C4'-P energy: -33.498 bonds (distance) P-C4' energy: -36.810 flat angles C4'-P-C4' energy: -38.903 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -28.211 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: 8, replica: 8 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -420.135164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.135164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.135164 (E_RNA) where: Base-Base interactions energy: -263.429 where: short stacking energy: -131.089 Base-Backbone interact. energy: 0.439 local terms energy: -157.145622 where: bonds (distance) C4'-P energy: -35.491 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -38.601 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -27.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -409.928052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.928052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.928052 (E_RNA) where: Base-Base interactions energy: -247.423 where: short stacking energy: -111.931 Base-Backbone interact. energy: 1.778 local terms energy: -164.282910 where: bonds (distance) C4'-P energy: -37.991 bonds (distance) P-C4' energy: -40.383 flat angles C4'-P-C4' energy: -36.487 flat angles P-C4'-P energy: -17.760 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: 10, replica: 5 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -172.871646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.871646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.871646 (E_RNA) where: Base-Base interactions energy: -82.607 where: short stacking energy: -49.339 Base-Backbone interact. energy: 0.893 local terms energy: -91.158264 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: 8.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -697.930157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.930157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.930157 (E_RNA) where: Base-Base interactions energy: -493.302 where: short stacking energy: -197.465 Base-Backbone interact. energy: -0.258 local terms energy: -204.369727 where: bonds (distance) C4'-P energy: -40.053 bonds (distance) P-C4' energy: -42.585 flat angles C4'-P-C4' energy: -40.115 flat angles P-C4'-P energy: -27.554 tors. eta vs tors. theta energy: -54.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -664.738255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.738255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.738255 (E_RNA) where: Base-Base interactions energy: -462.674 where: short stacking energy: -195.058 Base-Backbone interact. energy: -1.281 local terms energy: -200.783404 where: bonds (distance) C4'-P energy: -33.123 bonds (distance) P-C4' energy: -37.755 flat angles C4'-P-C4' energy: -41.239 flat angles P-C4'-P energy: -33.996 tors. eta vs tors. theta energy: -54.671 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: 7 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -628.738359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.738359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.738359 (E_RNA) where: Base-Base interactions energy: -436.340 where: short stacking energy: -192.077 Base-Backbone interact. energy: -0.078 local terms energy: -192.320416 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -40.937 flat angles C4'-P-C4' energy: -42.076 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -54.732 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: 6 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -640.988369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.988369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.988369 (E_RNA) where: Base-Base interactions energy: -456.377 where: short stacking energy: -181.447 Base-Backbone interact. energy: 0.789 local terms energy: -185.400707 where: bonds (distance) C4'-P energy: -37.140 bonds (distance) P-C4' energy: -39.072 flat angles C4'-P-C4' energy: -38.700 flat angles P-C4'-P energy: -29.162 tors. eta vs tors. theta energy: -41.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -617.923804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.923804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.923804 (E_RNA) where: Base-Base interactions energy: -434.749 where: short stacking energy: -185.146 Base-Backbone interact. energy: -0.164 local terms energy: -183.011568 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -32.930 flat angles C4'-P-C4' energy: -42.718 flat angles P-C4'-P energy: -28.762 tors. eta vs tors. theta energy: -48.875 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: 103 Temperature: 1.150000 Total energy: -521.489919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.489919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.489919 (E_RNA) where: Base-Base interactions energy: -340.146 where: short stacking energy: -145.028 Base-Backbone interact. energy: -0.290 local terms energy: -181.053571 where: bonds (distance) C4'-P energy: -30.825 bonds (distance) P-C4' energy: -40.760 flat angles C4'-P-C4' energy: -36.318 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: -46.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -489.557106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.557106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.557106 (E_RNA) where: Base-Base interactions energy: -311.259 where: short stacking energy: -159.164 Base-Backbone interact. energy: -0.769 local terms energy: -177.529028 where: bonds (distance) C4'-P energy: -34.463 bonds (distance) P-C4' energy: -40.158 flat angles C4'-P-C4' energy: -41.386 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -45.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -407.292654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.292654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.292654 (E_RNA) where: Base-Base interactions energy: -256.173 where: short stacking energy: -121.589 Base-Backbone interact. energy: -0.480 local terms energy: -150.639620 where: bonds (distance) C4'-P energy: -32.336 bonds (distance) P-C4' energy: -35.532 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -21.250 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: 9, replica: 2 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -425.126009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.126009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.126009 (E_RNA) where: Base-Base interactions energy: -283.756 where: short stacking energy: -138.455 Base-Backbone interact. energy: 0.067 local terms energy: -141.437345 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -32.834 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -30.770 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: 10, replica: 5 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -184.322012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.322012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.322012 (E_RNA) where: Base-Base interactions energy: -62.470 where: short stacking energy: -59.938 Base-Backbone interact. energy: -0.504 local terms energy: -121.348549 where: bonds (distance) C4'-P energy: -35.008 bonds (distance) P-C4' energy: -36.300 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: 0.997 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: 9 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -689.898012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.898012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.898012 (E_RNA) where: Base-Base interactions energy: -490.332 where: short stacking energy: -196.659 Base-Backbone interact. energy: -1.084 local terms energy: -198.482140 where: bonds (distance) C4'-P energy: -32.918 bonds (distance) P-C4' energy: -44.873 flat angles C4'-P-C4' energy: -35.399 flat angles P-C4'-P energy: -28.332 tors. eta vs tors. theta energy: -56.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -660.699508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.699508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.699508 (E_RNA) where: Base-Base interactions energy: -457.130 where: short stacking energy: -193.050 Base-Backbone interact. energy: 0.188 local terms energy: -203.757123 where: bonds (distance) C4'-P energy: -43.925 bonds (distance) P-C4' energy: -35.959 flat angles C4'-P-C4' energy: -37.409 flat angles P-C4'-P energy: -31.804 tors. eta vs tors. theta energy: -54.660 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: 6 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -647.493551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.493551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.493551 (E_RNA) where: Base-Base interactions energy: -449.605 where: short stacking energy: -187.601 Base-Backbone interact. energy: -1.362 local terms energy: -196.526499 where: bonds (distance) C4'-P energy: -34.841 bonds (distance) P-C4' energy: -35.464 flat angles C4'-P-C4' energy: -45.547 flat angles P-C4'-P energy: -32.505 tors. eta vs tors. theta energy: -48.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -619.068750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.068750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.068750 (E_RNA) where: Base-Base interactions energy: -428.028 where: short stacking energy: -179.644 Base-Backbone interact. energy: -0.484 local terms energy: -190.557543 where: bonds (distance) C4'-P energy: -38.437 bonds (distance) P-C4' energy: -38.066 flat angles C4'-P-C4' energy: -39.982 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -53.807 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: 10 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -602.661113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.661113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.661113 (E_RNA) where: Base-Base interactions energy: -423.954 where: short stacking energy: -160.885 Base-Backbone interact. energy: -0.007 local terms energy: -178.699932 where: bonds (distance) C4'-P energy: -35.547 bonds (distance) P-C4' energy: -35.300 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -31.064 tors. eta vs tors. theta energy: -42.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -550.025496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.025496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.025496 (E_RNA) where: Base-Base interactions energy: -393.016 where: short stacking energy: -177.350 Base-Backbone interact. energy: -0.860 local terms energy: -156.149561 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -33.890 flat angles C4'-P-C4' energy: -34.816 flat angles P-C4'-P energy: -20.753 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: 7, replica: 3 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -506.955393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.955393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.955393 (E_RNA) where: Base-Base interactions energy: -327.634 where: short stacking energy: -144.900 Base-Backbone interact. energy: -3.410 local terms energy: -175.910913 where: bonds (distance) C4'-P energy: -38.351 bonds (distance) P-C4' energy: -37.605 flat angles C4'-P-C4' energy: -39.083 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -38.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -418.964634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.964634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.964634 (E_RNA) where: Base-Base interactions energy: -267.418 where: short stacking energy: -128.709 Base-Backbone interact. energy: 0.483 local terms energy: -152.030232 where: bonds (distance) C4'-P energy: -31.562 bonds (distance) P-C4' energy: -35.527 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -32.425 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: 2 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -418.455695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.455695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.455695 (E_RNA) where: Base-Base interactions energy: -268.959 where: short stacking energy: -126.148 Base-Backbone interact. energy: -0.833 local terms energy: -148.663737 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -39.351 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -32.282 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: 104 Temperature: 1.350000 Total energy: -193.332675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.332675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.332675 (E_RNA) where: Base-Base interactions energy: -79.860 where: short stacking energy: -66.418 Base-Backbone interact. energy: 2.828 local terms energy: -116.300716 where: bonds (distance) C4'-P energy: -36.099 bonds (distance) P-C4' energy: -35.023 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: 0.743 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: 9 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -696.931044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.931044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.931044 (E_RNA) where: Base-Base interactions energy: -483.921 where: short stacking energy: -197.485 Base-Backbone interact. energy: -1.066 local terms energy: -211.943109 where: bonds (distance) C4'-P energy: -38.159 bonds (distance) P-C4' energy: -38.359 flat angles C4'-P-C4' energy: -44.794 flat angles P-C4'-P energy: -32.418 tors. eta vs tors. theta energy: -58.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -655.350277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.350277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.350277 (E_RNA) where: Base-Base interactions energy: -455.387 where: short stacking energy: -195.976 Base-Backbone interact. energy: 0.047 local terms energy: -200.010065 where: bonds (distance) C4'-P energy: -35.414 bonds (distance) P-C4' energy: -40.574 flat angles C4'-P-C4' energy: -43.609 flat angles P-C4'-P energy: -28.848 tors. eta vs tors. theta energy: -51.564 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: 3, replica: 6 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -642.893828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.893828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.893828 (E_RNA) where: Base-Base interactions energy: -458.152 where: short stacking energy: -173.631 Base-Backbone interact. energy: -0.994 local terms energy: -183.747302 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -35.571 flat angles C4'-P-C4' energy: -45.551 flat angles P-C4'-P energy: -28.203 tors. eta vs tors. theta energy: -44.156 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: 7 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -621.524555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.524555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.524555 (E_RNA) where: Base-Base interactions energy: -440.408 where: short stacking energy: -189.047 Base-Backbone interact. energy: 0.590 local terms energy: -181.706772 where: bonds (distance) C4'-P energy: -35.235 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -44.759 flat angles P-C4'-P energy: -27.232 tors. eta vs tors. theta energy: -48.863 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: 10 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -586.107272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.107272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.107272 (E_RNA) where: Base-Base interactions energy: -420.375 where: short stacking energy: -164.735 Base-Backbone interact. energy: -1.487 local terms energy: -164.244943 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -32.252 flat angles C4'-P-C4' energy: -41.240 flat angles P-C4'-P energy: -28.250 tors. eta vs tors. theta energy: -39.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -517.904231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.904231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.904231 (E_RNA) where: Base-Base interactions energy: -358.216 where: short stacking energy: -155.460 Base-Backbone interact. energy: 1.142 local terms energy: -160.830213 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -32.240 flat angles C4'-P-C4' energy: -40.881 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -42.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -489.061684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.061684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.061684 (E_RNA) where: Base-Base interactions energy: -325.638 where: short stacking energy: -147.341 Base-Backbone interact. energy: -1.705 local terms energy: -161.718182 where: bonds (distance) C4'-P energy: -39.742 bonds (distance) P-C4' energy: -33.924 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -32.474 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: 105 Temperature: 1.250000 Total energy: -452.786505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.786505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.786505 (E_RNA) where: Base-Base interactions energy: -308.275 where: short stacking energy: -137.887 Base-Backbone interact. energy: -0.422 local terms energy: -144.089950 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -33.062 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -32.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -405.530642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.530642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.530642 (E_RNA) where: Base-Base interactions energy: -258.611 where: short stacking energy: -127.039 Base-Backbone interact. energy: -1.600 local terms energy: -145.320145 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -35.626 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -29.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -177.525370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.525370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.525370 (E_RNA) where: Base-Base interactions energy: -84.733 where: short stacking energy: -59.275 Base-Backbone interact. energy: 0.035 local terms energy: -92.827925 where: bonds (distance) C4'-P energy: -34.199 bonds (distance) P-C4' energy: -32.265 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: 11.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -691.288101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.288101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.288101 (E_RNA) where: Base-Base interactions energy: -481.835 where: short stacking energy: -198.542 Base-Backbone interact. energy: -4.752 local terms energy: -204.700835 where: bonds (distance) C4'-P energy: -36.049 bonds (distance) P-C4' energy: -37.543 flat angles C4'-P-C4' energy: -42.079 flat angles P-C4'-P energy: -30.872 tors. eta vs tors. theta energy: -58.158 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: 106 Temperature: 0.950000 Total energy: -646.301162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.301162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.301162 (E_RNA) where: Base-Base interactions energy: -436.828 where: short stacking energy: -188.921 Base-Backbone interact. energy: -0.937 local terms energy: -208.535889 where: bonds (distance) C4'-P energy: -37.653 bonds (distance) P-C4' energy: -44.221 flat angles C4'-P-C4' energy: -46.828 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -53.119 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: 6 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -627.393269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.393269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.393269 (E_RNA) where: Base-Base interactions energy: -449.184 where: short stacking energy: -184.395 Base-Backbone interact. energy: 4.519 local terms energy: -182.728522 where: bonds (distance) C4'-P energy: -32.398 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -42.756 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -619.351422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.351422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.351422 (E_RNA) where: Base-Base interactions energy: -427.746 where: short stacking energy: -185.223 Base-Backbone interact. energy: -0.267 local terms energy: -191.338817 where: bonds (distance) C4'-P energy: -31.868 bonds (distance) P-C4' energy: -39.631 flat angles C4'-P-C4' energy: -46.492 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -57.359 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: 10 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -604.772397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.772397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.772397 (E_RNA) where: Base-Base interactions energy: -426.387 where: short stacking energy: -181.494 Base-Backbone interact. energy: -0.550 local terms energy: -177.835132 where: bonds (distance) C4'-P energy: -31.994 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -32.029 tors. eta vs tors. theta energy: -49.060 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: 6, replica: 4 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -535.362993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.362993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.362993 (E_RNA) where: Base-Base interactions energy: -359.928 where: short stacking energy: -166.328 Base-Backbone interact. energy: -0.499 local terms energy: -174.935670 where: bonds (distance) C4'-P energy: -36.962 bonds (distance) P-C4' energy: -35.395 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -28.913 tors. eta vs tors. theta energy: -41.197 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: 2 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -501.613733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.613733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.613733 (E_RNA) where: Base-Base interactions energy: -348.354 where: short stacking energy: -173.638 Base-Backbone interact. energy: -0.806 local terms energy: -152.453928 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -35.986 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -45.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -468.038614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.038614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.038614 (E_RNA) where: Base-Base interactions energy: -313.388 where: short stacking energy: -137.304 Base-Backbone interact. energy: -1.039 local terms energy: -153.611375 where: bonds (distance) C4'-P energy: -32.546 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -37.429 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -30.690 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: 8 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -391.294599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.294599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.294599 (E_RNA) where: Base-Base interactions energy: -238.820 where: short stacking energy: -108.666 Base-Backbone interact. energy: 1.131 local terms energy: -153.605868 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -32.539 flat angles C4'-P-C4' energy: -39.337 flat angles P-C4'-P energy: -30.128 tors. eta vs tors. theta energy: -21.460 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: 5 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -172.132333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.132333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.132333 (E_RNA) where: Base-Base interactions energy: -54.409 where: short stacking energy: -41.042 Base-Backbone interact. energy: -0.984 local terms energy: -116.739272 where: bonds (distance) C4'-P energy: -38.513 bonds (distance) P-C4' energy: -33.027 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: 1.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -696.940823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.940823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.940823 (E_RNA) where: Base-Base interactions energy: -494.852 where: short stacking energy: -205.438 Base-Backbone interact. energy: -0.539 local terms energy: -201.549482 where: bonds (distance) C4'-P energy: -38.379 bonds (distance) P-C4' energy: -32.962 flat angles C4'-P-C4' energy: -45.217 flat angles P-C4'-P energy: -29.603 tors. eta vs tors. theta energy: -55.389 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: 6 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -650.513846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.513846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.513846 (E_RNA) where: Base-Base interactions energy: -458.191 where: short stacking energy: -185.680 Base-Backbone interact. energy: -1.266 local terms energy: -191.057121 where: bonds (distance) C4'-P energy: -34.777 bonds (distance) P-C4' energy: -42.649 flat angles C4'-P-C4' energy: -36.463 flat angles P-C4'-P energy: -27.616 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -636.197000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.197000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.197000 (E_RNA) where: Base-Base interactions energy: -434.800 where: short stacking energy: -179.781 Base-Backbone interact. energy: -1.884 local terms energy: -199.513233 where: bonds (distance) C4'-P energy: -38.146 bonds (distance) P-C4' energy: -42.430 flat angles C4'-P-C4' energy: -35.557 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -58.786 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: 10 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -634.761368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.761368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.761368 (E_RNA) where: Base-Base interactions energy: -432.038 where: short stacking energy: -184.726 Base-Backbone interact. energy: -0.397 local terms energy: -202.326670 where: bonds (distance) C4'-P energy: -35.279 bonds (distance) P-C4' energy: -35.450 flat angles C4'-P-C4' energy: -43.570 flat angles P-C4'-P energy: -32.027 tors. eta vs tors. theta energy: -56.000 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: 7 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -605.334780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.334780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.334780 (E_RNA) where: Base-Base interactions energy: -432.600 where: short stacking energy: -190.863 Base-Backbone interact. energy: -0.261 local terms energy: -172.473788 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -38.298 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -51.677 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: 6, replica: 2 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -525.509242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.509242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.509242 (E_RNA) where: Base-Base interactions energy: -355.999 where: short stacking energy: -161.060 Base-Backbone interact. energy: -0.312 local terms energy: -169.199014 where: bonds (distance) C4'-P energy: -36.364 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -41.261 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -44.025 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: 4 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -514.914730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.914730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.914730 (E_RNA) where: Base-Base interactions energy: -341.374 where: short stacking energy: -147.050 Base-Backbone interact. energy: -0.750 local terms energy: -172.790846 where: bonds (distance) C4'-P energy: -32.289 bonds (distance) P-C4' energy: -39.662 flat angles C4'-P-C4' energy: -42.110 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -39.362 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: 3 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -451.373806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.373806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.373806 (E_RNA) where: Base-Base interactions energy: -298.192 where: short stacking energy: -127.388 Base-Backbone interact. energy: -0.601 local terms energy: -152.581365 where: bonds (distance) C4'-P energy: -37.435 bonds (distance) P-C4' energy: -41.032 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -28.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -393.778965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.778965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.778965 (E_RNA) where: Base-Base interactions energy: -250.202 where: short stacking energy: -112.304 Base-Backbone interact. energy: -1.076 local terms energy: -142.500059 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -35.176 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -23.657 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: 10, replica: 5 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -174.597747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.597747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.597747 (E_RNA) where: Base-Base interactions energy: -66.477 where: short stacking energy: -63.508 Base-Backbone interact. energy: -0.345 local terms energy: -107.775619 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: 2.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -712.198787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.198787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.198787 (E_RNA) where: Base-Base interactions energy: -500.703 where: short stacking energy: -205.447 Base-Backbone interact. energy: -0.568 local terms energy: -210.928559 where: bonds (distance) C4'-P energy: -43.855 bonds (distance) P-C4' energy: -42.975 flat angles C4'-P-C4' energy: -37.749 flat angles P-C4'-P energy: -29.852 tors. eta vs tors. theta energy: -56.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -667.516624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.516624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.516624 (E_RNA) where: Base-Base interactions energy: -468.795 where: short stacking energy: -187.660 Base-Backbone interact. energy: -0.939 local terms energy: -197.782939 where: bonds (distance) C4'-P energy: -31.495 bonds (distance) P-C4' energy: -38.670 flat angles C4'-P-C4' energy: -40.721 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -59.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -638.868267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.868267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.868267 (E_RNA) where: Base-Base interactions energy: -449.254 where: short stacking energy: -187.253 Base-Backbone interact. energy: -1.054 local terms energy: -188.560430 where: bonds (distance) C4'-P energy: -31.430 bonds (distance) P-C4' energy: -31.731 flat angles C4'-P-C4' energy: -40.876 flat angles P-C4'-P energy: -29.152 tors. eta vs tors. theta energy: -55.372 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: 10 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -643.033227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.033227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.033227 (E_RNA) where: Base-Base interactions energy: -443.936 where: short stacking energy: -177.928 Base-Backbone interact. energy: -0.870 local terms energy: -198.227228 where: bonds (distance) C4'-P energy: -35.933 bonds (distance) P-C4' energy: -42.161 flat angles C4'-P-C4' energy: -44.219 flat angles P-C4'-P energy: -29.795 tors. eta vs tors. theta energy: -46.120 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: 7 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -595.214736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.214736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.214736 (E_RNA) where: Base-Base interactions energy: -401.619 where: short stacking energy: -174.581 Base-Backbone interact. energy: -0.340 local terms energy: -193.254906 where: bonds (distance) C4'-P energy: -37.536 bonds (distance) P-C4' energy: -41.514 flat angles C4'-P-C4' energy: -40.588 flat angles P-C4'-P energy: -28.421 tors. eta vs tors. theta energy: -45.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -544.086656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.086656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.086656 (E_RNA) where: Base-Base interactions energy: -353.000 where: short stacking energy: -167.584 Base-Backbone interact. energy: 0.834 local terms energy: -191.920638 where: bonds (distance) C4'-P energy: -39.420 bonds (distance) P-C4' energy: -35.148 flat angles C4'-P-C4' energy: -38.002 flat angles P-C4'-P energy: -27.932 tors. eta vs tors. theta energy: -51.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -527.839931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.839931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.839931 (E_RNA) where: Base-Base interactions energy: -357.765 where: short stacking energy: -152.121 Base-Backbone interact. energy: -0.134 local terms energy: -169.940763 where: bonds (distance) C4'-P energy: -33.927 bonds (distance) P-C4' energy: -40.303 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -30.984 tors. eta vs tors. theta energy: -36.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -481.821804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.821804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.821804 (E_RNA) where: Base-Base interactions energy: -320.868 where: short stacking energy: -143.606 Base-Backbone interact. energy: -0.578 local terms energy: -160.375453 where: bonds (distance) C4'-P energy: -31.400 bonds (distance) P-C4' energy: -40.427 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -28.942 tors. eta vs tors. theta energy: -26.097 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: 8 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -389.762310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.762310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.762310 (E_RNA) where: Base-Base interactions energy: -243.260 where: short stacking energy: -102.829 Base-Backbone interact. energy: -0.619 local terms energy: -145.883287 where: bonds (distance) C4'-P energy: -30.858 bonds (distance) P-C4' energy: -39.589 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -22.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -160.773519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.773519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.773519 (E_RNA) where: Base-Base interactions energy: -52.478 where: short stacking energy: -43.521 Base-Backbone interact. energy: -0.660 local terms energy: -107.634849 where: bonds (distance) C4'-P energy: -32.310 bonds (distance) P-C4' energy: -33.951 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -22.579 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: 9 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -696.529413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.529413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.529413 (E_RNA) where: Base-Base interactions energy: -487.756 where: short stacking energy: -201.986 Base-Backbone interact. energy: -0.450 local terms energy: -208.323494 where: bonds (distance) C4'-P energy: -41.133 bonds (distance) P-C4' energy: -40.171 flat angles C4'-P-C4' energy: -41.152 flat angles P-C4'-P energy: -27.429 tors. eta vs tors. theta energy: -58.439 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: 2, replica: 6 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -651.442662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.442662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.442662 (E_RNA) where: Base-Base interactions energy: -463.543 where: short stacking energy: -190.729 Base-Backbone interact. energy: -0.323 local terms energy: -187.576335 where: bonds (distance) C4'-P energy: -40.431 bonds (distance) P-C4' energy: -33.230 flat angles C4'-P-C4' energy: -45.251 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -47.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -632.334173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.334173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.334173 (E_RNA) where: Base-Base interactions energy: -441.098 where: short stacking energy: -181.143 Base-Backbone interact. energy: -0.827 local terms energy: -190.408547 where: bonds (distance) C4'-P energy: -38.992 bonds (distance) P-C4' energy: -36.097 flat angles C4'-P-C4' energy: -35.755 flat angles P-C4'-P energy: -27.919 tors. eta vs tors. theta energy: -51.646 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: 4, replica: 7 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -595.763010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.763010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.763010 (E_RNA) where: Base-Base interactions energy: -402.714 where: short stacking energy: -179.553 Base-Backbone interact. energy: -2.400 local terms energy: -190.649574 where: bonds (distance) C4'-P energy: -33.855 bonds (distance) P-C4' energy: -43.125 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -53.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -611.939331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.939331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.939331 (E_RNA) where: Base-Base interactions energy: -419.365 where: short stacking energy: -174.212 Base-Backbone interact. energy: -0.366 local terms energy: -192.207943 where: bonds (distance) C4'-P energy: -39.442 bonds (distance) P-C4' energy: -32.819 flat angles C4'-P-C4' energy: -41.442 flat angles P-C4'-P energy: -32.327 tors. eta vs tors. theta energy: -46.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -548.596179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.596179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.596179 (E_RNA) where: Base-Base interactions energy: -354.170 where: short stacking energy: -171.277 Base-Backbone interact. energy: -0.725 local terms energy: -193.701078 where: bonds (distance) C4'-P energy: -34.606 bonds (distance) P-C4' energy: -41.336 flat angles C4'-P-C4' energy: -40.182 flat angles P-C4'-P energy: -28.958 tors. eta vs tors. theta energy: -48.618 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: 7, replica: 4 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -540.164233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.164233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.164233 (E_RNA) where: Base-Base interactions energy: -367.200 where: short stacking energy: -163.277 Base-Backbone interact. energy: -0.969 local terms energy: -171.995473 where: bonds (distance) C4'-P energy: -36.694 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -41.743 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -47.160 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: 3 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -522.164318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.164318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.164318 (E_RNA) where: Base-Base interactions energy: -354.308 where: short stacking energy: -150.088 Base-Backbone interact. energy: -0.300 local terms energy: -167.556666 where: bonds (distance) C4'-P energy: -40.636 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -36.667 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -39.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -397.486375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.486375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.486375 (E_RNA) where: Base-Base interactions energy: -241.293 where: short stacking energy: -119.331 Base-Backbone interact. energy: -0.117 local terms energy: -156.076335 where: bonds (distance) C4'-P energy: -34.204 bonds (distance) P-C4' energy: -32.655 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -36.636 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: 5 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -170.843850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.843850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.843850 (E_RNA) where: Base-Base interactions energy: -70.682 where: short stacking energy: -58.012 Base-Backbone interact. energy: -0.339 local terms energy: -99.823467 where: bonds (distance) C4'-P energy: -31.731 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: 8.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -706.176645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.176645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.176645 (E_RNA) where: Base-Base interactions energy: -492.763 where: short stacking energy: -205.819 Base-Backbone interact. energy: -0.288 local terms energy: -213.125131 where: bonds (distance) C4'-P energy: -40.571 bonds (distance) P-C4' energy: -40.774 flat angles C4'-P-C4' energy: -47.497 flat angles P-C4'-P energy: -28.400 tors. eta vs tors. theta energy: -55.883 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: 6 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -681.842780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.842780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.842780 (E_RNA) where: Base-Base interactions energy: -485.314 where: short stacking energy: -200.763 Base-Backbone interact. energy: -0.989 local terms energy: -195.539558 where: bonds (distance) C4'-P energy: -34.285 bonds (distance) P-C4' energy: -41.864 flat angles C4'-P-C4' energy: -44.462 flat angles P-C4'-P energy: -28.390 tors. eta vs tors. theta energy: -46.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -592.974273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.974273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.974273 (E_RNA) where: Base-Base interactions energy: -400.031 where: short stacking energy: -162.658 Base-Backbone interact. energy: -0.986 local terms energy: -191.957144 where: bonds (distance) C4'-P energy: -37.249 bonds (distance) P-C4' energy: -35.799 flat angles C4'-P-C4' energy: -37.179 flat angles P-C4'-P energy: -31.367 tors. eta vs tors. theta energy: -50.364 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: 1 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -611.710600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.710600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.710600 (E_RNA) where: Base-Base interactions energy: -426.459 where: short stacking energy: -179.390 Base-Backbone interact. energy: -1.621 local terms energy: -183.631349 where: bonds (distance) C4'-P energy: -33.193 bonds (distance) P-C4' energy: -38.424 flat angles C4'-P-C4' energy: -35.897 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -52.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -631.273564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.273564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.273564 (E_RNA) where: Base-Base interactions energy: -441.267 where: short stacking energy: -179.394 Base-Backbone interact. energy: -0.482 local terms energy: -189.524137 where: bonds (distance) C4'-P energy: -36.442 bonds (distance) P-C4' energy: -34.348 flat angles C4'-P-C4' energy: -38.141 flat angles P-C4'-P energy: -33.154 tors. eta vs tors. theta energy: -47.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -536.068171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.068171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.068171 (E_RNA) where: Base-Base interactions energy: -360.819 where: short stacking energy: -162.941 Base-Backbone interact. energy: -0.071 local terms energy: -175.178725 where: bonds (distance) C4'-P energy: -35.816 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -40.039 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -44.515 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: 7, replica: 3 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -524.397668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.397668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.397668 (E_RNA) where: Base-Base interactions energy: -353.822 where: short stacking energy: -148.039 Base-Backbone interact. energy: -1.684 local terms energy: -168.891982 where: bonds (distance) C4'-P energy: -32.923 bonds (distance) P-C4' energy: -32.051 flat angles C4'-P-C4' energy: -41.944 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -38.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -509.776336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.776336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.776336 (E_RNA) where: Base-Base interactions energy: -344.978 where: short stacking energy: -142.350 Base-Backbone interact. energy: -0.157 local terms energy: -164.641496 where: bonds (distance) C4'-P energy: -36.726 bonds (distance) P-C4' energy: -37.024 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -27.058 tors. eta vs tors. theta energy: -32.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -380.766507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.766507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.766507 (E_RNA) where: Base-Base interactions energy: -251.744 where: short stacking energy: -108.493 Base-Backbone interact. energy: 1.707 local terms energy: -130.729658 where: bonds (distance) C4'-P energy: -31.281 bonds (distance) P-C4' energy: -35.817 flat angles C4'-P-C4' energy: -19.719 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -20.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -193.120238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.120238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.120238 (E_RNA) where: Base-Base interactions energy: -72.740 where: short stacking energy: -54.521 Base-Backbone interact. energy: -0.876 local terms energy: -119.503875 where: bonds (distance) C4'-P energy: -32.117 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -2.855 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: 9 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -708.766979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.766979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.766979 (E_RNA) where: Base-Base interactions energy: -506.056 where: short stacking energy: -195.841 Base-Backbone interact. energy: -1.616 local terms energy: -201.094918 where: bonds (distance) C4'-P energy: -35.702 bonds (distance) P-C4' energy: -39.559 flat angles C4'-P-C4' energy: -40.050 flat angles P-C4'-P energy: -27.964 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: 2, replica: 6 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -690.763000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.763000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.763000 (E_RNA) where: Base-Base interactions energy: -489.982 where: short stacking energy: -201.443 Base-Backbone interact. energy: -1.092 local terms energy: -199.689495 where: bonds (distance) C4'-P energy: -34.128 bonds (distance) P-C4' energy: -36.651 flat angles C4'-P-C4' energy: -47.902 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -53.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -597.771438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.771438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.771438 (E_RNA) where: Base-Base interactions energy: -404.400 where: short stacking energy: -179.079 Base-Backbone interact. energy: 0.885 local terms energy: -194.255949 where: bonds (distance) C4'-P energy: -31.639 bonds (distance) P-C4' energy: -41.859 flat angles C4'-P-C4' energy: -45.671 flat angles P-C4'-P energy: -28.403 tors. eta vs tors. theta energy: -46.684 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: 4, replica: 10 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -641.248197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.248197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.248197 (E_RNA) where: Base-Base interactions energy: -442.918 where: short stacking energy: -183.772 Base-Backbone interact. energy: -0.021 local terms energy: -198.309360 where: bonds (distance) C4'-P energy: -38.761 bonds (distance) P-C4' energy: -37.673 flat angles C4'-P-C4' energy: -41.608 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -56.651 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: 111 Temperature: 1.100000 Total energy: -595.200604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.200604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.200604 (E_RNA) where: Base-Base interactions energy: -407.942 where: short stacking energy: -170.443 Base-Backbone interact. energy: -0.794 local terms energy: -186.464632 where: bonds (distance) C4'-P energy: -34.636 bonds (distance) P-C4' energy: -39.208 flat angles C4'-P-C4' energy: -36.733 flat angles P-C4'-P energy: -28.637 tors. eta vs tors. theta energy: -47.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -549.784528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.784528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.784528 (E_RNA) where: Base-Base interactions energy: -395.302 where: short stacking energy: -155.074 Base-Backbone interact. energy: -2.833 local terms energy: -151.650039 where: bonds (distance) C4'-P energy: -32.177 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -38.195 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -34.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -516.875628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.875628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.875628 (E_RNA) where: Base-Base interactions energy: -332.350 where: short stacking energy: -146.642 Base-Backbone interact. energy: -0.508 local terms energy: -184.017819 where: bonds (distance) C4'-P energy: -37.267 bonds (distance) P-C4' energy: -36.761 flat angles C4'-P-C4' energy: -41.399 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -42.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -512.664019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.664019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.664019 (E_RNA) where: Base-Base interactions energy: -358.530 where: short stacking energy: -162.942 Base-Backbone interact. energy: -0.913 local terms energy: -153.220473 where: bonds (distance) C4'-P energy: -28.948 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -41.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -392.749009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.749009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.749009 (E_RNA) where: Base-Base interactions energy: -253.636 where: short stacking energy: -125.094 Base-Backbone interact. energy: -0.447 local terms energy: -138.666673 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -34.769 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -25.445 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: 5 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -186.053916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.053916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.053916 (E_RNA) where: Base-Base interactions energy: -76.575 where: short stacking energy: -69.430 Base-Backbone interact. energy: -0.057 local terms energy: -109.422036 where: bonds (distance) C4'-P energy: -39.407 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -7.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -698.629731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.629731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.629731 (E_RNA) where: Base-Base interactions energy: -489.916 where: short stacking energy: -197.748 Base-Backbone interact. energy: -0.475 local terms energy: -208.238127 where: bonds (distance) C4'-P energy: -30.245 bonds (distance) P-C4' energy: -43.665 flat angles C4'-P-C4' energy: -47.138 flat angles P-C4'-P energy: -29.148 tors. eta vs tors. theta energy: -58.043 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: 6 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -684.571385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.571385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.571385 (E_RNA) where: Base-Base interactions energy: -491.413 where: short stacking energy: -200.668 Base-Backbone interact. energy: 0.520 local terms energy: -193.678368 where: bonds (distance) C4'-P energy: -32.270 bonds (distance) P-C4' energy: -37.231 flat angles C4'-P-C4' energy: -40.086 flat angles P-C4'-P energy: -28.121 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: 10 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -647.523803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.523803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.523803 (E_RNA) where: Base-Base interactions energy: -451.595 where: short stacking energy: -180.862 Base-Backbone interact. energy: -0.490 local terms energy: -195.438372 where: bonds (distance) C4'-P energy: -34.407 bonds (distance) P-C4' energy: -34.959 flat angles C4'-P-C4' energy: -44.932 flat angles P-C4'-P energy: -29.307 tors. eta vs tors. theta energy: -51.832 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: 7 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -570.484244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.484244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.484244 (E_RNA) where: Base-Base interactions energy: -388.733 where: short stacking energy: -168.061 Base-Backbone interact. energy: -0.317 local terms energy: -181.433477 where: bonds (distance) C4'-P energy: -31.417 bonds (distance) P-C4' energy: -39.343 flat angles C4'-P-C4' energy: -40.979 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -44.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -558.705359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.705359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.705359 (E_RNA) where: Base-Base interactions energy: -400.207 where: short stacking energy: -151.381 Base-Backbone interact. energy: -0.806 local terms energy: -157.692790 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -38.015 flat angles C4'-P-C4' energy: -43.023 flat angles P-C4'-P energy: -21.127 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: 6, replica: 1 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -569.001765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.001765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.001765 (E_RNA) where: Base-Base interactions energy: -403.233 where: short stacking energy: -167.864 Base-Backbone interact. energy: 3.722 local terms energy: -169.490829 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -41.742 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -40.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -517.652071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.652071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.652071 (E_RNA) where: Base-Base interactions energy: -344.382 where: short stacking energy: -134.134 Base-Backbone interact. energy: -0.460 local terms energy: -172.809377 where: bonds (distance) C4'-P energy: -40.407 bonds (distance) P-C4' energy: -39.096 flat angles C4'-P-C4' energy: -37.899 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -34.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -474.057482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.057482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.057482 (E_RNA) where: Base-Base interactions energy: -305.352 where: short stacking energy: -144.202 Base-Backbone interact. energy: -0.488 local terms energy: -168.217902 where: bonds (distance) C4'-P energy: -34.293 bonds (distance) P-C4' energy: -35.445 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -38.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -401.439399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.439399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.439399 (E_RNA) where: Base-Base interactions energy: -259.470 where: short stacking energy: -115.919 Base-Backbone interact. energy: -0.419 local terms energy: -141.550881 where: bonds (distance) C4'-P energy: -37.305 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -24.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -182.302348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.302348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.302348 (E_RNA) where: Base-Base interactions energy: -63.661 where: short stacking energy: -59.382 Base-Backbone interact. energy: 1.976 local terms energy: -120.617678 where: bonds (distance) C4'-P energy: -39.651 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -36.635 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -0.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -687.533666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.533666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.533666 (E_RNA) where: Base-Base interactions energy: -480.781 where: short stacking energy: -189.338 Base-Backbone interact. energy: -0.230 local terms energy: -206.523434 where: bonds (distance) C4'-P energy: -43.992 bonds (distance) P-C4' energy: -39.635 flat angles C4'-P-C4' energy: -41.014 flat angles P-C4'-P energy: -30.311 tors. eta vs tors. theta energy: -51.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -688.893063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.893063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.893063 (E_RNA) where: Base-Base interactions energy: -476.939 where: short stacking energy: -193.753 Base-Backbone interact. energy: 1.888 local terms energy: -213.842036 where: bonds (distance) C4'-P energy: -37.902 bonds (distance) P-C4' energy: -42.811 flat angles C4'-P-C4' energy: -46.813 flat angles P-C4'-P energy: -33.327 tors. eta vs tors. theta energy: -52.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -646.704278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.704278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.704278 (E_RNA) where: Base-Base interactions energy: -454.954 where: short stacking energy: -186.619 Base-Backbone interact. energy: -1.526 local terms energy: -190.225134 where: bonds (distance) C4'-P energy: -33.679 bonds (distance) P-C4' energy: -37.907 flat angles C4'-P-C4' energy: -41.140 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -593.343017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.343017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.343017 (E_RNA) where: Base-Base interactions energy: -409.846 where: short stacking energy: -166.479 Base-Backbone interact. energy: -1.010 local terms energy: -182.487074 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -40.136 flat angles C4'-P-C4' energy: -40.235 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -45.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -569.511761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.511761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.511761 (E_RNA) where: Base-Base interactions energy: -400.129 where: short stacking energy: -174.328 Base-Backbone interact. energy: -0.501 local terms energy: -168.880884 where: bonds (distance) C4'-P energy: -32.874 bonds (distance) P-C4' energy: -35.275 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -45.808 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: 4 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -562.136505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.136505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.136505 (E_RNA) where: Base-Base interactions energy: -395.247 where: short stacking energy: -162.557 Base-Backbone interact. energy: -0.886 local terms energy: -166.003747 where: bonds (distance) C4'-P energy: -32.226 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -38.593 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -40.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -558.519122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.519122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.519122 (E_RNA) where: Base-Base interactions energy: -384.529 where: short stacking energy: -163.188 Base-Backbone interact. energy: -0.118 local terms energy: -173.872822 where: bonds (distance) C4'-P energy: -35.197 bonds (distance) P-C4' energy: -35.038 flat angles C4'-P-C4' energy: -38.511 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -41.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -467.676955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.676955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.676955 (E_RNA) where: Base-Base interactions energy: -295.332 where: short stacking energy: -131.860 Base-Backbone interact. energy: -0.299 local terms energy: -172.046306 where: bonds (distance) C4'-P energy: -44.232 bonds (distance) P-C4' energy: -31.444 flat angles C4'-P-C4' energy: -37.458 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -35.896 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: 9, replica: 8 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -406.429530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.429530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.429530 (E_RNA) where: Base-Base interactions energy: -267.145 where: short stacking energy: -124.253 Base-Backbone interact. energy: 0.296 local terms energy: -139.580085 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -32.836 flat angles C4'-P-C4' energy: -37.742 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -26.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -179.267506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.267506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.267506 (E_RNA) where: Base-Base interactions energy: -76.356 where: short stacking energy: -53.999 Base-Backbone interact. energy: -0.421 local terms energy: -102.489745 where: bonds (distance) C4'-P energy: -34.810 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: 2.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -702.301849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.301849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.301849 (E_RNA) where: Base-Base interactions energy: -485.293 where: short stacking energy: -200.266 Base-Backbone interact. energy: -0.949 local terms energy: -216.060290 where: bonds (distance) C4'-P energy: -42.131 bonds (distance) P-C4' energy: -34.290 flat angles C4'-P-C4' energy: -45.159 flat angles P-C4'-P energy: -35.175 tors. eta vs tors. theta energy: -59.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -680.407401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.407401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.407401 (E_RNA) where: Base-Base interactions energy: -467.343 where: short stacking energy: -196.360 Base-Backbone interact. energy: -0.130 local terms energy: -212.934712 where: bonds (distance) C4'-P energy: -39.068 bonds (distance) P-C4' energy: -44.155 flat angles C4'-P-C4' energy: -40.478 flat angles P-C4'-P energy: -28.545 tors. eta vs tors. theta energy: -60.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -650.621781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.621781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.621781 (E_RNA) where: Base-Base interactions energy: -459.973 where: short stacking energy: -195.822 Base-Backbone interact. energy: 2.573 local terms energy: -193.221603 where: bonds (distance) C4'-P energy: -38.893 bonds (distance) P-C4' energy: -36.274 flat angles C4'-P-C4' energy: -37.533 flat angles P-C4'-P energy: -29.079 tors. eta vs tors. theta energy: -51.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -577.343061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.343061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.343061 (E_RNA) where: Base-Base interactions energy: -394.062 where: short stacking energy: -163.460 Base-Backbone interact. energy: -0.352 local terms energy: -182.928865 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -40.392 flat angles C4'-P-C4' energy: -40.012 flat angles P-C4'-P energy: -28.379 tors. eta vs tors. theta energy: -45.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -542.447373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.447373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.447373 (E_RNA) where: Base-Base interactions energy: -369.572 where: short stacking energy: -158.139 Base-Backbone interact. energy: -2.493 local terms energy: -170.382583 where: bonds (distance) C4'-P energy: -35.811 bonds (distance) P-C4' energy: -41.996 flat angles C4'-P-C4' energy: -39.181 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -33.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -555.248505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.248505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.248505 (E_RNA) where: Base-Base interactions energy: -367.476 where: short stacking energy: -155.563 Base-Backbone interact. energy: -0.234 local terms energy: -187.538198 where: bonds (distance) C4'-P energy: -41.599 bonds (distance) P-C4' energy: -34.477 flat angles C4'-P-C4' energy: -41.810 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -45.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -555.677034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.677034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.677034 (E_RNA) where: Base-Base interactions energy: -385.477 where: short stacking energy: -157.310 Base-Backbone interact. energy: -1.124 local terms energy: -169.075725 where: bonds (distance) C4'-P energy: -34.791 bonds (distance) P-C4' energy: -38.254 flat angles C4'-P-C4' energy: -36.462 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -39.729 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: 8, replica: 2 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -480.452281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.452281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.452281 (E_RNA) where: Base-Base interactions energy: -316.636 where: short stacking energy: -126.756 Base-Backbone interact. energy: -0.167 local terms energy: -163.648815 where: bonds (distance) C4'-P energy: -33.533 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -27.545 tors. eta vs tors. theta energy: -47.475 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: 8 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -403.140451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.140451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.140451 (E_RNA) where: Base-Base interactions energy: -249.822 where: short stacking energy: -116.807 Base-Backbone interact. energy: -0.414 local terms energy: -152.903853 where: bonds (distance) C4'-P energy: -33.967 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -37.657 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -33.349 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: 5 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -181.570872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.570872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.570872 (E_RNA) where: Base-Base interactions energy: -72.173 where: short stacking energy: -53.586 Base-Backbone interact. energy: -0.459 local terms energy: -108.938437 where: bonds (distance) C4'-P energy: -34.800 bonds (distance) P-C4' energy: -31.895 flat angles C4'-P-C4' energy: -15.562 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -3.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -695.978494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.978494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.978494 (E_RNA) where: Base-Base interactions energy: -494.972 where: short stacking energy: -207.733 Base-Backbone interact. energy: -0.119 local terms energy: -200.887540 where: bonds (distance) C4'-P energy: -43.940 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -44.658 flat angles P-C4'-P energy: -27.486 tors. eta vs tors. theta energy: -53.823 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: 10 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -669.450176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.450176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.450176 (E_RNA) where: Base-Base interactions energy: -473.355 where: short stacking energy: -187.200 Base-Backbone interact. energy: -0.951 local terms energy: -195.144281 where: bonds (distance) C4'-P energy: -42.127 bonds (distance) P-C4' energy: -36.230 flat angles C4'-P-C4' energy: -35.086 flat angles P-C4'-P energy: -32.010 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -684.091799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.091799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.091799 (E_RNA) where: Base-Base interactions energy: -475.677 where: short stacking energy: -195.021 Base-Backbone interact. energy: -0.283 local terms energy: -208.132180 where: bonds (distance) C4'-P energy: -39.667 bonds (distance) P-C4' energy: -39.196 flat angles C4'-P-C4' energy: -41.719 flat angles P-C4'-P energy: -33.000 tors. eta vs tors. theta energy: -54.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -579.151888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.151888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.151888 (E_RNA) where: Base-Base interactions energy: -402.550 where: short stacking energy: -156.871 Base-Backbone interact. energy: -1.497 local terms energy: -175.104117 where: bonds (distance) C4'-P energy: -36.704 bonds (distance) P-C4' energy: -34.596 flat angles C4'-P-C4' energy: -38.034 flat angles P-C4'-P energy: -30.435 tors. eta vs tors. theta energy: -35.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -548.186317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.186317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.186317 (E_RNA) where: Base-Base interactions energy: -384.467 where: short stacking energy: -161.581 Base-Backbone interact. energy: 0.122 local terms energy: -163.840984 where: bonds (distance) C4'-P energy: -34.197 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -45.617 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -38.183 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: 115 Temperature: 1.150000 Total energy: -574.111390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.111390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.111390 (E_RNA) where: Base-Base interactions energy: -384.306 where: short stacking energy: -170.435 Base-Backbone interact. energy: 0.487 local terms energy: -190.292980 where: bonds (distance) C4'-P energy: -35.981 bonds (distance) P-C4' energy: -45.104 flat angles C4'-P-C4' energy: -40.070 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -42.711 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: 7, replica: 7 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -475.709306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.709306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.709306 (E_RNA) where: Base-Base interactions energy: -324.940 where: short stacking energy: -141.449 Base-Backbone interact. energy: -1.213 local terms energy: -149.555529 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -32.414 flat angles C4'-P-C4' energy: -38.885 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -29.879 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: 8, replica: 2 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -453.264102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.264102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.264102 (E_RNA) where: Base-Base interactions energy: -284.994 where: short stacking energy: -126.977 Base-Backbone interact. energy: -0.405 local terms energy: -167.865210 where: bonds (distance) C4'-P energy: -34.458 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -41.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -393.666935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.666935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.666935 (E_RNA) where: Base-Base interactions energy: -265.166 where: short stacking energy: -126.322 Base-Backbone interact. energy: -1.336 local terms energy: -127.164374 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -26.007 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: 10, replica: 5 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -173.901991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.901991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.901991 (E_RNA) where: Base-Base interactions energy: -74.364 where: short stacking energy: -53.245 Base-Backbone interact. energy: -0.114 local terms energy: -99.423825 where: bonds (distance) C4'-P energy: -30.120 bonds (distance) P-C4' energy: -37.743 flat angles C4'-P-C4' energy: -18.519 flat angles P-C4'-P energy: -7.502 tors. eta vs tors. theta energy: -5.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -683.710513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.710513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.710513 (E_RNA) where: Base-Base interactions energy: -479.867 where: short stacking energy: -195.993 Base-Backbone interact. energy: -0.564 local terms energy: -203.279375 where: bonds (distance) C4'-P energy: -37.100 bonds (distance) P-C4' energy: -39.693 flat angles C4'-P-C4' energy: -42.525 flat angles P-C4'-P energy: -30.599 tors. eta vs tors. theta energy: -53.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -653.770891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.770891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.770891 (E_RNA) where: Base-Base interactions energy: -453.045 where: short stacking energy: -192.684 Base-Backbone interact. energy: 0.074 local terms energy: -200.799334 where: bonds (distance) C4'-P energy: -38.667 bonds (distance) P-C4' energy: -36.549 flat angles C4'-P-C4' energy: -44.864 flat angles P-C4'-P energy: -31.765 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -663.991441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.991441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.991441 (E_RNA) where: Base-Base interactions energy: -470.431 where: short stacking energy: -197.295 Base-Backbone interact. energy: -0.169 local terms energy: -193.392189 where: bonds (distance) C4'-P energy: -32.233 bonds (distance) P-C4' energy: -43.496 flat angles C4'-P-C4' energy: -42.766 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -50.359 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: 4, replica: 3 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -588.910029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.910029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.910029 (E_RNA) where: Base-Base interactions energy: -400.893 where: short stacking energy: -172.456 Base-Backbone interact. energy: -3.999 local terms energy: -184.017863 where: bonds (distance) C4'-P energy: -36.921 bonds (distance) P-C4' energy: -33.972 flat angles C4'-P-C4' energy: -39.633 flat angles P-C4'-P energy: -30.006 tors. eta vs tors. theta energy: -43.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -591.001526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.001526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.001526 (E_RNA) where: Base-Base interactions energy: -401.594 where: short stacking energy: -174.357 Base-Backbone interact. energy: -0.199 local terms energy: -189.208549 where: bonds (distance) C4'-P energy: -39.630 bonds (distance) P-C4' energy: -40.425 flat angles C4'-P-C4' energy: -39.626 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -46.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -535.134836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.134836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.134836 (E_RNA) where: Base-Base interactions energy: -373.176 where: short stacking energy: -159.503 Base-Backbone interact. energy: -0.497 local terms energy: -161.461933 where: bonds (distance) C4'-P energy: -31.414 bonds (distance) P-C4' energy: -36.507 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -38.265 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: 7 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -446.333012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.333012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.333012 (E_RNA) where: Base-Base interactions energy: -290.690 where: short stacking energy: -133.275 Base-Backbone interact. energy: 0.133 local terms energy: -155.775820 where: bonds (distance) C4'-P energy: -37.302 bonds (distance) P-C4' energy: -31.088 flat angles C4'-P-C4' energy: -35.113 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -28.265 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: 2 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -455.872285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.872285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.872285 (E_RNA) where: Base-Base interactions energy: -302.334 where: short stacking energy: -128.320 Base-Backbone interact. energy: -0.175 local terms energy: -153.362836 where: bonds (distance) C4'-P energy: -30.872 bonds (distance) P-C4' energy: -35.227 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -38.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -400.234215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.234215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.234215 (E_RNA) where: Base-Base interactions energy: -249.055 where: short stacking energy: -104.563 Base-Backbone interact. energy: -0.774 local terms energy: -150.404821 where: bonds (distance) C4'-P energy: -37.969 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -39.371 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -24.953 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: 5 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -193.476020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.476020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.476020 (E_RNA) where: Base-Base interactions energy: -67.336 where: short stacking energy: -51.020 Base-Backbone interact. energy: -0.374 local terms energy: -125.766344 where: bonds (distance) C4'-P energy: -36.893 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -5.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -674.865385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.865385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.865385 (E_RNA) where: Base-Base interactions energy: -465.350 where: short stacking energy: -196.155 Base-Backbone interact. energy: -0.558 local terms energy: -208.957430 where: bonds (distance) C4'-P energy: -36.601 bonds (distance) P-C4' energy: -39.497 flat angles C4'-P-C4' energy: -48.758 flat angles P-C4'-P energy: -31.331 tors. eta vs tors. theta energy: -52.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -665.862677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.862677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.862677 (E_RNA) where: Base-Base interactions energy: -455.676 where: short stacking energy: -187.900 Base-Backbone interact. energy: -0.117 local terms energy: -210.069343 where: bonds (distance) C4'-P energy: -41.600 bonds (distance) P-C4' energy: -45.543 flat angles C4'-P-C4' energy: -41.821 flat angles P-C4'-P energy: -29.996 tors. eta vs tors. theta energy: -51.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -661.588145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.588145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.588145 (E_RNA) where: Base-Base interactions energy: -455.790 where: short stacking energy: -188.422 Base-Backbone interact. energy: -0.035 local terms energy: -205.763516 where: bonds (distance) C4'-P energy: -46.214 bonds (distance) P-C4' energy: -33.188 flat angles C4'-P-C4' energy: -36.249 flat angles P-C4'-P energy: -32.619 tors. eta vs tors. theta energy: -57.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -608.719134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.719134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.719134 (E_RNA) where: Base-Base interactions energy: -425.361 where: short stacking energy: -188.932 Base-Backbone interact. energy: -0.509 local terms energy: -182.849050 where: bonds (distance) C4'-P energy: -35.365 bonds (distance) P-C4' energy: -36.966 flat angles C4'-P-C4' energy: -37.929 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -573.156431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.156431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.156431 (E_RNA) where: Base-Base interactions energy: -401.135 where: short stacking energy: -157.115 Base-Backbone interact. energy: -0.653 local terms energy: -171.368740 where: bonds (distance) C4'-P energy: -40.584 bonds (distance) P-C4' energy: -38.587 flat angles C4'-P-C4' energy: -35.184 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -35.674 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: 4 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -544.349730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.349730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.349730 (E_RNA) where: Base-Base interactions energy: -366.282 where: short stacking energy: -144.213 Base-Backbone interact. energy: -1.913 local terms energy: -176.154990 where: bonds (distance) C4'-P energy: -34.186 bonds (distance) P-C4' energy: -36.435 flat angles C4'-P-C4' energy: -40.352 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -39.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -427.094821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.094821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.094821 (E_RNA) where: Base-Base interactions energy: -285.122 where: short stacking energy: -137.461 Base-Backbone interact. energy: -0.742 local terms energy: -141.230848 where: bonds (distance) C4'-P energy: -29.039 bonds (distance) P-C4' energy: -34.783 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -26.920 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: 8 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -476.021543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.021543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.021543 (E_RNA) where: Base-Base interactions energy: -302.057 where: short stacking energy: -127.336 Base-Backbone interact. energy: -0.971 local terms energy: -172.993668 where: bonds (distance) C4'-P energy: -35.420 bonds (distance) P-C4' energy: -31.057 flat angles C4'-P-C4' energy: -40.984 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -39.901 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: 2 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -457.048152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.048152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.048152 (E_RNA) where: Base-Base interactions energy: -286.994 where: short stacking energy: -138.922 Base-Backbone interact. energy: -0.090 local terms energy: -169.964072 where: bonds (distance) C4'-P energy: -36.666 bonds (distance) P-C4' energy: -33.351 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -28.364 tors. eta vs tors. theta energy: -39.465 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: 117 Temperature: 1.350000 Total energy: -198.546511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.546511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.546511 (E_RNA) where: Base-Base interactions energy: -95.485 where: short stacking energy: -64.955 Base-Backbone interact. energy: 2.801 local terms energy: -105.863192 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -10.048 tors. eta vs tors. theta energy: -4.402 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: 10 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -667.382799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.382799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.382799 (E_RNA) where: Base-Base interactions energy: -467.321 where: short stacking energy: -187.191 Base-Backbone interact. energy: 1.014 local terms energy: -201.075819 where: bonds (distance) C4'-P energy: -37.024 bonds (distance) P-C4' energy: -41.089 flat angles C4'-P-C4' energy: -40.736 flat angles P-C4'-P energy: -29.109 tors. eta vs tors. theta energy: -53.117 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: 2, replica: 6 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -647.413048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.413048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.413048 (E_RNA) where: Base-Base interactions energy: -452.905 where: short stacking energy: -200.336 Base-Backbone interact. energy: -0.731 local terms energy: -193.777329 where: bonds (distance) C4'-P energy: -35.381 bonds (distance) P-C4' energy: -43.792 flat angles C4'-P-C4' energy: -39.473 flat angles P-C4'-P energy: -26.915 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: 3, replica: 9 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -655.876602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.876602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.876602 (E_RNA) where: Base-Base interactions energy: -454.675 where: short stacking energy: -196.111 Base-Backbone interact. energy: -0.245 local terms energy: -200.956546 where: bonds (distance) C4'-P energy: -35.320 bonds (distance) P-C4' energy: -35.319 flat angles C4'-P-C4' energy: -37.776 flat angles P-C4'-P energy: -34.620 tors. eta vs tors. theta energy: -57.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -623.001662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.001662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.001662 (E_RNA) where: Base-Base interactions energy: -420.211 where: short stacking energy: -191.242 Base-Backbone interact. energy: -1.473 local terms energy: -201.317476 where: bonds (distance) C4'-P energy: -36.584 bonds (distance) P-C4' energy: -40.341 flat angles C4'-P-C4' energy: -42.312 flat angles P-C4'-P energy: -30.002 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: 5, replica: 3 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -570.472239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.472239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.472239 (E_RNA) where: Base-Base interactions energy: -406.265 where: short stacking energy: -174.552 Base-Backbone interact. energy: 0.345 local terms energy: -164.552182 where: bonds (distance) C4'-P energy: -33.935 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -42.505 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -38.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -543.685743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.685743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.685743 (E_RNA) where: Base-Base interactions energy: -370.406 where: short stacking energy: -159.509 Base-Backbone interact. energy: -0.286 local terms energy: -172.992996 where: bonds (distance) C4'-P energy: -32.186 bonds (distance) P-C4' energy: -34.426 flat angles C4'-P-C4' energy: -38.585 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -42.373 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: 8 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -497.182909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.182909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.182909 (E_RNA) where: Base-Base interactions energy: -319.282 where: short stacking energy: -147.436 Base-Backbone interact. energy: -0.417 local terms energy: -177.483901 where: bonds (distance) C4'-P energy: -36.014 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -36.849 flat angles P-C4'-P energy: -27.364 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: 8, replica: 7 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -431.083698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.083698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.083698 (E_RNA) where: Base-Base interactions energy: -288.877 where: short stacking energy: -121.257 Base-Backbone interact. energy: 1.042 local terms energy: -143.248235 where: bonds (distance) C4'-P energy: -34.748 bonds (distance) P-C4' energy: -34.731 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -27.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -418.423159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.423159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.423159 (E_RNA) where: Base-Base interactions energy: -287.499 where: short stacking energy: -132.680 Base-Backbone interact. energy: 0.223 local terms energy: -131.147226 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -28.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -244.772837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.772837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.772837 (E_RNA) where: Base-Base interactions energy: -112.719 where: short stacking energy: -73.194 Base-Backbone interact. energy: 3.307 local terms energy: -135.361482 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -46.207 flat angles C4'-P-C4' energy: -36.761 flat angles P-C4'-P energy: -17.167 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: 1, replica: 10 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -672.828596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.828596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.828596 (E_RNA) where: Base-Base interactions energy: -465.517 where: short stacking energy: -195.769 Base-Backbone interact. energy: -0.515 local terms energy: -206.796795 where: bonds (distance) C4'-P energy: -40.985 bonds (distance) P-C4' energy: -35.506 flat angles C4'-P-C4' energy: -42.472 flat angles P-C4'-P energy: -31.450 tors. eta vs tors. theta energy: -56.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -688.319486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.319486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.319486 (E_RNA) where: Base-Base interactions energy: -490.058 where: short stacking energy: -209.197 Base-Backbone interact. energy: 1.966 local terms energy: -200.228029 where: bonds (distance) C4'-P energy: -40.451 bonds (distance) P-C4' energy: -37.625 flat angles C4'-P-C4' energy: -43.265 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -54.993 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: 6 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -675.270096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.270096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.270096 (E_RNA) where: Base-Base interactions energy: -472.269 where: short stacking energy: -175.261 Base-Backbone interact. energy: -0.994 local terms energy: -202.007830 where: bonds (distance) C4'-P energy: -34.691 bonds (distance) P-C4' energy: -40.595 flat angles C4'-P-C4' energy: -44.120 flat angles P-C4'-P energy: -33.256 tors. eta vs tors. theta energy: -49.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -595.591093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.591093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.591093 (E_RNA) where: Base-Base interactions energy: -415.595 where: short stacking energy: -169.352 Base-Backbone interact. energy: 1.359 local terms energy: -181.355139 where: bonds (distance) C4'-P energy: -32.297 bonds (distance) P-C4' energy: -35.978 flat angles C4'-P-C4' energy: -39.954 flat angles P-C4'-P energy: -27.307 tors. eta vs tors. theta energy: -45.819 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: 5, replica: 3 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -568.582916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.582916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.582916 (E_RNA) where: Base-Base interactions energy: -395.190 where: short stacking energy: -167.702 Base-Backbone interact. energy: -1.893 local terms energy: -171.500097 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -34.141 flat angles C4'-P-C4' energy: -38.704 flat angles P-C4'-P energy: -30.433 tors. eta vs tors. theta energy: -46.421 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: 119 Temperature: 1.150000 Total energy: -530.291794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.291794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.291794 (E_RNA) where: Base-Base interactions energy: -367.790 where: short stacking energy: -146.170 Base-Backbone interact. energy: 2.735 local terms energy: -165.236655 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -34.285 flat angles C4'-P-C4' energy: -39.837 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -42.295 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: 8 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -476.675242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.675242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.675242 (E_RNA) where: Base-Base interactions energy: -317.131 where: short stacking energy: -139.681 Base-Backbone interact. energy: -0.758 local terms energy: -158.786533 where: bonds (distance) C4'-P energy: -33.777 bonds (distance) P-C4' energy: -32.275 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -39.850 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: 7 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -420.815891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.815891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.815891 (E_RNA) where: Base-Base interactions energy: -272.656 where: short stacking energy: -120.149 Base-Backbone interact. energy: -0.475 local terms energy: -147.684580 where: bonds (distance) C4'-P energy: -36.439 bonds (distance) P-C4' energy: -34.920 flat angles C4'-P-C4' energy: -22.340 flat angles P-C4'-P energy: -28.195 tors. eta vs tors. theta energy: -25.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -396.517554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.517554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.517554 (E_RNA) where: Base-Base interactions energy: -235.237 where: short stacking energy: -125.981 Base-Backbone interact. energy: -0.283 local terms energy: -160.997418 where: bonds (distance) C4'-P energy: -35.605 bonds (distance) P-C4' energy: -37.323 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -30.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -235.822178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.822178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.822178 (E_RNA) where: Base-Base interactions energy: -121.142 where: short stacking energy: -62.603 Base-Backbone interact. energy: -0.920 local terms energy: -113.760429 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -35.120 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -2.013 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: 9 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -683.498103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.498103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.498103 (E_RNA) where: Base-Base interactions energy: -485.266 where: short stacking energy: -199.238 Base-Backbone interact. energy: -0.420 local terms energy: -197.811770 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -45.179 flat angles C4'-P-C4' energy: -46.172 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -54.766 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: 120 Temperature: 0.950000 Total energy: -672.179597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.179597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.179597 (E_RNA) where: Base-Base interactions energy: -463.845 where: short stacking energy: -198.005 Base-Backbone interact. energy: -0.346 local terms energy: -207.987632 where: bonds (distance) C4'-P energy: -37.218 bonds (distance) P-C4' energy: -42.338 flat angles C4'-P-C4' energy: -41.698 flat angles P-C4'-P energy: -27.518 tors. eta vs tors. theta energy: -59.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -661.620364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.620364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.620364 (E_RNA) where: Base-Base interactions energy: -467.142 where: short stacking energy: -195.695 Base-Backbone interact. energy: -0.709 local terms energy: -193.768965 where: bonds (distance) C4'-P energy: -35.829 bonds (distance) P-C4' energy: -34.106 flat angles C4'-P-C4' energy: -44.916 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -53.101 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: 4, replica: 1 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -618.836192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.836192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.836192 (E_RNA) where: Base-Base interactions energy: -422.428 where: short stacking energy: -176.068 Base-Backbone interact. energy: -1.444 local terms energy: -194.964867 where: bonds (distance) C4'-P energy: -39.584 bonds (distance) P-C4' energy: -34.911 flat angles C4'-P-C4' energy: -41.846 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -54.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -584.185829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.185829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.185829 (E_RNA) where: Base-Base interactions energy: -395.948 where: short stacking energy: -181.431 Base-Backbone interact. energy: -0.196 local terms energy: -188.041155 where: bonds (distance) C4'-P energy: -36.598 bonds (distance) P-C4' energy: -35.775 flat angles C4'-P-C4' energy: -42.204 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -46.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -551.685501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.685501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.685501 (E_RNA) where: Base-Base interactions energy: -371.421 where: short stacking energy: -140.428 Base-Backbone interact. energy: -3.216 local terms energy: -177.048522 where: bonds (distance) C4'-P energy: -37.763 bonds (distance) P-C4' energy: -39.995 flat angles C4'-P-C4' energy: -37.218 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -36.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -469.960458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.960458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.960458 (E_RNA) where: Base-Base interactions energy: -309.100 where: short stacking energy: -132.831 Base-Backbone interact. energy: -1.054 local terms energy: -159.807315 where: bonds (distance) C4'-P energy: -32.724 bonds (distance) P-C4' energy: -37.398 flat angles C4'-P-C4' energy: -37.815 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -29.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -413.208956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.208956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.208956 (E_RNA) where: Base-Base interactions energy: -258.174 where: short stacking energy: -126.000 Base-Backbone interact. energy: 1.273 local terms energy: -156.307847 where: bonds (distance) C4'-P energy: -39.539 bonds (distance) P-C4' energy: -32.538 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -28.097 tors. eta vs tors. theta energy: -24.646 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: 2 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -401.771471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.771471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.771471 (E_RNA) where: Base-Base interactions energy: -261.728 where: short stacking energy: -116.028 Base-Backbone interact. energy: 2.838 local terms energy: -142.881825 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -28.011 tors. eta vs tors. theta energy: -24.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -175.555879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.555879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.555879 (E_RNA) where: Base-Base interactions energy: -53.278 where: short stacking energy: -50.684 Base-Backbone interact. energy: -0.675 local terms energy: -121.602498 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -32.107 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -8.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -685.508415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.508415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.508415 (E_RNA) where: Base-Base interactions energy: -476.533 where: short stacking energy: -200.455 Base-Backbone interact. energy: -0.249 local terms energy: -208.725972 where: bonds (distance) C4'-P energy: -42.232 bonds (distance) P-C4' energy: -41.019 flat angles C4'-P-C4' energy: -39.205 flat angles P-C4'-P energy: -30.408 tors. eta vs tors. theta energy: -55.863 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: 10 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -678.168587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.168587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.168587 (E_RNA) where: Base-Base interactions energy: -474.527 where: short stacking energy: -207.111 Base-Backbone interact. energy: -2.832 local terms energy: -200.809495 where: bonds (distance) C4'-P energy: -33.429 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -48.131 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -62.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -680.046255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.046255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.046255 (E_RNA) where: Base-Base interactions energy: -482.118 where: short stacking energy: -204.833 Base-Backbone interact. energy: 2.184 local terms energy: -200.112605 where: bonds (distance) C4'-P energy: -39.296 bonds (distance) P-C4' energy: -35.073 flat angles C4'-P-C4' energy: -42.968 flat angles P-C4'-P energy: -29.510 tors. eta vs tors. theta energy: -53.266 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: 4, replica: 1 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -610.718646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.718646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.718646 (E_RNA) where: Base-Base interactions energy: -418.259 where: short stacking energy: -177.746 Base-Backbone interact. energy: 0.388 local terms energy: -192.847905 where: bonds (distance) C4'-P energy: -37.122 bonds (distance) P-C4' energy: -37.996 flat angles C4'-P-C4' energy: -40.221 flat angles P-C4'-P energy: -31.120 tors. eta vs tors. theta energy: -46.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -581.771819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.771819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.771819 (E_RNA) where: Base-Base interactions energy: -390.533 where: short stacking energy: -169.750 Base-Backbone interact. energy: -1.617 local terms energy: -189.622275 where: bonds (distance) C4'-P energy: -31.101 bonds (distance) P-C4' energy: -37.697 flat angles C4'-P-C4' energy: -43.243 flat angles P-C4'-P energy: -31.848 tors. eta vs tors. theta energy: -45.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -547.217185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.217185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.217185 (E_RNA) where: Base-Base interactions energy: -366.701 where: short stacking energy: -164.082 Base-Backbone interact. energy: -0.199 local terms energy: -180.317247 where: bonds (distance) C4'-P energy: -35.419 bonds (distance) P-C4' energy: -41.626 flat angles C4'-P-C4' energy: -39.730 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -38.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -442.781639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.781639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.781639 (E_RNA) where: Base-Base interactions energy: -289.136 where: short stacking energy: -132.487 Base-Backbone interact. energy: -0.859 local terms energy: -152.786386 where: bonds (distance) C4'-P energy: -35.477 bonds (distance) P-C4' energy: -32.905 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -27.882 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: 2 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -457.735552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.735552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.735552 (E_RNA) where: Base-Base interactions energy: -289.051 where: short stacking energy: -125.558 Base-Backbone interact. energy: -0.198 local terms energy: -168.486569 where: bonds (distance) C4'-P energy: -30.927 bonds (distance) P-C4' energy: -39.027 flat angles C4'-P-C4' energy: -35.875 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -36.175 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: 7 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -390.079697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.079697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.079697 (E_RNA) where: Base-Base interactions energy: -241.778 where: short stacking energy: -121.270 Base-Backbone interact. energy: -0.340 local terms energy: -147.961063 where: bonds (distance) C4'-P energy: -34.028 bonds (distance) P-C4' energy: -33.890 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -23.261 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: 10, replica: 5 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -168.664564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.664564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.664564 (E_RNA) where: Base-Base interactions energy: -65.677 where: short stacking energy: -63.710 Base-Backbone interact. energy: -0.101 local terms energy: -102.886301 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -32.659 flat angles C4'-P-C4' energy: -35.872 flat angles P-C4'-P energy: -10.110 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: 1, replica: 9 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -697.594080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.594080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.594080 (E_RNA) where: Base-Base interactions energy: -491.814 where: short stacking energy: -196.564 Base-Backbone interact. energy: -2.693 local terms energy: -203.086758 where: bonds (distance) C4'-P energy: -37.241 bonds (distance) P-C4' energy: -39.812 flat angles C4'-P-C4' energy: -40.550 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -58.495 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: 122 Temperature: 0.950000 Total energy: -690.309693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.309693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.309693 (E_RNA) where: Base-Base interactions energy: -468.542 where: short stacking energy: -206.376 Base-Backbone interact. energy: -0.395 local terms energy: -221.372632 where: bonds (distance) C4'-P energy: -40.285 bonds (distance) P-C4' energy: -40.383 flat angles C4'-P-C4' energy: -47.996 flat angles P-C4'-P energy: -31.154 tors. eta vs tors. theta energy: -61.555 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: 6 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -643.131073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.131073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.131073 (E_RNA) where: Base-Base interactions energy: -448.817 where: short stacking energy: -192.054 Base-Backbone interact. energy: 3.596 local terms energy: -197.909178 where: bonds (distance) C4'-P energy: -36.646 bonds (distance) P-C4' energy: -33.171 flat angles C4'-P-C4' energy: -43.948 flat angles P-C4'-P energy: -30.348 tors. eta vs tors. theta energy: -53.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -600.716685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.716685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.716685 (E_RNA) where: Base-Base interactions energy: -411.803 where: short stacking energy: -172.075 Base-Backbone interact. energy: 1.032 local terms energy: -189.945460 where: bonds (distance) C4'-P energy: -42.554 bonds (distance) P-C4' energy: -33.420 flat angles C4'-P-C4' energy: -39.821 flat angles P-C4'-P energy: -28.160 tors. eta vs tors. theta energy: -45.990 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: 3 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -581.844057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.844057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.844057 (E_RNA) where: Base-Base interactions energy: -397.016 where: short stacking energy: -164.958 Base-Backbone interact. energy: -0.440 local terms energy: -184.387892 where: bonds (distance) C4'-P energy: -30.124 bonds (distance) P-C4' energy: -37.997 flat angles C4'-P-C4' energy: -41.156 flat angles P-C4'-P energy: -27.498 tors. eta vs tors. theta energy: -47.612 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: 4 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -556.975727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.975727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.975727 (E_RNA) where: Base-Base interactions energy: -405.161 where: short stacking energy: -145.063 Base-Backbone interact. energy: -0.580 local terms energy: -151.234658 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -35.726 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -37.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -467.365107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.365107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.365107 (E_RNA) where: Base-Base interactions energy: -291.199 where: short stacking energy: -139.955 Base-Backbone interact. energy: -0.273 local terms energy: -175.892545 where: bonds (distance) C4'-P energy: -34.704 bonds (distance) P-C4' energy: -40.810 flat angles C4'-P-C4' energy: -36.771 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -37.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -416.466519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.466519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.466519 (E_RNA) where: Base-Base interactions energy: -264.215 where: short stacking energy: -124.494 Base-Backbone interact. energy: 0.225 local terms energy: -152.475853 where: bonds (distance) C4'-P energy: -37.723 bonds (distance) P-C4' energy: -32.157 flat angles C4'-P-C4' energy: -34.391 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -22.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -397.155835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.155835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.155835 (E_RNA) where: Base-Base interactions energy: -259.323 where: short stacking energy: -117.181 Base-Backbone interact. energy: -2.090 local terms energy: -135.743270 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -39.183 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -23.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -175.962618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.962618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.962618 (E_RNA) where: Base-Base interactions energy: -74.349 where: short stacking energy: -42.833 Base-Backbone interact. energy: -0.465 local terms energy: -101.148889 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -38.088 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: 9.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -706.084352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.084352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.084352 (E_RNA) where: Base-Base interactions energy: -496.970 where: short stacking energy: -215.652 Base-Backbone interact. energy: -0.017 local terms energy: -209.096635 where: bonds (distance) C4'-P energy: -40.267 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -42.939 flat angles P-C4'-P energy: -35.372 tors. eta vs tors. theta energy: -59.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -684.361408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.361408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.361408 (E_RNA) where: Base-Base interactions energy: -477.799 where: short stacking energy: -203.636 Base-Backbone interact. energy: -0.102 local terms energy: -206.460853 where: bonds (distance) C4'-P energy: -38.635 bonds (distance) P-C4' energy: -39.171 flat angles C4'-P-C4' energy: -40.943 flat angles P-C4'-P energy: -29.506 tors. eta vs tors. theta energy: -58.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -652.131781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.131781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.131781 (E_RNA) where: Base-Base interactions energy: -457.174 where: short stacking energy: -198.669 Base-Backbone interact. energy: 0.708 local terms energy: -195.665942 where: bonds (distance) C4'-P energy: -38.583 bonds (distance) P-C4' energy: -35.875 flat angles C4'-P-C4' energy: -40.915 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -55.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -603.898325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.898325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.898325 (E_RNA) where: Base-Base interactions energy: -418.493 where: short stacking energy: -179.001 Base-Backbone interact. energy: -1.453 local terms energy: -183.952374 where: bonds (distance) C4'-P energy: -36.473 bonds (distance) P-C4' energy: -35.920 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -28.427 tors. eta vs tors. theta energy: -51.276 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: 5, replica: 3 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -567.354406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.354406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.354406 (E_RNA) where: Base-Base interactions energy: -372.161 where: short stacking energy: -164.779 Base-Backbone interact. energy: -1.120 local terms energy: -194.073619 where: bonds (distance) C4'-P energy: -36.614 bonds (distance) P-C4' energy: -35.577 flat angles C4'-P-C4' energy: -45.335 flat angles P-C4'-P energy: -29.368 tors. eta vs tors. theta energy: -47.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -559.635090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.635090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.635090 (E_RNA) where: Base-Base interactions energy: -383.683 where: short stacking energy: -152.750 Base-Backbone interact. energy: -1.267 local terms energy: -174.685737 where: bonds (distance) C4'-P energy: -34.700 bonds (distance) P-C4' energy: -38.064 flat angles C4'-P-C4' energy: -45.163 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -37.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -455.490518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.490518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.490518 (E_RNA) where: Base-Base interactions energy: -291.316 where: short stacking energy: -138.098 Base-Backbone interact. energy: 1.032 local terms energy: -165.207400 where: bonds (distance) C4'-P energy: -38.566 bonds (distance) P-C4' energy: -39.811 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -35.184 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: 8 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -496.930178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.930178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.930178 (E_RNA) where: Base-Base interactions energy: -325.331 where: short stacking energy: -134.446 Base-Backbone interact. energy: 1.454 local terms energy: -173.053309 where: bonds (distance) C4'-P energy: -39.126 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -36.409 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -43.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -398.681697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.681697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.681697 (E_RNA) where: Base-Base interactions energy: -249.445 where: short stacking energy: -119.655 Base-Backbone interact. energy: -0.671 local terms energy: -148.565989 where: bonds (distance) C4'-P energy: -32.944 bonds (distance) P-C4' energy: -33.595 flat angles C4'-P-C4' energy: -36.345 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -24.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -172.514737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.514737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.514737 (E_RNA) where: Base-Base interactions energy: -61.865 where: short stacking energy: -41.610 Base-Backbone interact. energy: -0.745 local terms energy: -109.904781 where: bonds (distance) C4'-P energy: -29.081 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: 4.488 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: 1, replica: 10 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -679.238140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.238140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.238140 (E_RNA) where: Base-Base interactions energy: -476.440 where: short stacking energy: -197.012 Base-Backbone interact. energy: -0.541 local terms energy: -202.257542 where: bonds (distance) C4'-P energy: -42.778 bonds (distance) P-C4' energy: -38.305 flat angles C4'-P-C4' energy: -42.073 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -51.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -664.522944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.522944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.522944 (E_RNA) where: Base-Base interactions energy: -465.732 where: short stacking energy: -193.107 Base-Backbone interact. energy: -0.997 local terms energy: -197.794006 where: bonds (distance) C4'-P energy: -37.585 bonds (distance) P-C4' energy: -38.315 flat angles C4'-P-C4' energy: -39.069 flat angles P-C4'-P energy: -29.859 tors. eta vs tors. theta energy: -52.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -644.466700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.466700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.466700 (E_RNA) where: Base-Base interactions energy: -453.414 where: short stacking energy: -195.857 Base-Backbone interact. energy: -0.320 local terms energy: -190.733181 where: bonds (distance) C4'-P energy: -31.695 bonds (distance) P-C4' energy: -41.112 flat angles C4'-P-C4' energy: -39.840 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -53.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -596.936897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.936897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.936897 (E_RNA) where: Base-Base interactions energy: -414.162 where: short stacking energy: -177.967 Base-Backbone interact. energy: -0.253 local terms energy: -182.521168 where: bonds (distance) C4'-P energy: -40.313 bonds (distance) P-C4' energy: -37.445 flat angles C4'-P-C4' energy: -40.960 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -40.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -586.512093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.512093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.512093 (E_RNA) where: Base-Base interactions energy: -391.724 where: short stacking energy: -174.502 Base-Backbone interact. energy: -1.963 local terms energy: -192.825961 where: bonds (distance) C4'-P energy: -37.085 bonds (distance) P-C4' energy: -40.338 flat angles C4'-P-C4' energy: -39.462 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -50.786 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: 4 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -547.690313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.690313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.690313 (E_RNA) where: Base-Base interactions energy: -385.088 where: short stacking energy: -165.924 Base-Backbone interact. energy: 0.840 local terms energy: -163.441860 where: bonds (distance) C4'-P energy: -30.394 bonds (distance) P-C4' energy: -38.709 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -38.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -493.422298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.422298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.422298 (E_RNA) where: Base-Base interactions energy: -324.088 where: short stacking energy: -148.621 Base-Backbone interact. energy: -1.110 local terms energy: -168.225072 where: bonds (distance) C4'-P energy: -35.596 bonds (distance) P-C4' energy: -41.172 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -34.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -443.170438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.170438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.170438 (E_RNA) where: Base-Base interactions energy: -290.614 where: short stacking energy: -138.270 Base-Backbone interact. energy: -0.250 local terms energy: -152.306964 where: bonds (distance) C4'-P energy: -35.733 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -36.699 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -28.777 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: 9, replica: 7 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -389.918264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.918264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.918264 (E_RNA) where: Base-Base interactions energy: -248.516 where: short stacking energy: -116.016 Base-Backbone interact. energy: -0.746 local terms energy: -140.656224 where: bonds (distance) C4'-P energy: -31.893 bonds (distance) P-C4' energy: -38.020 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -22.414 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: 10, replica: 5 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -211.311430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.311430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.311430 (E_RNA) where: Base-Base interactions energy: -88.634 where: short stacking energy: -56.746 Base-Backbone interact. energy: -1.348 local terms energy: -121.328961 where: bonds (distance) C4'-P energy: -29.321 bonds (distance) P-C4' energy: -31.553 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -8.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -684.929867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.929867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.929867 (E_RNA) where: Base-Base interactions energy: -477.419 where: short stacking energy: -201.094 Base-Backbone interact. energy: -0.326 local terms energy: -207.184397 where: bonds (distance) C4'-P energy: -36.325 bonds (distance) P-C4' energy: -40.097 flat angles C4'-P-C4' energy: -39.974 flat angles P-C4'-P energy: -31.670 tors. eta vs tors. theta energy: -59.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -674.695922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.695922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.695922 (E_RNA) where: Base-Base interactions energy: -480.774 where: short stacking energy: -196.145 Base-Backbone interact. energy: 2.220 local terms energy: -196.142584 where: bonds (distance) C4'-P energy: -37.055 bonds (distance) P-C4' energy: -40.951 flat angles C4'-P-C4' energy: -37.171 flat angles P-C4'-P energy: -29.974 tors. eta vs tors. theta energy: -50.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -645.074344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.074344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.074344 (E_RNA) where: Base-Base interactions energy: -444.919 where: short stacking energy: -196.773 Base-Backbone interact. energy: -0.748 local terms energy: -199.407442 where: bonds (distance) C4'-P energy: -34.838 bonds (distance) P-C4' energy: -39.740 flat angles C4'-P-C4' energy: -43.566 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -55.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -614.598417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.598417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.598417 (E_RNA) where: Base-Base interactions energy: -425.688 where: short stacking energy: -185.407 Base-Backbone interact. energy: -0.144 local terms energy: -188.766857 where: bonds (distance) C4'-P energy: -34.899 bonds (distance) P-C4' energy: -34.748 flat angles C4'-P-C4' energy: -39.607 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -53.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -577.314247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.314247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.314247 (E_RNA) where: Base-Base interactions energy: -404.919 where: short stacking energy: -169.213 Base-Backbone interact. energy: -0.296 local terms energy: -172.099265 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -32.126 flat angles C4'-P-C4' energy: -42.917 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -543.948742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.948742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.948742 (E_RNA) where: Base-Base interactions energy: -392.179 where: short stacking energy: -156.841 Base-Backbone interact. energy: 5.021 local terms energy: -156.790339 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -39.612 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -41.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -525.133258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.133258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.133258 (E_RNA) where: Base-Base interactions energy: -352.644 where: short stacking energy: -156.150 Base-Backbone interact. energy: -0.819 local terms energy: -171.670560 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -35.226 flat angles C4'-P-C4' energy: -39.261 flat angles P-C4'-P energy: -31.898 tors. eta vs tors. theta energy: -38.566 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: 2 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -521.109652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.109652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.109652 (E_RNA) where: Base-Base interactions energy: -343.689 where: short stacking energy: -158.680 Base-Backbone interact. energy: -0.094 local terms energy: -177.326578 where: bonds (distance) C4'-P energy: -33.595 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -40.243 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -47.285 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: 7 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -354.398301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.398301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.398301 (E_RNA) where: Base-Base interactions energy: -228.777 where: short stacking energy: -112.465 Base-Backbone interact. energy: -0.568 local terms energy: -125.053138 where: bonds (distance) C4'-P energy: -35.955 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -21.323 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: 5 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -199.057139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.057139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.057139 (E_RNA) where: Base-Base interactions energy: -90.933 where: short stacking energy: -65.280 Base-Backbone interact. energy: -0.057 local terms energy: -108.067340 where: bonds (distance) C4'-P energy: -31.674 bonds (distance) P-C4' energy: -34.573 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -8.598 tors. eta vs tors. theta energy: -3.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -678.388050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.388050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.388050 (E_RNA) where: Base-Base interactions energy: -473.705 where: short stacking energy: -197.698 Base-Backbone interact. energy: -0.039 local terms energy: -204.643239 where: bonds (distance) C4'-P energy: -34.545 bonds (distance) P-C4' energy: -44.533 flat angles C4'-P-C4' energy: -42.945 flat angles P-C4'-P energy: -29.961 tors. eta vs tors. theta energy: -52.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -689.432592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.432592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.432592 (E_RNA) where: Base-Base interactions energy: -476.626 where: short stacking energy: -197.720 Base-Backbone interact. energy: -0.334 local terms energy: -212.473282 where: bonds (distance) C4'-P energy: -39.743 bonds (distance) P-C4' energy: -40.315 flat angles C4'-P-C4' energy: -46.305 flat angles P-C4'-P energy: -34.362 tors. eta vs tors. theta energy: -51.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -639.105286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.105286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.105286 (E_RNA) where: Base-Base interactions energy: -441.364 where: short stacking energy: -182.899 Base-Backbone interact. energy: -0.351 local terms energy: -197.390936 where: bonds (distance) C4'-P energy: -37.342 bonds (distance) P-C4' energy: -37.680 flat angles C4'-P-C4' energy: -42.685 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -56.990 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: 1 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -624.521459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.521459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.521459 (E_RNA) where: Base-Base interactions energy: -426.952 where: short stacking energy: -181.398 Base-Backbone interact. energy: 0.009 local terms energy: -197.578370 where: bonds (distance) C4'-P energy: -40.179 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -43.184 flat angles P-C4'-P energy: -33.033 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -584.606017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.606017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.606017 (E_RNA) where: Base-Base interactions energy: -399.602 where: short stacking energy: -170.647 Base-Backbone interact. energy: -1.260 local terms energy: -183.744263 where: bonds (distance) C4'-P energy: -40.389 bonds (distance) P-C4' energy: -35.678 flat angles C4'-P-C4' energy: -36.467 flat angles P-C4'-P energy: -28.194 tors. eta vs tors. theta energy: -43.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -534.871509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.871509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.871509 (E_RNA) where: Base-Base interactions energy: -366.983 where: short stacking energy: -131.220 Base-Backbone interact. energy: -0.761 local terms energy: -167.127754 where: bonds (distance) C4'-P energy: -30.921 bonds (distance) P-C4' energy: -34.335 flat angles C4'-P-C4' energy: -35.298 flat angles P-C4'-P energy: -30.434 tors. eta vs tors. theta energy: -36.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -509.257865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.257865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.257865 (E_RNA) where: Base-Base interactions energy: -332.645 where: short stacking energy: -151.861 Base-Backbone interact. energy: 0.959 local terms energy: -177.572499 where: bonds (distance) C4'-P energy: -37.263 bonds (distance) P-C4' energy: -34.784 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -29.218 tors. eta vs tors. theta energy: -42.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -478.822509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.822509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.822509 (E_RNA) where: Base-Base interactions energy: -325.920 where: short stacking energy: -139.089 Base-Backbone interact. energy: 0.046 local terms energy: -152.948765 where: bonds (distance) C4'-P energy: -31.198 bonds (distance) P-C4' energy: -33.325 flat angles C4'-P-C4' energy: -36.099 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -33.566 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: 7 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -400.464223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.464223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.464223 (E_RNA) where: Base-Base interactions energy: -251.192 where: short stacking energy: -114.326 Base-Backbone interact. energy: -0.660 local terms energy: -148.612897 where: bonds (distance) C4'-P energy: -36.147 bonds (distance) P-C4' energy: -37.000 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -24.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -195.017073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.017073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.017073 (E_RNA) where: Base-Base interactions energy: -74.130 where: short stacking energy: -69.420 Base-Backbone interact. energy: 2.242 local terms energy: -123.129691 where: bonds (distance) C4'-P energy: -35.355 bonds (distance) P-C4' energy: -33.471 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -9.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -689.196094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.196094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.196094 (E_RNA) where: Base-Base interactions energy: -489.314 where: short stacking energy: -207.381 Base-Backbone interact. energy: -0.754 local terms energy: -199.128272 where: bonds (distance) C4'-P energy: -39.508 bonds (distance) P-C4' energy: -35.724 flat angles C4'-P-C4' energy: -39.987 flat angles P-C4'-P energy: -30.221 tors. eta vs tors. theta energy: -53.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -658.230729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.230729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.230729 (E_RNA) where: Base-Base interactions energy: -450.139 where: short stacking energy: -186.764 Base-Backbone interact. energy: -1.436 local terms energy: -206.655190 where: bonds (distance) C4'-P energy: -38.610 bonds (distance) P-C4' energy: -40.593 flat angles C4'-P-C4' energy: -44.227 flat angles P-C4'-P energy: -29.919 tors. eta vs tors. theta energy: -53.306 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: 3, replica: 10 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -656.424586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.424586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.424586 (E_RNA) where: Base-Base interactions energy: -449.606 where: short stacking energy: -191.687 Base-Backbone interact. energy: -0.612 local terms energy: -206.206979 where: bonds (distance) C4'-P energy: -38.113 bonds (distance) P-C4' energy: -38.513 flat angles C4'-P-C4' energy: -40.591 flat angles P-C4'-P energy: -32.996 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: 4, replica: 1 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -625.928098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.928098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.928098 (E_RNA) where: Base-Base interactions energy: -429.615 where: short stacking energy: -185.120 Base-Backbone interact. energy: 0.535 local terms energy: -196.847965 where: bonds (distance) C4'-P energy: -39.056 bonds (distance) P-C4' energy: -35.084 flat angles C4'-P-C4' energy: -42.855 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -57.891 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: 3 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -571.964931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.964931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.964931 (E_RNA) where: Base-Base interactions energy: -388.363 where: short stacking energy: -157.034 Base-Backbone interact. energy: -1.309 local terms energy: -182.292980 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -38.613 flat angles C4'-P-C4' energy: -39.071 flat angles P-C4'-P energy: -28.543 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: 6, replica: 2 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -516.959009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.959009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.959009 (E_RNA) where: Base-Base interactions energy: -338.322 where: short stacking energy: -156.052 Base-Backbone interact. energy: 0.639 local terms energy: -179.276285 where: bonds (distance) C4'-P energy: -33.633 bonds (distance) P-C4' energy: -40.835 flat angles C4'-P-C4' energy: -35.200 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -46.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -506.845226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.845226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.845226 (E_RNA) where: Base-Base interactions energy: -342.883 where: short stacking energy: -141.462 Base-Backbone interact. energy: -0.123 local terms energy: -163.839354 where: bonds (distance) C4'-P energy: -35.726 bonds (distance) P-C4' energy: -32.154 flat angles C4'-P-C4' energy: -37.524 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -34.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -493.780101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.780101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.780101 (E_RNA) where: Base-Base interactions energy: -326.842 where: short stacking energy: -148.594 Base-Backbone interact. energy: -0.170 local terms energy: -166.768361 where: bonds (distance) C4'-P energy: -31.789 bonds (distance) P-C4' energy: -33.807 flat angles C4'-P-C4' energy: -36.002 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -40.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -421.955520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.955520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.955520 (E_RNA) where: Base-Base interactions energy: -258.311 where: short stacking energy: -121.011 Base-Backbone interact. energy: -0.933 local terms energy: -162.711059 where: bonds (distance) C4'-P energy: -39.536 bonds (distance) P-C4' energy: -42.405 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -23.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -198.876615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.876615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.876615 (E_RNA) where: Base-Base interactions energy: -88.192 where: short stacking energy: -63.755 Base-Backbone interact. energy: 0.389 local terms energy: -111.073801 where: bonds (distance) C4'-P energy: -32.685 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -3.117 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: 1, replica: 6 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -686.159124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.159124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.159124 (E_RNA) where: Base-Base interactions energy: -487.165 where: short stacking energy: -193.137 Base-Backbone interact. energy: -1.236 local terms energy: -197.757737 where: bonds (distance) C4'-P energy: -38.777 bonds (distance) P-C4' energy: -42.734 flat angles C4'-P-C4' energy: -39.946 flat angles P-C4'-P energy: -30.919 tors. eta vs tors. theta energy: -45.382 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: 2, replica: 9 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -677.676073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.676073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.676073 (E_RNA) where: Base-Base interactions energy: -464.544 where: short stacking energy: -190.200 Base-Backbone interact. energy: -0.540 local terms energy: -212.591372 where: bonds (distance) C4'-P energy: -35.883 bonds (distance) P-C4' energy: -46.359 flat angles C4'-P-C4' energy: -47.342 flat angles P-C4'-P energy: -30.679 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: 3, replica: 1 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -630.362519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.362519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.362519 (E_RNA) where: Base-Base interactions energy: -427.833 where: short stacking energy: -185.877 Base-Backbone interact. energy: -1.133 local terms energy: -201.396738 where: bonds (distance) C4'-P energy: -36.570 bonds (distance) P-C4' energy: -46.410 flat angles C4'-P-C4' energy: -38.620 flat angles P-C4'-P energy: -29.507 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: 4, replica: 10 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -651.751236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.751236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.751236 (E_RNA) where: Base-Base interactions energy: -449.524 where: short stacking energy: -188.362 Base-Backbone interact. energy: -1.129 local terms energy: -201.098458 where: bonds (distance) C4'-P energy: -37.165 bonds (distance) P-C4' energy: -41.613 flat angles C4'-P-C4' energy: -39.544 flat angles P-C4'-P energy: -30.440 tors. eta vs tors. theta energy: -52.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -576.882428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.882428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.882428 (E_RNA) where: Base-Base interactions energy: -397.501 where: short stacking energy: -169.639 Base-Backbone interact. energy: -0.271 local terms energy: -179.111009 where: bonds (distance) C4'-P energy: -34.251 bonds (distance) P-C4' energy: -36.301 flat angles C4'-P-C4' energy: -40.852 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -44.879 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: 2 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -528.418807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.418807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.418807 (E_RNA) where: Base-Base interactions energy: -349.484 where: short stacking energy: -154.940 Base-Backbone interact. energy: -0.340 local terms energy: -178.594448 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -39.390 flat angles C4'-P-C4' energy: -38.524 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -46.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -521.410586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.410586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.410586 (E_RNA) where: Base-Base interactions energy: -364.967 where: short stacking energy: -145.723 Base-Backbone interact. energy: -0.812 local terms energy: -155.631497 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -31.343 flat angles C4'-P-C4' energy: -42.020 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -36.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -492.640407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.640407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.640407 (E_RNA) where: Base-Base interactions energy: -332.932 where: short stacking energy: -127.487 Base-Backbone interact. energy: -0.130 local terms energy: -159.579250 where: bonds (distance) C4'-P energy: -35.845 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -37.034 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -32.332 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: 7 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -447.099810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.099810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.099810 (E_RNA) where: Base-Base interactions energy: -283.481 where: short stacking energy: -120.428 Base-Backbone interact. energy: -0.481 local terms energy: -163.138062 where: bonds (distance) C4'-P energy: -31.549 bonds (distance) P-C4' energy: -33.610 flat angles C4'-P-C4' energy: -39.308 flat angles P-C4'-P energy: -30.100 tors. eta vs tors. theta energy: -28.570 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: 5 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -174.318225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.318225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.318225 (E_RNA) where: Base-Base interactions energy: -69.350 where: short stacking energy: -57.295 Base-Backbone interact. energy: 0.124 local terms energy: -105.093144 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -35.969 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: 0.580 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: 1, replica: 6 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -684.210135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.210135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.210135 (E_RNA) where: Base-Base interactions energy: -479.874 where: short stacking energy: -196.086 Base-Backbone interact. energy: -1.456 local terms energy: -202.880869 where: bonds (distance) C4'-P energy: -41.795 bonds (distance) P-C4' energy: -40.364 flat angles C4'-P-C4' energy: -43.144 flat angles P-C4'-P energy: -28.243 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -670.605227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.605227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.605227 (E_RNA) where: Base-Base interactions energy: -462.606 where: short stacking energy: -189.170 Base-Backbone interact. energy: -0.647 local terms energy: -207.352169 where: bonds (distance) C4'-P energy: -39.500 bonds (distance) P-C4' energy: -34.334 flat angles C4'-P-C4' energy: -44.896 flat angles P-C4'-P energy: -34.993 tors. eta vs tors. theta energy: -53.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -630.244853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.244853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.244853 (E_RNA) where: Base-Base interactions energy: -434.991 where: short stacking energy: -184.059 Base-Backbone interact. energy: -0.885 local terms energy: -194.369437 where: bonds (distance) C4'-P energy: -34.667 bonds (distance) P-C4' energy: -38.538 flat angles C4'-P-C4' energy: -43.062 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -52.856 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: 3 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -583.803270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.803270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.803270 (E_RNA) where: Base-Base interactions energy: -410.419 where: short stacking energy: -163.889 Base-Backbone interact. energy: 5.265 local terms energy: -178.649630 where: bonds (distance) C4'-P energy: -32.933 bonds (distance) P-C4' energy: -36.342 flat angles C4'-P-C4' energy: -42.253 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -43.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -635.533064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.533064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.533064 (E_RNA) where: Base-Base interactions energy: -439.302 where: short stacking energy: -184.051 Base-Backbone interact. energy: -0.162 local terms energy: -196.069055 where: bonds (distance) C4'-P energy: -36.138 bonds (distance) P-C4' energy: -36.371 flat angles C4'-P-C4' energy: -40.422 flat angles P-C4'-P energy: -32.437 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: 6, replica: 4 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -523.615451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.615451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.615451 (E_RNA) where: Base-Base interactions energy: -368.805 where: short stacking energy: -157.248 Base-Backbone interact. energy: -1.057 local terms energy: -153.752859 where: bonds (distance) C4'-P energy: -33.441 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -34.622 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -33.010 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: 2 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -520.210309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.210309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.210309 (E_RNA) where: Base-Base interactions energy: -342.749 where: short stacking energy: -162.301 Base-Backbone interact. energy: -0.222 local terms energy: -177.239397 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -37.966 flat angles C4'-P-C4' energy: -36.790 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -47.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -462.702886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.702886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.702886 (E_RNA) where: Base-Base interactions energy: -312.868 where: short stacking energy: -125.543 Base-Backbone interact. energy: -1.067 local terms energy: -148.767260 where: bonds (distance) C4'-P energy: -28.621 bonds (distance) P-C4' energy: -40.007 flat angles C4'-P-C4' energy: -38.046 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -29.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -507.502427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.502427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.502427 (E_RNA) where: Base-Base interactions energy: -356.476 where: short stacking energy: -147.736 Base-Backbone interact. energy: 0.769 local terms energy: -151.795073 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -34.996 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -39.630 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: 5 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -190.826645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.826645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.826645 (E_RNA) where: Base-Base interactions energy: -89.052 where: short stacking energy: -48.829 Base-Backbone interact. energy: 2.933 local terms energy: -104.707776 where: bonds (distance) C4'-P energy: -31.836 bonds (distance) P-C4' energy: -38.562 flat angles C4'-P-C4' energy: -20.309 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: 3.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -699.847970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.847970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.847970 (E_RNA) where: Base-Base interactions energy: -491.856 where: short stacking energy: -201.741 Base-Backbone interact. energy: -0.838 local terms energy: -207.153385 where: bonds (distance) C4'-P energy: -37.085 bonds (distance) P-C4' energy: -42.659 flat angles C4'-P-C4' energy: -46.642 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -54.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -676.501344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.501344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.501344 (E_RNA) where: Base-Base interactions energy: -471.113 where: short stacking energy: -195.847 Base-Backbone interact. energy: 0.577 local terms energy: -205.965573 where: bonds (distance) C4'-P energy: -39.571 bonds (distance) P-C4' energy: -38.849 flat angles C4'-P-C4' energy: -49.089 flat angles P-C4'-P energy: -26.896 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: 3, replica: 1 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -629.412410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.412410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.412410 (E_RNA) where: Base-Base interactions energy: -433.138 where: short stacking energy: -187.351 Base-Backbone interact. energy: -0.320 local terms energy: -195.954162 where: bonds (distance) C4'-P energy: -34.727 bonds (distance) P-C4' energy: -44.469 flat angles C4'-P-C4' energy: -40.995 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -53.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -608.977696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.977696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.977696 (E_RNA) where: Base-Base interactions energy: -426.094 where: short stacking energy: -183.718 Base-Backbone interact. energy: -0.269 local terms energy: -182.615639 where: bonds (distance) C4'-P energy: -35.533 bonds (distance) P-C4' energy: -38.518 flat angles C4'-P-C4' energy: -35.218 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -47.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -569.666904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.666904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.666904 (E_RNA) where: Base-Base interactions energy: -395.605 where: short stacking energy: -176.177 Base-Backbone interact. energy: -1.223 local terms energy: -172.838957 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -44.248 flat angles C4'-P-C4' energy: -36.204 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -44.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -618.127132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.127132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.127132 (E_RNA) where: Base-Base interactions energy: -429.290 where: short stacking energy: -176.685 Base-Backbone interact. energy: -0.188 local terms energy: -188.649123 where: bonds (distance) C4'-P energy: -36.694 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -43.165 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -52.524 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: 130 Temperature: 1.200000 Total energy: -512.039926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.039926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.039926 (E_RNA) where: Base-Base interactions energy: -340.028 where: short stacking energy: -151.325 Base-Backbone interact. energy: -0.221 local terms energy: -171.790093 where: bonds (distance) C4'-P energy: -35.401 bonds (distance) P-C4' energy: -32.852 flat angles C4'-P-C4' energy: -37.301 flat angles P-C4'-P energy: -23.993 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: 8, replica: 7 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -522.130483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.130483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.130483 (E_RNA) where: Base-Base interactions energy: -351.240 where: short stacking energy: -157.076 Base-Backbone interact. energy: -0.703 local terms energy: -170.186970 where: bonds (distance) C4'-P energy: -41.248 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -42.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -468.599808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.599808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.599808 (E_RNA) where: Base-Base interactions energy: -317.918 where: short stacking energy: -129.473 Base-Backbone interact. energy: -0.046 local terms energy: -150.635512 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -38.892 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -28.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -184.442374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.442374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.442374 (E_RNA) where: Base-Base interactions energy: -73.316 where: short stacking energy: -41.105 Base-Backbone interact. energy: 0.621 local terms energy: -111.747422 where: bonds (distance) C4'-P energy: -36.256 bonds (distance) P-C4' energy: -38.000 flat angles C4'-P-C4' energy: -20.521 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: 3.811 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: 6 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -684.788542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.788542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.788542 (E_RNA) where: Base-Base interactions energy: -478.321 where: short stacking energy: -197.540 Base-Backbone interact. energy: -0.718 local terms energy: -205.750267 where: bonds (distance) C4'-P energy: -39.717 bonds (distance) P-C4' energy: -39.660 flat angles C4'-P-C4' energy: -42.591 flat angles P-C4'-P energy: -30.678 tors. eta vs tors. theta energy: -53.104 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: 9 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -665.040976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.040976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.040976 (E_RNA) where: Base-Base interactions energy: -465.102 where: short stacking energy: -201.211 Base-Backbone interact. energy: -1.528 local terms energy: -198.410568 where: bonds (distance) C4'-P energy: -35.143 bonds (distance) P-C4' energy: -33.090 flat angles C4'-P-C4' energy: -45.091 flat angles P-C4'-P energy: -28.431 tors. eta vs tors. theta energy: -56.655 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: 131 Temperature: 1.000000 Total energy: -628.326451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.326451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.326451 (E_RNA) where: Base-Base interactions energy: -425.018 where: short stacking energy: -176.457 Base-Backbone interact. energy: -0.836 local terms energy: -202.472173 where: bonds (distance) C4'-P energy: -40.809 bonds (distance) P-C4' energy: -39.518 flat angles C4'-P-C4' energy: -47.175 flat angles P-C4'-P energy: -29.782 tors. eta vs tors. theta energy: -45.188 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: 4, replica: 3 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -606.814302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.814302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.814302 (E_RNA) where: Base-Base interactions energy: -417.529 where: short stacking energy: -168.264 Base-Backbone interact. energy: 1.910 local terms energy: -191.196137 where: bonds (distance) C4'-P energy: -35.829 bonds (distance) P-C4' energy: -40.591 flat angles C4'-P-C4' energy: -41.855 flat angles P-C4'-P energy: -28.092 tors. eta vs tors. theta energy: -44.830 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: 131 Temperature: 1.100000 Total energy: -602.221923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.221923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.221923 (E_RNA) where: Base-Base interactions energy: -414.975 where: short stacking energy: -183.483 Base-Backbone interact. energy: -0.578 local terms energy: -186.668288 where: bonds (distance) C4'-P energy: -32.685 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -42.714 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -52.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -625.775003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.775003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.775003 (E_RNA) where: Base-Base interactions energy: -433.648 where: short stacking energy: -183.573 Base-Backbone interact. energy: 0.237 local terms energy: -192.364073 where: bonds (distance) C4'-P energy: -34.834 bonds (distance) P-C4' energy: -33.999 flat angles C4'-P-C4' energy: -42.405 flat angles P-C4'-P energy: -30.226 tors. eta vs tors. theta energy: -50.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -501.377137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.377137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.377137 (E_RNA) where: Base-Base interactions energy: -334.358 where: short stacking energy: -167.635 Base-Backbone interact. energy: 1.200 local terms energy: -168.219262 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -34.973 flat angles C4'-P-C4' energy: -37.855 flat angles P-C4'-P energy: -22.125 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: 8, replica: 7 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -532.954294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.954294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.954294 (E_RNA) where: Base-Base interactions energy: -367.330 where: short stacking energy: -149.003 Base-Backbone interact. energy: -0.473 local terms energy: -165.151243 where: bonds (distance) C4'-P energy: -38.858 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -40.457 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: 8 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -426.586311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.586311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.586311 (E_RNA) where: Base-Base interactions energy: -288.084 where: short stacking energy: -111.643 Base-Backbone interact. energy: -0.969 local terms energy: -137.533254 where: bonds (distance) C4'-P energy: -33.740 bonds (distance) P-C4' energy: -35.869 flat angles C4'-P-C4' energy: -35.181 flat angles P-C4'-P energy: -12.430 tors. eta vs tors. theta energy: -20.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -179.311479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.311479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.311479 (E_RNA) where: Base-Base interactions energy: -63.509 where: short stacking energy: -55.079 Base-Backbone interact. energy: -0.217 local terms energy: -115.585731 where: bonds (distance) C4'-P energy: -38.112 bonds (distance) P-C4' energy: -34.402 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -1.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -694.413929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.413929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.413929 (E_RNA) where: Base-Base interactions energy: -482.865 where: short stacking energy: -203.987 Base-Backbone interact. energy: -0.442 local terms energy: -211.107061 where: bonds (distance) C4'-P energy: -41.939 bonds (distance) P-C4' energy: -35.800 flat angles C4'-P-C4' energy: -46.545 flat angles P-C4'-P energy: -28.778 tors. eta vs tors. theta energy: -58.045 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: 2, replica: 9 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -658.637333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.637333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.637333 (E_RNA) where: Base-Base interactions energy: -455.665 where: short stacking energy: -198.579 Base-Backbone interact. energy: -1.090 local terms energy: -201.882388 where: bonds (distance) C4'-P energy: -37.596 bonds (distance) P-C4' energy: -37.636 flat angles C4'-P-C4' energy: -41.885 flat angles P-C4'-P energy: -29.673 tors. eta vs tors. theta energy: -55.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -603.335670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.335670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.335670 (E_RNA) where: Base-Base interactions energy: -419.641 where: short stacking energy: -182.922 Base-Backbone interact. energy: -0.532 local terms energy: -183.162339 where: bonds (distance) C4'-P energy: -32.571 bonds (distance) P-C4' energy: -39.554 flat angles C4'-P-C4' energy: -41.950 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -45.011 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: 4, replica: 3 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -592.497675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.497675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.497675 (E_RNA) where: Base-Base interactions energy: -408.601 where: short stacking energy: -170.705 Base-Backbone interact. energy: -1.914 local terms energy: -181.982167 where: bonds (distance) C4'-P energy: -36.173 bonds (distance) P-C4' energy: -38.384 flat angles C4'-P-C4' energy: -34.952 flat angles P-C4'-P energy: -28.933 tors. eta vs tors. theta energy: -43.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -613.415487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.415487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.415487 (E_RNA) where: Base-Base interactions energy: -417.981 where: short stacking energy: -162.758 Base-Backbone interact. energy: -0.517 local terms energy: -194.917991 where: bonds (distance) C4'-P energy: -34.489 bonds (distance) P-C4' energy: -37.912 flat angles C4'-P-C4' energy: -43.956 flat angles P-C4'-P energy: -28.437 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -585.541006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.541006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.541006 (E_RNA) where: Base-Base interactions energy: -408.497 where: short stacking energy: -176.636 Base-Backbone interact. energy: 0.255 local terms energy: -177.299075 where: bonds (distance) C4'-P energy: -38.419 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -42.038 flat angles P-C4'-P energy: -29.250 tors. eta vs tors. theta energy: -41.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -554.712963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.712963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.712963 (E_RNA) where: Base-Base interactions energy: -379.292 where: short stacking energy: -162.797 Base-Backbone interact. energy: -1.024 local terms energy: -174.396916 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -38.329 flat angles C4'-P-C4' energy: -37.772 flat angles P-C4'-P energy: -28.593 tors. eta vs tors. theta energy: -44.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -463.737100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.737100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.737100 (E_RNA) where: Base-Base interactions energy: -308.898 where: short stacking energy: -145.631 Base-Backbone interact. energy: -0.534 local terms energy: -154.305070 where: bonds (distance) C4'-P energy: -37.720 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -38.345 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -36.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -435.219255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.219255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.219255 (E_RNA) where: Base-Base interactions energy: -286.694 where: short stacking energy: -126.213 Base-Backbone interact. energy: -0.131 local terms energy: -148.394423 where: bonds (distance) C4'-P energy: -36.725 bonds (distance) P-C4' energy: -37.127 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -28.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -176.401087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.401087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.401087 (E_RNA) where: Base-Base interactions energy: -67.578 where: short stacking energy: -48.651 Base-Backbone interact. energy: -1.695 local terms energy: -107.128714 where: bonds (distance) C4'-P energy: -33.845 bonds (distance) P-C4' energy: -35.991 flat angles C4'-P-C4' energy: -23.856 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: 2.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -691.249249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.249249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.249249 (E_RNA) where: Base-Base interactions energy: -486.013 where: short stacking energy: -207.558 Base-Backbone interact. energy: 0.476 local terms energy: -205.712238 where: bonds (distance) C4'-P energy: -36.686 bonds (distance) P-C4' energy: -31.543 flat angles C4'-P-C4' energy: -46.020 flat angles P-C4'-P energy: -34.658 tors. eta vs tors. theta energy: -56.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -662.671344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.671344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.671344 (E_RNA) where: Base-Base interactions energy: -466.916 where: short stacking energy: -201.301 Base-Backbone interact. energy: -0.069 local terms energy: -195.685531 where: bonds (distance) C4'-P energy: -40.579 bonds (distance) P-C4' energy: -36.017 flat angles C4'-P-C4' energy: -40.113 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -52.724 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: 1 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -609.167886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.167886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.167886 (E_RNA) where: Base-Base interactions energy: -424.886 where: short stacking energy: -184.468 Base-Backbone interact. energy: -0.929 local terms energy: -183.352870 where: bonds (distance) C4'-P energy: -37.900 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -44.249 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -47.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -619.643027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.643027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.643027 (E_RNA) where: Base-Base interactions energy: -426.083 where: short stacking energy: -171.716 Base-Backbone interact. energy: -0.934 local terms energy: -192.625589 where: bonds (distance) C4'-P energy: -34.239 bonds (distance) P-C4' energy: -42.786 flat angles C4'-P-C4' energy: -39.836 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -574.448579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.448579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.448579 (E_RNA) where: Base-Base interactions energy: -397.700 where: short stacking energy: -168.009 Base-Backbone interact. energy: -1.131 local terms energy: -175.617038 where: bonds (distance) C4'-P energy: -39.548 bonds (distance) P-C4' energy: -37.852 flat angles C4'-P-C4' energy: -35.701 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -42.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -580.017922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.017922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.017922 (E_RNA) where: Base-Base interactions energy: -391.512 where: short stacking energy: -170.400 Base-Backbone interact. energy: -0.840 local terms energy: -187.665637 where: bonds (distance) C4'-P energy: -35.297 bonds (distance) P-C4' energy: -39.173 flat angles C4'-P-C4' energy: -42.977 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -45.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -555.375640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.375640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.375640 (E_RNA) where: Base-Base interactions energy: -393.998 where: short stacking energy: -163.637 Base-Backbone interact. energy: -0.643 local terms energy: -160.733911 where: bonds (distance) C4'-P energy: -40.165 bonds (distance) P-C4' energy: -32.639 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -35.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -450.428870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.428870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.428870 (E_RNA) where: Base-Base interactions energy: -291.038 where: short stacking energy: -136.596 Base-Backbone interact. energy: -1.394 local terms energy: -157.996766 where: bonds (distance) C4'-P energy: -34.480 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -39.628 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -35.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -431.755189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.755189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.755189 (E_RNA) where: Base-Base interactions energy: -263.702 where: short stacking energy: -130.333 Base-Backbone interact. energy: -0.365 local terms energy: -167.688430 where: bonds (distance) C4'-P energy: -30.208 bonds (distance) P-C4' energy: -36.674 flat angles C4'-P-C4' energy: -43.230 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -32.492 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: 5 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -176.270399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.270399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.270399 (E_RNA) where: Base-Base interactions energy: -64.961 where: short stacking energy: -60.435 Base-Backbone interact. energy: 0.123 local terms energy: -111.432460 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -32.723 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -0.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -686.374987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.374987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.374987 (E_RNA) where: Base-Base interactions energy: -482.396 where: short stacking energy: -199.739 Base-Backbone interact. energy: -1.237 local terms energy: -202.741445 where: bonds (distance) C4'-P energy: -38.727 bonds (distance) P-C4' energy: -38.417 flat angles C4'-P-C4' energy: -44.002 flat angles P-C4'-P energy: -31.644 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -653.651150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.651150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.651150 (E_RNA) where: Base-Base interactions energy: -446.824 where: short stacking energy: -192.987 Base-Backbone interact. energy: -1.726 local terms energy: -205.101094 where: bonds (distance) C4'-P energy: -35.199 bonds (distance) P-C4' energy: -38.591 flat angles C4'-P-C4' energy: -44.200 flat angles P-C4'-P energy: -35.250 tors. eta vs tors. theta energy: -51.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -645.933103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.933103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.933103 (E_RNA) where: Base-Base interactions energy: -466.756 where: short stacking energy: -182.212 Base-Backbone interact. energy: -0.605 local terms energy: -178.571779 where: bonds (distance) C4'-P energy: -38.699 bonds (distance) P-C4' energy: -39.660 flat angles C4'-P-C4' energy: -37.639 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -43.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -609.294915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.294915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.294915 (E_RNA) where: Base-Base interactions energy: -413.965 where: short stacking energy: -181.906 Base-Backbone interact. energy: -0.667 local terms energy: -194.662516 where: bonds (distance) C4'-P energy: -42.690 bonds (distance) P-C4' energy: -37.497 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -27.679 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: 5, replica: 4 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -586.354596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.354596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.354596 (E_RNA) where: Base-Base interactions energy: -392.500 where: short stacking energy: -165.799 Base-Backbone interact. energy: -0.932 local terms energy: -192.922451 where: bonds (distance) C4'-P energy: -32.975 bonds (distance) P-C4' energy: -41.976 flat angles C4'-P-C4' energy: -48.183 flat angles P-C4'-P energy: -26.341 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: 6, replica: 3 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -538.524943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.524943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.524943 (E_RNA) where: Base-Base interactions energy: -380.287 where: short stacking energy: -172.976 Base-Backbone interact. energy: -0.212 local terms energy: -158.025555 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -37.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -545.806277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.806277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.806277 (E_RNA) where: Base-Base interactions energy: -376.019 where: short stacking energy: -153.494 Base-Backbone interact. energy: -0.219 local terms energy: -169.568283 where: bonds (distance) C4'-P energy: -36.940 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -37.719 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -41.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -417.999655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.999655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.999655 (E_RNA) where: Base-Base interactions energy: -255.092 where: short stacking energy: -129.904 Base-Backbone interact. energy: 0.367 local terms energy: -163.275068 where: bonds (distance) C4'-P energy: -36.650 bonds (distance) P-C4' energy: -38.916 flat angles C4'-P-C4' energy: -40.858 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -27.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -409.592603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.592603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.592603 (E_RNA) where: Base-Base interactions energy: -262.453 where: short stacking energy: -114.356 Base-Backbone interact. energy: -0.229 local terms energy: -146.910010 where: bonds (distance) C4'-P energy: -39.202 bonds (distance) P-C4' energy: -33.739 flat angles C4'-P-C4' energy: -36.616 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -14.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -197.708355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.708355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.708355 (E_RNA) where: Base-Base interactions energy: -81.091 where: short stacking energy: -60.184 Base-Backbone interact. energy: 1.903 local terms energy: -118.520776 where: bonds (distance) C4'-P energy: -30.457 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -37.620 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -0.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -684.693967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.693967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.693967 (E_RNA) where: Base-Base interactions energy: -477.855 where: short stacking energy: -197.883 Base-Backbone interact. energy: -1.102 local terms energy: -205.737168 where: bonds (distance) C4'-P energy: -40.481 bonds (distance) P-C4' energy: -36.746 flat angles C4'-P-C4' energy: -45.818 flat angles P-C4'-P energy: -32.327 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -654.161488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.161488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.161488 (E_RNA) where: Base-Base interactions energy: -465.476 where: short stacking energy: -184.321 Base-Backbone interact. energy: -0.324 local terms energy: -188.361571 where: bonds (distance) C4'-P energy: -35.487 bonds (distance) P-C4' energy: -43.590 flat angles C4'-P-C4' energy: -40.828 flat angles P-C4'-P energy: -27.322 tors. eta vs tors. theta energy: -41.136 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: 9 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -654.736303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.736303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.736303 (E_RNA) where: Base-Base interactions energy: -454.993 where: short stacking energy: -190.165 Base-Backbone interact. energy: -0.686 local terms energy: -199.057414 where: bonds (distance) C4'-P energy: -38.847 bonds (distance) P-C4' energy: -38.711 flat angles C4'-P-C4' energy: -37.020 flat angles P-C4'-P energy: -27.279 tors. eta vs tors. theta energy: -57.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -602.722508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.722508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.722508 (E_RNA) where: Base-Base interactions energy: -407.861 where: short stacking energy: -175.024 Base-Backbone interact. energy: -0.655 local terms energy: -194.206364 where: bonds (distance) C4'-P energy: -32.866 bonds (distance) P-C4' energy: -40.355 flat angles C4'-P-C4' energy: -46.104 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -52.156 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: 5, replica: 4 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -599.108862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.108862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.108862 (E_RNA) where: Base-Base interactions energy: -408.903 where: short stacking energy: -164.580 Base-Backbone interact. energy: -1.021 local terms energy: -189.184695 where: bonds (distance) C4'-P energy: -33.706 bonds (distance) P-C4' energy: -39.276 flat angles C4'-P-C4' energy: -43.599 flat angles P-C4'-P energy: -27.792 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: 6, replica: 7 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -560.814370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.814370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.814370 (E_RNA) where: Base-Base interactions energy: -392.260 where: short stacking energy: -173.352 Base-Backbone interact. energy: -0.441 local terms energy: -168.113370 where: bonds (distance) C4'-P energy: -34.204 bonds (distance) P-C4' energy: -32.625 flat angles C4'-P-C4' energy: -39.247 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -40.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -509.851051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.851051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.851051 (E_RNA) where: Base-Base interactions energy: -350.170 where: short stacking energy: -149.632 Base-Backbone interact. energy: 0.317 local terms energy: -159.998488 where: bonds (distance) C4'-P energy: -31.384 bonds (distance) P-C4' energy: -35.129 flat angles C4'-P-C4' energy: -39.530 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -41.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -403.966374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.966374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.966374 (E_RNA) where: Base-Base interactions energy: -254.597 where: short stacking energy: -119.211 Base-Backbone interact. energy: -0.389 local terms energy: -148.979980 where: bonds (distance) C4'-P energy: -32.487 bonds (distance) P-C4' energy: -33.274 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -24.789 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: 2 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -401.803689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.803689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.803689 (E_RNA) where: Base-Base interactions energy: -251.122 where: short stacking energy: -128.740 Base-Backbone interact. energy: -0.194 local terms energy: -150.487749 where: bonds (distance) C4'-P energy: -37.047 bonds (distance) P-C4' energy: -34.121 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -34.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -226.761312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.761312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.761312 (E_RNA) where: Base-Base interactions energy: -117.795 where: short stacking energy: -87.147 Base-Backbone interact. energy: -0.287 local terms energy: -108.679366 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -34.181 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -4.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -676.523483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.523483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.523483 (E_RNA) where: Base-Base interactions energy: -465.828 where: short stacking energy: -197.733 Base-Backbone interact. energy: -0.450 local terms energy: -210.245241 where: bonds (distance) C4'-P energy: -38.372 bonds (distance) P-C4' energy: -43.699 flat angles C4'-P-C4' energy: -46.576 flat angles P-C4'-P energy: -33.315 tors. eta vs tors. theta energy: -48.283 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: 6 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -675.886117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.886117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.886117 (E_RNA) where: Base-Base interactions energy: -477.840 where: short stacking energy: -207.184 Base-Backbone interact. energy: -0.341 local terms energy: -197.704654 where: bonds (distance) C4'-P energy: -38.944 bonds (distance) P-C4' energy: -37.301 flat angles C4'-P-C4' energy: -37.653 flat angles P-C4'-P energy: -27.961 tors. eta vs tors. theta energy: -55.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -641.746533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.746533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.746533 (E_RNA) where: Base-Base interactions energy: -438.557 where: short stacking energy: -186.876 Base-Backbone interact. energy: -0.132 local terms energy: -203.058039 where: bonds (distance) C4'-P energy: -34.899 bonds (distance) P-C4' energy: -33.070 flat angles C4'-P-C4' energy: -45.107 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -62.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -604.367054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.367054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.367054 (E_RNA) where: Base-Base interactions energy: -416.374 where: short stacking energy: -173.373 Base-Backbone interact. energy: -0.291 local terms energy: -187.701921 where: bonds (distance) C4'-P energy: -40.023 bonds (distance) P-C4' energy: -32.673 flat angles C4'-P-C4' energy: -37.364 flat angles P-C4'-P energy: -28.325 tors. eta vs tors. theta energy: -49.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -628.056367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.056367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.056367 (E_RNA) where: Base-Base interactions energy: -421.004 where: short stacking energy: -190.191 Base-Backbone interact. energy: 0.042 local terms energy: -207.094248 where: bonds (distance) C4'-P energy: -29.483 bonds (distance) P-C4' energy: -39.742 flat angles C4'-P-C4' energy: -47.393 flat angles P-C4'-P energy: -31.434 tors. eta vs tors. theta energy: -59.042 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: 6, replica: 7 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -553.147561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.147561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.147561 (E_RNA) where: Base-Base interactions energy: -395.972 where: short stacking energy: -156.659 Base-Backbone interact. energy: -0.383 local terms energy: -156.792487 where: bonds (distance) C4'-P energy: -31.145 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -37.623 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -33.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -446.722687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.722687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.722687 (E_RNA) where: Base-Base interactions energy: -282.237 where: short stacking energy: -135.741 Base-Backbone interact. energy: -0.295 local terms energy: -164.190972 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -33.274 flat angles C4'-P-C4' energy: -39.817 flat angles P-C4'-P energy: -30.675 tors. eta vs tors. theta energy: -36.275 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: 3 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -459.944521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.944521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.944521 (E_RNA) where: Base-Base interactions energy: -317.164 where: short stacking energy: -136.023 Base-Backbone interact. energy: -0.297 local terms energy: -142.482765 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -31.935 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -30.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -356.316349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.316349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.316349 (E_RNA) where: Base-Base interactions energy: -223.498 where: short stacking energy: -99.980 Base-Backbone interact. energy: -0.967 local terms energy: -131.851940 where: bonds (distance) C4'-P energy: -34.198 bonds (distance) P-C4' energy: -36.008 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -16.850 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: 5 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -242.781532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.781532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.781532 (E_RNA) where: Base-Base interactions energy: -123.515 where: short stacking energy: -86.118 Base-Backbone interact. energy: -0.560 local terms energy: -118.706713 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -34.393 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -9.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -689.381618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.381618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.381618 (E_RNA) where: Base-Base interactions energy: -502.989 where: short stacking energy: -205.877 Base-Backbone interact. energy: 1.205 local terms energy: -187.596981 where: bonds (distance) C4'-P energy: -31.727 bonds (distance) P-C4' energy: -35.429 flat angles C4'-P-C4' energy: -41.881 flat angles P-C4'-P energy: -27.152 tors. eta vs tors. theta energy: -51.408 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: 6 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -676.584628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.584628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.584628 (E_RNA) where: Base-Base interactions energy: -472.806 where: short stacking energy: -203.332 Base-Backbone interact. energy: -1.327 local terms energy: -202.451365 where: bonds (distance) C4'-P energy: -34.252 bonds (distance) P-C4' energy: -38.200 flat angles C4'-P-C4' energy: -44.797 flat angles P-C4'-P energy: -31.325 tors. eta vs tors. theta energy: -53.877 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: 9 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -662.316561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.316561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.316561 (E_RNA) where: Base-Base interactions energy: -453.870 where: short stacking energy: -188.360 Base-Backbone interact. energy: -0.051 local terms energy: -208.395221 where: bonds (distance) C4'-P energy: -37.449 bonds (distance) P-C4' energy: -42.814 flat angles C4'-P-C4' energy: -39.910 flat angles P-C4'-P energy: -31.278 tors. eta vs tors. theta energy: -56.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -601.511308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.511308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.511308 (E_RNA) where: Base-Base interactions energy: -414.884 where: short stacking energy: -176.651 Base-Backbone interact. energy: -0.358 local terms energy: -186.269969 where: bonds (distance) C4'-P energy: -33.012 bonds (distance) P-C4' energy: -36.493 flat angles C4'-P-C4' energy: -38.705 flat angles P-C4'-P energy: -30.455 tors. eta vs tors. theta energy: -47.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -598.166584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.166584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.166584 (E_RNA) where: Base-Base interactions energy: -415.503 where: short stacking energy: -178.779 Base-Backbone interact. energy: -0.993 local terms energy: -181.670953 where: bonds (distance) C4'-P energy: -30.871 bonds (distance) P-C4' energy: -35.073 flat angles C4'-P-C4' energy: -44.676 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -46.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -560.945980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.945980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.945980 (E_RNA) where: Base-Base interactions energy: -368.312 where: short stacking energy: -156.146 Base-Backbone interact. energy: -1.464 local terms energy: -191.170381 where: bonds (distance) C4'-P energy: -33.597 bonds (distance) P-C4' energy: -35.861 flat angles C4'-P-C4' energy: -45.913 flat angles P-C4'-P energy: -31.318 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: 7, replica: 8 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -495.838977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.838977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.838977 (E_RNA) where: Base-Base interactions energy: -323.390 where: short stacking energy: -147.449 Base-Backbone interact. energy: -0.494 local terms energy: -171.955267 where: bonds (distance) C4'-P energy: -38.071 bonds (distance) P-C4' energy: -35.582 flat angles C4'-P-C4' energy: -38.774 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -35.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -426.076276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.076276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.076276 (E_RNA) where: Base-Base interactions energy: -276.649 where: short stacking energy: -122.921 Base-Backbone interact. energy: -0.392 local terms energy: -149.035845 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -35.116 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -30.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -453.475269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.475269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.475269 (E_RNA) where: Base-Base interactions energy: -306.691 where: short stacking energy: -130.780 Base-Backbone interact. energy: -0.730 local terms energy: -146.054203 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -36.759 flat angles C4'-P-C4' energy: -36.739 flat angles P-C4'-P energy: -17.824 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: 10, replica: 5 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -184.171843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.171843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.171843 (E_RNA) where: Base-Base interactions energy: -73.746 where: short stacking energy: -67.119 Base-Backbone interact. energy: -0.828 local terms energy: -109.598122 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -34.309 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -12.455 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: 6 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -702.482556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.482556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.482556 (E_RNA) where: Base-Base interactions energy: -491.558 where: short stacking energy: -215.829 Base-Backbone interact. energy: -0.987 local terms energy: -209.938387 where: bonds (distance) C4'-P energy: -37.480 bonds (distance) P-C4' energy: -38.413 flat angles C4'-P-C4' energy: -43.150 flat angles P-C4'-P energy: -31.064 tors. eta vs tors. theta energy: -59.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -664.087071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.087071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.087071 (E_RNA) where: Base-Base interactions energy: -470.068 where: short stacking energy: -201.996 Base-Backbone interact. energy: -0.432 local terms energy: -193.586404 where: bonds (distance) C4'-P energy: -39.412 bonds (distance) P-C4' energy: -37.479 flat angles C4'-P-C4' energy: -38.688 flat angles P-C4'-P energy: -28.460 tors. eta vs tors. theta energy: -49.547 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: 3, replica: 9 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -671.237026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.237026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.237026 (E_RNA) where: Base-Base interactions energy: -464.741 where: short stacking energy: -192.635 Base-Backbone interact. energy: 0.528 local terms energy: -207.024508 where: bonds (distance) C4'-P energy: -33.268 bonds (distance) P-C4' energy: -40.953 flat angles C4'-P-C4' energy: -42.960 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -63.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -618.776552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.776552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.776552 (E_RNA) where: Base-Base interactions energy: -412.734 where: short stacking energy: -173.903 Base-Backbone interact. energy: -1.659 local terms energy: -204.383423 where: bonds (distance) C4'-P energy: -41.962 bonds (distance) P-C4' energy: -38.780 flat angles C4'-P-C4' energy: -44.958 flat angles P-C4'-P energy: -29.296 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -611.070725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.070725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.070725 (E_RNA) where: Base-Base interactions energy: -417.475 where: short stacking energy: -181.750 Base-Backbone interact. energy: -0.093 local terms energy: -193.502469 where: bonds (distance) C4'-P energy: -34.318 bonds (distance) P-C4' energy: -32.290 flat angles C4'-P-C4' energy: -46.451 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -54.390 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: 6, replica: 7 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -553.119451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.119451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.119451 (E_RNA) where: Base-Base interactions energy: -380.159 where: short stacking energy: -159.004 Base-Backbone interact. energy: 0.215 local terms energy: -173.175614 where: bonds (distance) C4'-P energy: -33.589 bonds (distance) P-C4' energy: -35.895 flat angles C4'-P-C4' energy: -43.416 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -36.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -484.361444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.361444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.361444 (E_RNA) where: Base-Base interactions energy: -334.439 where: short stacking energy: -162.956 Base-Backbone interact. energy: 0.569 local terms energy: -150.492142 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -43.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -484.978202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.978202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.978202 (E_RNA) where: Base-Base interactions energy: -320.638 where: short stacking energy: -130.939 Base-Backbone interact. energy: -0.711 local terms energy: -163.628560 where: bonds (distance) C4'-P energy: -36.356 bonds (distance) P-C4' energy: -37.742 flat angles C4'-P-C4' energy: -36.435 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -34.774 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: 3 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -480.338372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.338372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.338372 (E_RNA) where: Base-Base interactions energy: -323.861 where: short stacking energy: -142.563 Base-Backbone interact. energy: 0.417 local terms energy: -156.894475 where: bonds (distance) C4'-P energy: -37.429 bonds (distance) P-C4' energy: -33.267 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -36.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -240.908900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.908900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.908900 (E_RNA) where: Base-Base interactions energy: -123.684 where: short stacking energy: -66.121 Base-Backbone interact. energy: 1.176 local terms energy: -118.401075 where: bonds (distance) C4'-P energy: -30.306 bonds (distance) P-C4' energy: -34.308 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -20.979 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: 1, replica: 6 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -696.579556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.579556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.579556 (E_RNA) where: Base-Base interactions energy: -483.302 where: short stacking energy: -198.833 Base-Backbone interact. energy: -1.576 local terms energy: -211.701356 where: bonds (distance) C4'-P energy: -42.732 bonds (distance) P-C4' energy: -41.463 flat angles C4'-P-C4' energy: -42.757 flat angles P-C4'-P energy: -33.658 tors. eta vs tors. theta energy: -51.091 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: 2, replica: 9 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -673.438019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.438019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.438019 (E_RNA) where: Base-Base interactions energy: -463.807 where: short stacking energy: -199.701 Base-Backbone interact. energy: -0.020 local terms energy: -209.610841 where: bonds (distance) C4'-P energy: -36.989 bonds (distance) P-C4' energy: -39.018 flat angles C4'-P-C4' energy: -43.631 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -63.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -657.692928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.692928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.692928 (E_RNA) where: Base-Base interactions energy: -460.991 where: short stacking energy: -192.453 Base-Backbone interact. energy: -0.925 local terms energy: -195.776761 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -41.977 flat angles C4'-P-C4' energy: -38.069 flat angles P-C4'-P energy: -33.353 tors. eta vs tors. theta energy: -52.820 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: 139 Temperature: 1.050000 Total energy: -637.283003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.283003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.283003 (E_RNA) where: Base-Base interactions energy: -444.691 where: short stacking energy: -199.492 Base-Backbone interact. energy: -0.295 local terms energy: -192.297085 where: bonds (distance) C4'-P energy: -33.088 bonds (distance) P-C4' energy: -35.313 flat angles C4'-P-C4' energy: -42.644 flat angles P-C4'-P energy: -28.757 tors. eta vs tors. theta energy: -52.496 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: 1 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -621.915923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.915923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.915923 (E_RNA) where: Base-Base interactions energy: -433.370 where: short stacking energy: -179.272 Base-Backbone interact. energy: -1.486 local terms energy: -187.060198 where: bonds (distance) C4'-P energy: -31.406 bonds (distance) P-C4' energy: -32.205 flat angles C4'-P-C4' energy: -38.849 flat angles P-C4'-P energy: -29.879 tors. eta vs tors. theta energy: -54.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -556.898749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.898749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.898749 (E_RNA) where: Base-Base interactions energy: -365.723 where: short stacking energy: -164.723 Base-Backbone interact. energy: 0.189 local terms energy: -191.364062 where: bonds (distance) C4'-P energy: -39.821 bonds (distance) P-C4' energy: -40.396 flat angles C4'-P-C4' energy: -35.489 flat angles P-C4'-P energy: -29.918 tors. eta vs tors. theta energy: -45.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -485.407129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.407129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.407129 (E_RNA) where: Base-Base interactions energy: -314.867 where: short stacking energy: -148.022 Base-Backbone interact. energy: -0.255 local terms energy: -170.285246 where: bonds (distance) C4'-P energy: -40.954 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -36.736 flat angles P-C4'-P energy: -27.106 tors. eta vs tors. theta energy: -39.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -468.761231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.761231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.761231 (E_RNA) where: Base-Base interactions energy: -313.126 where: short stacking energy: -129.357 Base-Backbone interact. energy: -0.988 local terms energy: -154.647569 where: bonds (distance) C4'-P energy: -36.722 bonds (distance) P-C4' energy: -35.407 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -26.682 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: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -461.388932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.388932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.388932 (E_RNA) where: Base-Base interactions energy: -297.511 where: short stacking energy: -130.151 Base-Backbone interact. energy: -0.291 local terms energy: -163.586622 where: bonds (distance) C4'-P energy: -36.147 bonds (distance) P-C4' energy: -31.850 flat angles C4'-P-C4' energy: -36.235 flat angles P-C4'-P energy: -26.877 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: 10, replica: 5 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -267.139424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.139424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.139424 (E_RNA) where: Base-Base interactions energy: -140.624 where: short stacking energy: -78.612 Base-Backbone interact. energy: -0.283 local terms energy: -126.233000 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -40.509 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -6.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -694.941808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.941808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.941808 (E_RNA) where: Base-Base interactions energy: -485.552 where: short stacking energy: -210.766 Base-Backbone interact. energy: -0.595 local terms energy: -208.794529 where: bonds (distance) C4'-P energy: -38.000 bonds (distance) P-C4' energy: -39.378 flat angles C4'-P-C4' energy: -42.320 flat angles P-C4'-P energy: -35.312 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: 2, replica: 9 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -678.479230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.479230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.479230 (E_RNA) where: Base-Base interactions energy: -487.476 where: short stacking energy: -190.927 Base-Backbone interact. energy: -0.180 local terms energy: -190.822816 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -44.075 flat angles C4'-P-C4' energy: -40.334 flat angles P-C4'-P energy: -27.375 tors. eta vs tors. theta energy: -53.375 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: 140 Temperature: 1.000000 Total energy: -640.974474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.974474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.974474 (E_RNA) where: Base-Base interactions energy: -433.172 where: short stacking energy: -185.963 Base-Backbone interact. energy: -0.017 local terms energy: -207.785912 where: bonds (distance) C4'-P energy: -37.843 bonds (distance) P-C4' energy: -40.471 flat angles C4'-P-C4' energy: -43.468 flat angles P-C4'-P energy: -32.101 tors. eta vs tors. theta energy: -53.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -639.741653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.741653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.741653 (E_RNA) where: Base-Base interactions energy: -457.712 where: short stacking energy: -180.451 Base-Backbone interact. energy: -0.602 local terms energy: -181.426890 where: bonds (distance) C4'-P energy: -38.104 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -37.998 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -52.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -596.159370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.159370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.159370 (E_RNA) where: Base-Base interactions energy: -401.478 where: short stacking energy: -164.300 Base-Backbone interact. energy: -1.041 local terms energy: -193.640317 where: bonds (distance) C4'-P energy: -33.768 bonds (distance) P-C4' energy: -46.536 flat angles C4'-P-C4' energy: -39.279 flat angles P-C4'-P energy: -31.205 tors. eta vs tors. theta energy: -42.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -571.249200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.249200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.249200 (E_RNA) where: Base-Base interactions energy: -385.224 where: short stacking energy: -169.747 Base-Backbone interact. energy: -0.209 local terms energy: -185.816560 where: bonds (distance) C4'-P energy: -33.023 bonds (distance) P-C4' energy: -36.110 flat angles C4'-P-C4' energy: -41.505 flat angles P-C4'-P energy: -26.748 tors. eta vs tors. theta energy: -48.430 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: 7, replica: 3 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -490.033504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.033504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.033504 (E_RNA) where: Base-Base interactions energy: -339.278 where: short stacking energy: -146.545 Base-Backbone interact. energy: -0.752 local terms energy: -150.003466 where: bonds (distance) C4'-P energy: -33.652 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -37.049 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -31.869 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: 2 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -453.747057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.747057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.747057 (E_RNA) where: Base-Base interactions energy: -297.693 where: short stacking energy: -131.903 Base-Backbone interact. energy: 1.362 local terms energy: -157.415271 where: bonds (distance) C4'-P energy: -33.340 bonds (distance) P-C4' energy: -39.758 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -28.677 tors. eta vs tors. theta energy: -24.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -451.659828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.659828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.659828 (E_RNA) where: Base-Base interactions energy: -298.272 where: short stacking energy: -123.003 Base-Backbone interact. energy: 0.826 local terms energy: -154.213265 where: bonds (distance) C4'-P energy: -34.521 bonds (distance) P-C4' energy: -33.134 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -33.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -289.788884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.788884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.788884 (E_RNA) where: Base-Base interactions energy: -176.423 where: short stacking energy: -78.459 Base-Backbone interact. energy: 1.197 local terms energy: -114.562571 where: bonds (distance) C4'-P energy: -30.059 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -9.377 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: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -705.090888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.090888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.090888 (E_RNA) where: Base-Base interactions energy: -499.462 where: short stacking energy: -212.688 Base-Backbone interact. energy: 0.498 local terms energy: -206.126684 where: bonds (distance) C4'-P energy: -38.905 bonds (distance) P-C4' energy: -35.838 flat angles C4'-P-C4' energy: -42.569 flat angles P-C4'-P energy: -31.646 tors. eta vs tors. theta energy: -57.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -668.181707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.181707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.181707 (E_RNA) where: Base-Base interactions energy: -474.560 where: short stacking energy: -183.775 Base-Backbone interact. energy: -0.822 local terms energy: -192.799660 where: bonds (distance) C4'-P energy: -39.052 bonds (distance) P-C4' energy: -37.472 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -28.724 tors. eta vs tors. theta energy: -54.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -642.900435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.900435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.900435 (E_RNA) where: Base-Base interactions energy: -449.067 where: short stacking energy: -191.667 Base-Backbone interact. energy: -0.897 local terms energy: -192.936783 where: bonds (distance) C4'-P energy: -30.336 bonds (distance) P-C4' energy: -39.278 flat angles C4'-P-C4' energy: -38.022 flat angles P-C4'-P energy: -32.100 tors. eta vs tors. theta energy: -53.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -644.160497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.160497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.160497 (E_RNA) where: Base-Base interactions energy: -457.159 where: short stacking energy: -186.094 Base-Backbone interact. energy: -1.682 local terms energy: -185.319434 where: bonds (distance) C4'-P energy: -32.848 bonds (distance) P-C4' energy: -37.042 flat angles C4'-P-C4' energy: -43.206 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -621.725636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.725636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.725636 (E_RNA) where: Base-Base interactions energy: -430.149 where: short stacking energy: -192.846 Base-Backbone interact. energy: -1.057 local terms energy: -190.520109 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -34.302 flat angles C4'-P-C4' energy: -41.964 flat angles P-C4'-P energy: -31.968 tors. eta vs tors. theta energy: -54.615 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: 7 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -566.044215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.044215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.044215 (E_RNA) where: Base-Base interactions energy: -385.413 where: short stacking energy: -155.609 Base-Backbone interact. energy: -1.170 local terms energy: -179.461800 where: bonds (distance) C4'-P energy: -32.256 bonds (distance) P-C4' energy: -34.743 flat angles C4'-P-C4' energy: -38.758 flat angles P-C4'-P energy: -30.188 tors. eta vs tors. theta energy: -43.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -494.305329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.305329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.305329 (E_RNA) where: Base-Base interactions energy: -325.974 where: short stacking energy: -155.924 Base-Backbone interact. energy: 0.006 local terms energy: -168.337451 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -40.503 flat angles P-C4'-P energy: -28.217 tors. eta vs tors. theta energy: -44.552 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: 8 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -436.887677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.887677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.887677 (E_RNA) where: Base-Base interactions energy: -277.821 where: short stacking energy: -124.484 Base-Backbone interact. energy: -0.277 local terms energy: -158.788885 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -35.373 flat angles C4'-P-C4' energy: -38.680 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: -26.863 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: 2 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -451.496706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.496706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.496706 (E_RNA) where: Base-Base interactions energy: -293.597 where: short stacking energy: -126.027 Base-Backbone interact. energy: -0.267 local terms energy: -157.632526 where: bonds (distance) C4'-P energy: -34.424 bonds (distance) P-C4' energy: -36.069 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -35.256 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: 5 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -281.095549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.095549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.095549 (E_RNA) where: Base-Base interactions energy: -162.222 where: short stacking energy: -80.228 Base-Backbone interact. energy: 2.317 local terms energy: -121.190665 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -32.926 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -16.324 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: 9 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -690.434620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.434620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.434620 (E_RNA) where: Base-Base interactions energy: -486.382 where: short stacking energy: -197.637 Base-Backbone interact. energy: -0.137 local terms energy: -203.916110 where: bonds (distance) C4'-P energy: -39.689 bonds (distance) P-C4' energy: -34.544 flat angles C4'-P-C4' energy: -43.931 flat angles P-C4'-P energy: -29.711 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: 2, replica: 6 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -667.120317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.120317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.120317 (E_RNA) where: Base-Base interactions energy: -474.219 where: short stacking energy: -187.386 Base-Backbone interact. energy: -1.467 local terms energy: -191.433990 where: bonds (distance) C4'-P energy: -37.696 bonds (distance) P-C4' energy: -32.876 flat angles C4'-P-C4' energy: -39.584 flat angles P-C4'-P energy: -27.652 tors. eta vs tors. theta energy: -53.626 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: 4 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -645.212460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.212460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.212460 (E_RNA) where: Base-Base interactions energy: -456.313 where: short stacking energy: -203.133 Base-Backbone interact. energy: 0.545 local terms energy: -189.444114 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -37.115 flat angles C4'-P-C4' energy: -44.036 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -58.810 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: 142 Temperature: 1.050000 Total energy: -631.107371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.107371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.107371 (E_RNA) where: Base-Base interactions energy: -442.702 where: short stacking energy: -188.837 Base-Backbone interact. energy: -0.063 local terms energy: -188.343089 where: bonds (distance) C4'-P energy: -32.788 bonds (distance) P-C4' energy: -35.548 flat angles C4'-P-C4' energy: -43.223 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -53.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -609.929131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.929131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.929131 (E_RNA) where: Base-Base interactions energy: -424.515 where: short stacking energy: -168.814 Base-Backbone interact. energy: 1.156 local terms energy: -186.569677 where: bonds (distance) C4'-P energy: -36.693 bonds (distance) P-C4' energy: -40.155 flat angles C4'-P-C4' energy: -39.874 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -568.929615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.929615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.929615 (E_RNA) where: Base-Base interactions energy: -388.703 where: short stacking energy: -176.384 Base-Backbone interact. energy: -0.309 local terms energy: -179.917760 where: bonds (distance) C4'-P energy: -38.454 bonds (distance) P-C4' energy: -33.222 flat angles C4'-P-C4' energy: -38.853 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -45.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -493.523225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.523225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.523225 (E_RNA) where: Base-Base interactions energy: -323.736 where: short stacking energy: -156.494 Base-Backbone interact. energy: 0.034 local terms energy: -169.822009 where: bonds (distance) C4'-P energy: -37.164 bonds (distance) P-C4' energy: -36.120 flat angles C4'-P-C4' energy: -37.610 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -39.128 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: 8 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -416.998101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.998101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.998101 (E_RNA) where: Base-Base interactions energy: -250.967 where: short stacking energy: -117.675 Base-Backbone interact. energy: 0.243 local terms energy: -166.273928 where: bonds (distance) C4'-P energy: -31.985 bonds (distance) P-C4' energy: -38.133 flat angles C4'-P-C4' energy: -35.596 flat angles P-C4'-P energy: -31.158 tors. eta vs tors. theta energy: -29.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -480.830786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.830786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.830786 (E_RNA) where: Base-Base interactions energy: -320.565 where: short stacking energy: -137.258 Base-Backbone interact. energy: -0.172 local terms energy: -160.093607 where: bonds (distance) C4'-P energy: -29.909 bonds (distance) P-C4' energy: -33.342 flat angles C4'-P-C4' energy: -35.431 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -40.052 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: 10, replica: 5 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -293.138858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.138858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.138858 (E_RNA) where: Base-Base interactions energy: -172.665 where: short stacking energy: -103.120 Base-Backbone interact. energy: -0.883 local terms energy: -119.591392 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -39.961 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -3.655 tors. eta vs tors. theta energy: -16.794 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: 9 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -704.168122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.168122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.168122 (E_RNA) where: Base-Base interactions energy: -483.732 where: short stacking energy: -200.455 Base-Backbone interact. energy: -0.774 local terms energy: -219.662198 where: bonds (distance) C4'-P energy: -39.981 bonds (distance) P-C4' energy: -42.929 flat angles C4'-P-C4' energy: -45.750 flat angles P-C4'-P energy: -32.218 tors. eta vs tors. theta energy: -58.784 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: 6 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -680.026282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.026282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.026282 (E_RNA) where: Base-Base interactions energy: -475.568 where: short stacking energy: -203.523 Base-Backbone interact. energy: -0.953 local terms energy: -203.504984 where: bonds (distance) C4'-P energy: -35.449 bonds (distance) P-C4' energy: -41.286 flat angles C4'-P-C4' energy: -43.490 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -58.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -641.029274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.029274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.029274 (E_RNA) where: Base-Base interactions energy: -452.295 where: short stacking energy: -194.669 Base-Backbone interact. energy: -0.515 local terms energy: -188.219532 where: bonds (distance) C4'-P energy: -29.847 bonds (distance) P-C4' energy: -35.313 flat angles C4'-P-C4' energy: -42.363 flat angles P-C4'-P energy: -29.349 tors. eta vs tors. theta energy: -51.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -622.475141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.475141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.475141 (E_RNA) where: Base-Base interactions energy: -436.581 where: short stacking energy: -178.249 Base-Backbone interact. energy: 0.711 local terms energy: -186.605378 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -40.418 flat angles C4'-P-C4' energy: -41.792 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -51.355 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: 10 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -606.996079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.996079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.996079 (E_RNA) where: Base-Base interactions energy: -432.025 where: short stacking energy: -178.885 Base-Backbone interact. energy: -0.520 local terms energy: -174.450979 where: bonds (distance) C4'-P energy: -33.422 bonds (distance) P-C4' energy: -35.158 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -44.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -567.244589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.244589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.244589 (E_RNA) where: Base-Base interactions energy: -396.392 where: short stacking energy: -166.378 Base-Backbone interact. energy: -0.422 local terms energy: -170.429930 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -33.375 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -28.976 tors. eta vs tors. theta energy: -44.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -497.841936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.841936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.841936 (E_RNA) where: Base-Base interactions energy: -339.946 where: short stacking energy: -153.664 Base-Backbone interact. energy: -0.736 local terms energy: -157.160184 where: bonds (distance) C4'-P energy: -32.037 bonds (distance) P-C4' energy: -38.314 flat angles C4'-P-C4' energy: -40.952 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -27.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -464.837818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.837818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.837818 (E_RNA) where: Base-Base interactions energy: -311.457 where: short stacking energy: -130.432 Base-Backbone interact. energy: 0.637 local terms energy: -154.018100 where: bonds (distance) C4'-P energy: -31.132 bonds (distance) P-C4' energy: -38.042 flat angles C4'-P-C4' energy: -37.913 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -21.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -400.356507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.356507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.356507 (E_RNA) where: Base-Base interactions energy: -251.482 where: short stacking energy: -113.316 Base-Backbone interact. energy: 0.309 local terms energy: -149.183542 where: bonds (distance) C4'-P energy: -37.835 bonds (distance) P-C4' energy: -33.539 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -21.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -282.350668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.350668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.350668 (E_RNA) where: Base-Base interactions energy: -175.837 where: short stacking energy: -85.748 Base-Backbone interact. energy: -1.787 local terms energy: -104.726581 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -35.327 flat angles P-C4'-P energy: -8.998 tors. eta vs tors. theta energy: -7.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -685.929219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.929219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.929219 (E_RNA) where: Base-Base interactions energy: -476.078 where: short stacking energy: -196.449 Base-Backbone interact. energy: -0.516 local terms energy: -209.335736 where: bonds (distance) C4'-P energy: -39.854 bonds (distance) P-C4' energy: -40.392 flat angles C4'-P-C4' energy: -44.789 flat angles P-C4'-P energy: -30.038 tors. eta vs tors. theta energy: -54.263 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: 6 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -674.031964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.031964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.031964 (E_RNA) where: Base-Base interactions energy: -471.250 where: short stacking energy: -193.258 Base-Backbone interact. energy: -0.447 local terms energy: -202.335543 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -44.061 flat angles C4'-P-C4' energy: -41.843 flat angles P-C4'-P energy: -34.130 tors. eta vs tors. theta energy: -52.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -638.724786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.724786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.724786 (E_RNA) where: Base-Base interactions energy: -441.079 where: short stacking energy: -188.776 Base-Backbone interact. energy: -0.922 local terms energy: -196.723970 where: bonds (distance) C4'-P energy: -39.190 bonds (distance) P-C4' energy: -41.216 flat angles C4'-P-C4' energy: -36.665 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -54.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -629.041653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.041653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.041653 (E_RNA) where: Base-Base interactions energy: -421.966 where: short stacking energy: -187.222 Base-Backbone interact. energy: -0.735 local terms energy: -206.340325 where: bonds (distance) C4'-P energy: -32.952 bonds (distance) P-C4' energy: -41.007 flat angles C4'-P-C4' energy: -44.899 flat angles P-C4'-P energy: -33.809 tors. eta vs tors. theta energy: -53.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -604.375987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.375987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.375987 (E_RNA) where: Base-Base interactions energy: -410.361 where: short stacking energy: -170.997 Base-Backbone interact. energy: -0.213 local terms energy: -193.802469 where: bonds (distance) C4'-P energy: -42.187 bonds (distance) P-C4' energy: -39.853 flat angles C4'-P-C4' energy: -35.371 flat angles P-C4'-P energy: -28.128 tors. eta vs tors. theta energy: -48.263 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: 10 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -586.409412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.409412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.409412 (E_RNA) where: Base-Base interactions energy: -412.246 where: short stacking energy: -158.228 Base-Backbone interact. energy: -1.196 local terms energy: -172.967414 where: bonds (distance) C4'-P energy: -33.779 bonds (distance) P-C4' energy: -35.964 flat angles C4'-P-C4' energy: -35.403 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -42.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -502.597710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.597710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.597710 (E_RNA) where: Base-Base interactions energy: -327.513 where: short stacking energy: -153.147 Base-Backbone interact. energy: 0.600 local terms energy: -175.684603 where: bonds (distance) C4'-P energy: -37.318 bonds (distance) P-C4' energy: -44.629 flat angles C4'-P-C4' energy: -38.020 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -39.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -469.115464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.115464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.115464 (E_RNA) where: Base-Base interactions energy: -324.779 where: short stacking energy: -143.313 Base-Backbone interact. energy: 3.048 local terms energy: -147.384736 where: bonds (distance) C4'-P energy: -31.269 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -34.527 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -33.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -410.441603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.441603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.441603 (E_RNA) where: Base-Base interactions energy: -265.056 where: short stacking energy: -112.479 Base-Backbone interact. energy: -0.594 local terms energy: -144.791565 where: bonds (distance) C4'-P energy: -33.432 bonds (distance) P-C4' energy: -36.285 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -25.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -266.883929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.883929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.883929 (E_RNA) where: Base-Base interactions energy: -148.171 where: short stacking energy: -79.986 Base-Backbone interact. energy: 0.932 local terms energy: -119.645758 where: bonds (distance) C4'-P energy: -45.380 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -0.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -690.315011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.315011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.315011 (E_RNA) where: Base-Base interactions energy: -476.382 where: short stacking energy: -208.643 Base-Backbone interact. energy: -0.510 local terms energy: -213.423533 where: bonds (distance) C4'-P energy: -41.394 bonds (distance) P-C4' energy: -38.275 flat angles C4'-P-C4' energy: -43.963 flat angles P-C4'-P energy: -32.432 tors. eta vs tors. theta energy: -57.358 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: 2, replica: 6 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -670.777632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.777632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.777632 (E_RNA) where: Base-Base interactions energy: -465.036 where: short stacking energy: -196.714 Base-Backbone interact. energy: 0.577 local terms energy: -206.318545 where: bonds (distance) C4'-P energy: -34.061 bonds (distance) P-C4' energy: -40.230 flat angles C4'-P-C4' energy: -45.162 flat angles P-C4'-P energy: -31.748 tors. eta vs tors. theta energy: -55.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -629.655932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.655932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.655932 (E_RNA) where: Base-Base interactions energy: -427.696 where: short stacking energy: -181.528 Base-Backbone interact. energy: -0.962 local terms energy: -200.998025 where: bonds (distance) C4'-P energy: -39.067 bonds (distance) P-C4' energy: -40.972 flat angles C4'-P-C4' energy: -43.792 flat angles P-C4'-P energy: -28.082 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -634.373425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.373425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.373425 (E_RNA) where: Base-Base interactions energy: -434.842 where: short stacking energy: -192.376 Base-Backbone interact. energy: -1.058 local terms energy: -198.474000 where: bonds (distance) C4'-P energy: -35.908 bonds (distance) P-C4' energy: -39.837 flat angles C4'-P-C4' energy: -43.809 flat angles P-C4'-P energy: -32.185 tors. eta vs tors. theta energy: -46.735 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: 7 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -590.926333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.926333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.926333 (E_RNA) where: Base-Base interactions energy: -411.380 where: short stacking energy: -173.513 Base-Backbone interact. energy: -0.402 local terms energy: -179.143680 where: bonds (distance) C4'-P energy: -36.994 bonds (distance) P-C4' energy: -35.180 flat angles C4'-P-C4' energy: -40.407 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -45.522 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: 10 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -601.774795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.774795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.774795 (E_RNA) where: Base-Base interactions energy: -408.638 where: short stacking energy: -162.717 Base-Backbone interact. energy: 0.370 local terms energy: -193.506950 where: bonds (distance) C4'-P energy: -40.819 bonds (distance) P-C4' energy: -43.189 flat angles C4'-P-C4' energy: -35.938 flat angles P-C4'-P energy: -29.818 tors. eta vs tors. theta energy: -43.743 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: 7, replica: 2 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -528.520799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.520799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.520799 (E_RNA) where: Base-Base interactions energy: -353.099 where: short stacking energy: -154.310 Base-Backbone interact. energy: 0.437 local terms energy: -175.859029 where: bonds (distance) C4'-P energy: -32.954 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -45.242 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -48.367 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: 3 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -500.581942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.581942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.581942 (E_RNA) where: Base-Base interactions energy: -336.516 where: short stacking energy: -146.808 Base-Backbone interact. energy: -0.254 local terms energy: -163.811453 where: bonds (distance) C4'-P energy: -37.027 bonds (distance) P-C4' energy: -35.460 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -35.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -414.255040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.255040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.255040 (E_RNA) where: Base-Base interactions energy: -260.081 where: short stacking energy: -120.209 Base-Backbone interact. energy: -0.787 local terms energy: -153.386457 where: bonds (distance) C4'-P energy: -33.030 bonds (distance) P-C4' energy: -38.202 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -24.635 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: 10, replica: 5 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -281.144693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.144693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.144693 (E_RNA) where: Base-Base interactions energy: -165.294 where: short stacking energy: -91.294 Base-Backbone interact. energy: -0.305 local terms energy: -115.545834 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -21.224 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: 1, replica: 6 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -692.503983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.503983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.503983 (E_RNA) where: Base-Base interactions energy: -486.536 where: short stacking energy: -191.409 Base-Backbone interact. energy: 0.393 local terms energy: -206.360760 where: bonds (distance) C4'-P energy: -38.911 bonds (distance) P-C4' energy: -37.603 flat angles C4'-P-C4' energy: -45.373 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -57.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -676.998171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.998171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.998171 (E_RNA) where: Base-Base interactions energy: -461.416 where: short stacking energy: -202.944 Base-Backbone interact. energy: -0.605 local terms energy: -214.976569 where: bonds (distance) C4'-P energy: -42.395 bonds (distance) P-C4' energy: -32.515 flat angles C4'-P-C4' energy: -45.300 flat angles P-C4'-P energy: -35.401 tors. eta vs tors. theta energy: -59.366 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: 4 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -635.376221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.376221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.376221 (E_RNA) where: Base-Base interactions energy: -446.197 where: short stacking energy: -195.145 Base-Backbone interact. energy: -0.290 local terms energy: -188.889314 where: bonds (distance) C4'-P energy: -37.004 bonds (distance) P-C4' energy: -32.373 flat angles C4'-P-C4' energy: -39.545 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -52.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -618.065417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.065417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.065417 (E_RNA) where: Base-Base interactions energy: -419.463 where: short stacking energy: -158.201 Base-Backbone interact. energy: -1.387 local terms energy: -197.215285 where: bonds (distance) C4'-P energy: -38.085 bonds (distance) P-C4' energy: -42.252 flat angles C4'-P-C4' energy: -43.464 flat angles P-C4'-P energy: -31.229 tors. eta vs tors. theta energy: -42.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -635.796926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.796926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.796926 (E_RNA) where: Base-Base interactions energy: -437.702 where: short stacking energy: -178.340 Base-Backbone interact. energy: -4.013 local terms energy: -194.082258 where: bonds (distance) C4'-P energy: -31.233 bonds (distance) P-C4' energy: -43.579 flat angles C4'-P-C4' energy: -38.664 flat angles P-C4'-P energy: -29.487 tors. eta vs tors. theta energy: -51.120 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: 7 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -561.428461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.428461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.428461 (E_RNA) where: Base-Base interactions energy: -385.081 where: short stacking energy: -155.770 Base-Backbone interact. energy: -1.840 local terms energy: -174.507439 where: bonds (distance) C4'-P energy: -33.767 bonds (distance) P-C4' energy: -32.368 flat angles C4'-P-C4' energy: -44.796 flat angles P-C4'-P energy: -22.709 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: 2 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -530.221225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.221225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.221225 (E_RNA) where: Base-Base interactions energy: -350.559 where: short stacking energy: -151.113 Base-Backbone interact. energy: -0.177 local terms energy: -179.485763 where: bonds (distance) C4'-P energy: -32.846 bonds (distance) P-C4' energy: -41.831 flat angles C4'-P-C4' energy: -39.147 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -41.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -483.156319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.156319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.156319 (E_RNA) where: Base-Base interactions energy: -331.285 where: short stacking energy: -138.281 Base-Backbone interact. energy: 0.622 local terms energy: -152.493689 where: bonds (distance) C4'-P energy: -36.940 bonds (distance) P-C4' energy: -32.018 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -29.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -400.841031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.841031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.841031 (E_RNA) where: Base-Base interactions energy: -264.015 where: short stacking energy: -111.328 Base-Backbone interact. energy: 0.447 local terms energy: -137.273593 where: bonds (distance) C4'-P energy: -30.956 bonds (distance) P-C4' energy: -33.390 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -19.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -302.090691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.090691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.090691 (E_RNA) where: Base-Base interactions energy: -163.582 where: short stacking energy: -85.368 Base-Backbone interact. energy: -0.223 local terms energy: -138.285700 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -37.404 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -18.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -699.001306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.001306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.001306 (E_RNA) where: Base-Base interactions energy: -492.609 where: short stacking energy: -206.158 Base-Backbone interact. energy: -1.167 local terms energy: -205.224498 where: bonds (distance) C4'-P energy: -35.664 bonds (distance) P-C4' energy: -43.160 flat angles C4'-P-C4' energy: -44.037 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -55.659 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: 9 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -680.644038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.644038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.644038 (E_RNA) where: Base-Base interactions energy: -485.783 where: short stacking energy: -197.485 Base-Backbone interact. energy: -0.096 local terms energy: -194.764467 where: bonds (distance) C4'-P energy: -41.626 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -39.830 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -55.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -630.659912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.659912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.659912 (E_RNA) where: Base-Base interactions energy: -428.195 where: short stacking energy: -189.269 Base-Backbone interact. energy: -0.930 local terms energy: -201.535458 where: bonds (distance) C4'-P energy: -36.183 bonds (distance) P-C4' energy: -45.269 flat angles C4'-P-C4' energy: -36.828 flat angles P-C4'-P energy: -29.790 tors. eta vs tors. theta energy: -53.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -625.000523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.000523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.000523 (E_RNA) where: Base-Base interactions energy: -445.776 where: short stacking energy: -179.703 Base-Backbone interact. energy: -1.585 local terms energy: -177.640322 where: bonds (distance) C4'-P energy: -35.342 bonds (distance) P-C4' energy: -33.318 flat angles C4'-P-C4' energy: -37.277 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -44.144 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: 1 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -626.314846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.314846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.314846 (E_RNA) where: Base-Base interactions energy: -426.208 where: short stacking energy: -184.195 Base-Backbone interact. energy: -1.498 local terms energy: -198.608298 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -43.161 flat angles C4'-P-C4' energy: -38.367 flat angles P-C4'-P energy: -28.320 tors. eta vs tors. theta energy: -58.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -546.004202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.004202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.004202 (E_RNA) where: Base-Base interactions energy: -371.680 where: short stacking energy: -160.534 Base-Backbone interact. energy: 0.427 local terms energy: -174.751307 where: bonds (distance) C4'-P energy: -42.483 bonds (distance) P-C4' energy: -33.542 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -42.403 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: 7, replica: 7 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -544.696945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.696945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.696945 (E_RNA) where: Base-Base interactions energy: -382.307 where: short stacking energy: -156.421 Base-Backbone interact. energy: 0.648 local terms energy: -163.037892 where: bonds (distance) C4'-P energy: -34.597 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -36.266 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -35.417 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: 3 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -482.848598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.848598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.848598 (E_RNA) where: Base-Base interactions energy: -317.180 where: short stacking energy: -154.361 Base-Backbone interact. energy: 0.621 local terms energy: -166.289502 where: bonds (distance) C4'-P energy: -30.513 bonds (distance) P-C4' energy: -36.049 flat angles C4'-P-C4' energy: -42.258 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -36.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -420.850837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.850837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.850837 (E_RNA) where: Base-Base interactions energy: -263.884 where: short stacking energy: -115.076 Base-Backbone interact. energy: 0.657 local terms energy: -157.624123 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -37.395 flat angles C4'-P-C4' energy: -39.962 flat angles P-C4'-P energy: -28.801 tors. eta vs tors. theta energy: -22.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -295.244672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.244672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.244672 (E_RNA) where: Base-Base interactions energy: -159.090 where: short stacking energy: -91.777 Base-Backbone interact. energy: -1.706 local terms energy: -134.448712 where: bonds (distance) C4'-P energy: -34.323 bonds (distance) P-C4' energy: -34.417 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -18.003 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: 1, replica: 9 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -688.757235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.757235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.757235 (E_RNA) where: Base-Base interactions energy: -484.815 where: short stacking energy: -195.176 Base-Backbone interact. energy: -0.157 local terms energy: -203.784917 where: bonds (distance) C4'-P energy: -36.125 bonds (distance) P-C4' energy: -33.294 flat angles C4'-P-C4' energy: -47.916 flat angles P-C4'-P energy: -32.637 tors. eta vs tors. theta energy: -53.812 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: 2, replica: 6 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -684.699930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.699930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.699930 (E_RNA) where: Base-Base interactions energy: -481.300 where: short stacking energy: -200.412 Base-Backbone interact. energy: -0.556 local terms energy: -202.844459 where: bonds (distance) C4'-P energy: -37.331 bonds (distance) P-C4' energy: -38.168 flat angles C4'-P-C4' energy: -46.312 flat angles P-C4'-P energy: -28.838 tors. eta vs tors. theta energy: -52.196 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: 10 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -660.651193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.651193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.651193 (E_RNA) where: Base-Base interactions energy: -465.252 where: short stacking energy: -180.385 Base-Backbone interact. energy: 1.379 local terms energy: -196.778444 where: bonds (distance) C4'-P energy: -30.713 bonds (distance) P-C4' energy: -39.983 flat angles C4'-P-C4' energy: -43.992 flat angles P-C4'-P energy: -33.284 tors. eta vs tors. theta energy: -48.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -630.726249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.726249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.726249 (E_RNA) where: Base-Base interactions energy: -422.154 where: short stacking energy: -185.565 Base-Backbone interact. energy: -0.408 local terms energy: -208.164463 where: bonds (distance) C4'-P energy: -40.167 bonds (distance) P-C4' energy: -42.956 flat angles C4'-P-C4' energy: -43.901 flat angles P-C4'-P energy: -28.485 tors. eta vs tors. theta energy: -52.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -604.608103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.608103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.608103 (E_RNA) where: Base-Base interactions energy: -410.703 where: short stacking energy: -188.265 Base-Backbone interact. energy: -1.267 local terms energy: -192.637744 where: bonds (distance) C4'-P energy: -31.630 bonds (distance) P-C4' energy: -41.204 flat angles C4'-P-C4' energy: -43.056 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -50.656 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: 2 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -582.586055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.586055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.586055 (E_RNA) where: Base-Base interactions energy: -379.902 where: short stacking energy: -160.755 Base-Backbone interact. energy: -0.734 local terms energy: -201.949863 where: bonds (distance) C4'-P energy: -38.951 bonds (distance) P-C4' energy: -43.685 flat angles C4'-P-C4' energy: -40.340 flat angles P-C4'-P energy: -29.686 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -554.087628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.087628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.087628 (E_RNA) where: Base-Base interactions energy: -399.730 where: short stacking energy: -181.777 Base-Backbone interact. energy: -0.221 local terms energy: -154.136998 where: bonds (distance) C4'-P energy: -31.334 bonds (distance) P-C4' energy: -19.215 flat angles C4'-P-C4' energy: -41.480 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -47.085 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: 3 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -457.004437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.004437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.004437 (E_RNA) where: Base-Base interactions energy: -296.390 where: short stacking energy: -133.588 Base-Backbone interact. energy: 1.786 local terms energy: -162.400190 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -39.872 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -30.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -409.716931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.716931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.716931 (E_RNA) where: Base-Base interactions energy: -266.596 where: short stacking energy: -103.924 Base-Backbone interact. energy: -1.611 local terms energy: -141.509792 where: bonds (distance) C4'-P energy: -30.994 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -25.742 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: 10, replica: 5 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -273.137632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.137632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.137632 (E_RNA) where: Base-Base interactions energy: -147.165 where: short stacking energy: -71.055 Base-Backbone interact. energy: -0.842 local terms energy: -125.131042 where: bonds (distance) C4'-P energy: -38.080 bonds (distance) P-C4' energy: -37.447 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -4.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -687.315548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.315548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.315548 (E_RNA) where: Base-Base interactions energy: -486.486 where: short stacking energy: -187.530 Base-Backbone interact. energy: -0.733 local terms energy: -200.096125 where: bonds (distance) C4'-P energy: -36.734 bonds (distance) P-C4' energy: -37.491 flat angles C4'-P-C4' energy: -39.306 flat angles P-C4'-P energy: -31.947 tors. eta vs tors. theta energy: -54.618 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: 6 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -665.200215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.200215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.200215 (E_RNA) where: Base-Base interactions energy: -473.460 where: short stacking energy: -197.864 Base-Backbone interact. energy: -0.555 local terms energy: -191.184798 where: bonds (distance) C4'-P energy: -36.535 bonds (distance) P-C4' energy: -36.178 flat angles C4'-P-C4' energy: -43.354 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -51.921 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: 3, replica: 10 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -656.182866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.182866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.182866 (E_RNA) where: Base-Base interactions energy: -457.451 where: short stacking energy: -185.345 Base-Backbone interact. energy: -0.568 local terms energy: -198.164309 where: bonds (distance) C4'-P energy: -39.821 bonds (distance) P-C4' energy: -37.295 flat angles C4'-P-C4' energy: -41.277 flat angles P-C4'-P energy: -29.354 tors. eta vs tors. theta energy: -50.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -612.400105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.400105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.400105 (E_RNA) where: Base-Base interactions energy: -431.958 where: short stacking energy: -189.625 Base-Backbone interact. energy: -0.178 local terms energy: -180.264141 where: bonds (distance) C4'-P energy: -37.693 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -38.035 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -50.000 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: 1 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -553.412456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.412456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.412456 (E_RNA) where: Base-Base interactions energy: -390.128 where: short stacking energy: -156.111 Base-Backbone interact. energy: -0.444 local terms energy: -162.840413 where: bonds (distance) C4'-P energy: -31.340 bonds (distance) P-C4' energy: -34.173 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -42.539 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: 2 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -578.219152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.219152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.219152 (E_RNA) where: Base-Base interactions energy: -385.086 where: short stacking energy: -172.568 Base-Backbone interact. energy: -0.824 local terms energy: -192.308899 where: bonds (distance) C4'-P energy: -34.794 bonds (distance) P-C4' energy: -37.889 flat angles C4'-P-C4' energy: -37.138 flat angles P-C4'-P energy: -27.689 tors. eta vs tors. theta energy: -54.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -564.294019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.294019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.294019 (E_RNA) where: Base-Base interactions energy: -390.331 where: short stacking energy: -150.515 Base-Backbone interact. energy: -0.305 local terms energy: -173.658110 where: bonds (distance) C4'-P energy: -36.690 bonds (distance) P-C4' energy: -34.546 flat angles C4'-P-C4' energy: -36.548 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -43.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -458.079244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.079244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.079244 (E_RNA) where: Base-Base interactions energy: -291.809 where: short stacking energy: -127.811 Base-Backbone interact. energy: -1.890 local terms energy: -164.379975 where: bonds (distance) C4'-P energy: -38.363 bonds (distance) P-C4' energy: -38.301 flat angles C4'-P-C4' energy: -35.432 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -33.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -460.990859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.990859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.990859 (E_RNA) where: Base-Base interactions energy: -303.741 where: short stacking energy: -130.378 Base-Backbone interact. energy: 0.002 local terms energy: -157.251537 where: bonds (distance) C4'-P energy: -33.802 bonds (distance) P-C4' energy: -41.055 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -31.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -281.694618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.694618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.694618 (E_RNA) where: Base-Base interactions energy: -171.226 where: short stacking energy: -90.598 Base-Backbone interact. energy: -1.751 local terms energy: -108.718017 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -33.101 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -15.465 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: 1, replica: 9 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -682.567237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.567237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.567237 (E_RNA) where: Base-Base interactions energy: -481.384 where: short stacking energy: -193.191 Base-Backbone interact. energy: -1.120 local terms energy: -200.063521 where: bonds (distance) C4'-P energy: -36.084 bonds (distance) P-C4' energy: -38.549 flat angles C4'-P-C4' energy: -43.968 flat angles P-C4'-P energy: -27.640 tors. eta vs tors. theta energy: -53.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -677.291267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.291267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.291267 (E_RNA) where: Base-Base interactions energy: -465.450 where: short stacking energy: -197.795 Base-Backbone interact. energy: -0.563 local terms energy: -211.278044 where: bonds (distance) C4'-P energy: -42.924 bonds (distance) P-C4' energy: -43.807 flat angles C4'-P-C4' energy: -39.416 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -58.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -657.213772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.213772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.213772 (E_RNA) where: Base-Base interactions energy: -466.692 where: short stacking energy: -180.938 Base-Backbone interact. energy: -0.531 local terms energy: -189.991240 where: bonds (distance) C4'-P energy: -33.692 bonds (distance) P-C4' energy: -40.651 flat angles C4'-P-C4' energy: -44.730 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -48.462 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: 150 Temperature: 1.050000 Total energy: -599.595854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.595854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.595854 (E_RNA) where: Base-Base interactions energy: -420.198 where: short stacking energy: -178.216 Base-Backbone interact. energy: -2.421 local terms energy: -176.976471 where: bonds (distance) C4'-P energy: -33.752 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -38.078 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -50.398 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: 5, replica: 1 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -573.940564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.940564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.940564 (E_RNA) where: Base-Base interactions energy: -404.680 where: short stacking energy: -176.834 Base-Backbone interact. energy: 0.490 local terms energy: -169.751357 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -35.391 flat angles C4'-P-C4' energy: -42.450 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -45.448 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: 2 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -567.189896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.189896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.189896 (E_RNA) where: Base-Base interactions energy: -385.922 where: short stacking energy: -157.905 Base-Backbone interact. energy: -0.977 local terms energy: -180.290768 where: bonds (distance) C4'-P energy: -39.487 bonds (distance) P-C4' energy: -37.078 flat angles C4'-P-C4' energy: -35.399 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -45.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -539.084739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.084739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.084739 (E_RNA) where: Base-Base interactions energy: -370.545 where: short stacking energy: -165.049 Base-Backbone interact. energy: -1.829 local terms energy: -166.710909 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -35.587 flat angles C4'-P-C4' energy: -41.984 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -40.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -461.976881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.976881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.976881 (E_RNA) where: Base-Base interactions energy: -315.106 where: short stacking energy: -129.531 Base-Backbone interact. energy: -0.249 local terms energy: -146.622250 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -29.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -468.219401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.219401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.219401 (E_RNA) where: Base-Base interactions energy: -301.226 where: short stacking energy: -141.027 Base-Backbone interact. energy: -1.040 local terms energy: -165.953063 where: bonds (distance) C4'-P energy: -35.626 bonds (distance) P-C4' energy: -41.296 flat angles C4'-P-C4' energy: -39.362 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -34.706 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: 5 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -318.273823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.273823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.273823 (E_RNA) where: Base-Base interactions energy: -184.525 where: short stacking energy: -89.833 Base-Backbone interact. energy: -0.688 local terms energy: -133.060118 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -35.047 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -19.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -679.520643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.520643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.520643 (E_RNA) where: Base-Base interactions energy: -469.750 where: short stacking energy: -200.382 Base-Backbone interact. energy: -0.666 local terms energy: -209.104907 where: bonds (distance) C4'-P energy: -37.509 bonds (distance) P-C4' energy: -37.183 flat angles C4'-P-C4' energy: -43.145 flat angles P-C4'-P energy: -31.791 tors. eta vs tors. theta energy: -59.477 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: 6 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -687.163506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.163506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.163506 (E_RNA) where: Base-Base interactions energy: -490.593 where: short stacking energy: -215.072 Base-Backbone interact. energy: -0.629 local terms energy: -195.941692 where: bonds (distance) C4'-P energy: -32.679 bonds (distance) P-C4' energy: -35.679 flat angles C4'-P-C4' energy: -39.200 flat angles P-C4'-P energy: -28.855 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: 3, replica: 10 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -662.161995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.161995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.161995 (E_RNA) where: Base-Base interactions energy: -472.487 where: short stacking energy: -192.625 Base-Backbone interact. energy: -0.244 local terms energy: -189.430728 where: bonds (distance) C4'-P energy: -33.500 bonds (distance) P-C4' energy: -38.877 flat angles C4'-P-C4' energy: -38.511 flat angles P-C4'-P energy: -28.090 tors. eta vs tors. theta energy: -50.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -597.485314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.485314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.485314 (E_RNA) where: Base-Base interactions energy: -424.738 where: short stacking energy: -173.701 Base-Backbone interact. energy: -1.332 local terms energy: -171.416065 where: bonds (distance) C4'-P energy: -32.534 bonds (distance) P-C4' energy: -38.826 flat angles C4'-P-C4' energy: -35.124 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -47.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -578.371374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.371374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.371374 (E_RNA) where: Base-Base interactions energy: -401.470 where: short stacking energy: -168.936 Base-Backbone interact. energy: -1.833 local terms energy: -175.069190 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -42.801 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -28.352 tors. eta vs tors. theta energy: -39.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -566.051178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.051178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.051178 (E_RNA) where: Base-Base interactions energy: -389.322 where: short stacking energy: -164.757 Base-Backbone interact. energy: -0.105 local terms energy: -176.623709 where: bonds (distance) C4'-P energy: -37.244 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -36.172 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -48.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -534.853912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.853912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.853912 (E_RNA) where: Base-Base interactions energy: -365.036 where: short stacking energy: -150.643 Base-Backbone interact. energy: -0.553 local terms energy: -169.264292 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -40.157 flat angles C4'-P-C4' energy: -46.085 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -35.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -469.960997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.960997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.960997 (E_RNA) where: Base-Base interactions energy: -314.299 where: short stacking energy: -142.764 Base-Backbone interact. energy: 0.723 local terms energy: -156.384839 where: bonds (distance) C4'-P energy: -31.533 bonds (distance) P-C4' energy: -32.053 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -35.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -469.063794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.063794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.063794 (E_RNA) where: Base-Base interactions energy: -317.829 where: short stacking energy: -141.090 Base-Backbone interact. energy: -0.316 local terms energy: -150.918880 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -37.423 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -33.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -291.780279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.780279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.780279 (E_RNA) where: Base-Base interactions energy: -167.620 where: short stacking energy: -97.771 Base-Backbone interact. energy: -0.118 local terms energy: -124.042927 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -36.972 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -14.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -726.033018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.033018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.033018 (E_RNA) where: Base-Base interactions energy: -502.494 where: short stacking energy: -216.788 Base-Backbone interact. energy: -0.858 local terms energy: -222.681096 where: bonds (distance) C4'-P energy: -35.212 bonds (distance) P-C4' energy: -43.871 flat angles C4'-P-C4' energy: -50.184 flat angles P-C4'-P energy: -30.660 tors. eta vs tors. theta energy: -62.755 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: 2, replica: 9 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -685.170695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.170695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.170695 (E_RNA) where: Base-Base interactions energy: -476.900 where: short stacking energy: -201.164 Base-Backbone interact. energy: -0.226 local terms energy: -208.044554 where: bonds (distance) C4'-P energy: -34.796 bonds (distance) P-C4' energy: -35.800 flat angles C4'-P-C4' energy: -41.461 flat angles P-C4'-P energy: -33.015 tors. eta vs tors. theta energy: -62.973 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: 10 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -671.285346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.285346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.285346 (E_RNA) where: Base-Base interactions energy: -470.169 where: short stacking energy: -190.130 Base-Backbone interact. energy: -0.374 local terms energy: -200.742930 where: bonds (distance) C4'-P energy: -34.275 bonds (distance) P-C4' energy: -38.290 flat angles C4'-P-C4' energy: -45.223 flat angles P-C4'-P energy: -31.064 tors. eta vs tors. theta energy: -51.892 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: 152 Temperature: 1.050000 Total energy: -620.860015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.860015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.860015 (E_RNA) where: Base-Base interactions energy: -422.570 where: short stacking energy: -189.637 Base-Backbone interact. energy: 0.468 local terms energy: -198.757788 where: bonds (distance) C4'-P energy: -37.975 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -36.496 flat angles P-C4'-P energy: -35.713 tors. eta vs tors. theta energy: -58.694 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: 152 Temperature: 1.100000 Total energy: -594.689734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.689734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.689734 (E_RNA) where: Base-Base interactions energy: -412.922 where: short stacking energy: -177.262 Base-Backbone interact. energy: -1.459 local terms energy: -180.308966 where: bonds (distance) C4'-P energy: -32.420 bonds (distance) P-C4' energy: -32.655 flat angles C4'-P-C4' energy: -38.748 flat angles P-C4'-P energy: -27.936 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -571.162343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.162343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.162343 (E_RNA) where: Base-Base interactions energy: -381.678 where: short stacking energy: -166.446 Base-Backbone interact. energy: -0.030 local terms energy: -189.454050 where: bonds (distance) C4'-P energy: -42.052 bonds (distance) P-C4' energy: -41.878 flat angles C4'-P-C4' energy: -35.114 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -43.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -536.968592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.968592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.968592 (E_RNA) where: Base-Base interactions energy: -381.264 where: short stacking energy: -156.505 Base-Backbone interact. energy: 0.285 local terms energy: -155.989475 where: bonds (distance) C4'-P energy: -32.607 bonds (distance) P-C4' energy: -37.761 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -43.372 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: 3 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -472.361010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.361010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.361010 (E_RNA) where: Base-Base interactions energy: -303.271 where: short stacking energy: -139.455 Base-Backbone interact. energy: -1.035 local terms energy: -168.055402 where: bonds (distance) C4'-P energy: -39.562 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -35.432 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -39.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -444.457234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.457234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.457234 (E_RNA) where: Base-Base interactions energy: -302.670 where: short stacking energy: -115.095 Base-Backbone interact. energy: -0.023 local terms energy: -141.763796 where: bonds (distance) C4'-P energy: -31.151 bonds (distance) P-C4' energy: -34.565 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -22.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -294.416206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.416206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.416206 (E_RNA) where: Base-Base interactions energy: -169.412 where: short stacking energy: -83.560 Base-Backbone interact. energy: -0.357 local terms energy: -124.646422 where: bonds (distance) C4'-P energy: -32.726 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: -16.014 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: 1, replica: 6 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -703.197406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.197406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.197406 (E_RNA) where: Base-Base interactions energy: -492.185 where: short stacking energy: -211.377 Base-Backbone interact. energy: -0.101 local terms energy: -210.911498 where: bonds (distance) C4'-P energy: -35.624 bonds (distance) P-C4' energy: -38.973 flat angles C4'-P-C4' energy: -46.004 flat angles P-C4'-P energy: -29.701 tors. eta vs tors. theta energy: -60.609 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: 10 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -678.108625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.108625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.108625 (E_RNA) where: Base-Base interactions energy: -475.838 where: short stacking energy: -198.904 Base-Backbone interact. energy: -0.420 local terms energy: -201.850705 where: bonds (distance) C4'-P energy: -39.030 bonds (distance) P-C4' energy: -36.515 flat angles C4'-P-C4' energy: -45.827 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -56.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -679.034449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.034449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.034449 (E_RNA) where: Base-Base interactions energy: -463.819 where: short stacking energy: -195.137 Base-Backbone interact. energy: -0.523 local terms energy: -214.691923 where: bonds (distance) C4'-P energy: -43.858 bonds (distance) P-C4' energy: -37.252 flat angles C4'-P-C4' energy: -45.996 flat angles P-C4'-P energy: -27.888 tors. eta vs tors. theta energy: -59.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -613.027392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.027392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.027392 (E_RNA) where: Base-Base interactions energy: -418.028 where: short stacking energy: -181.933 Base-Backbone interact. energy: -1.571 local terms energy: -193.428098 where: bonds (distance) C4'-P energy: -32.069 bonds (distance) P-C4' energy: -35.661 flat angles C4'-P-C4' energy: -43.953 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -54.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -576.665062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.665062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.665062 (E_RNA) where: Base-Base interactions energy: -404.474 where: short stacking energy: -162.252 Base-Backbone interact. energy: -0.346 local terms energy: -171.844741 where: bonds (distance) C4'-P energy: -30.999 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -39.477 flat angles P-C4'-P energy: -29.020 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -554.350428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.350428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.350428 (E_RNA) where: Base-Base interactions energy: -394.945 where: short stacking energy: -170.909 Base-Backbone interact. energy: -0.739 local terms energy: -158.666611 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -39.243 flat angles P-C4'-P energy: -28.584 tors. eta vs tors. theta energy: -42.712 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: 7 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -555.567791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.567791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.567791 (E_RNA) where: Base-Base interactions energy: -381.724 where: short stacking energy: -165.992 Base-Backbone interact. energy: 1.578 local terms energy: -175.421413 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -33.289 flat angles C4'-P-C4' energy: -41.019 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -46.557 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: 3 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -424.185384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.185384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.185384 (E_RNA) where: Base-Base interactions energy: -306.543 where: short stacking energy: -129.766 Base-Backbone interact. energy: -0.662 local terms energy: -116.980958 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -15.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -447.539292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.539292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.539292 (E_RNA) where: Base-Base interactions energy: -307.861 where: short stacking energy: -142.183 Base-Backbone interact. energy: 3.146 local terms energy: -142.824044 where: bonds (distance) C4'-P energy: -34.826 bonds (distance) P-C4' energy: -17.010 flat angles C4'-P-C4' energy: -36.442 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -34.984 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: 5 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -277.501011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.501011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.501011 (E_RNA) where: Base-Base interactions energy: -154.002 where: short stacking energy: -74.730 Base-Backbone interact. energy: 0.254 local terms energy: -123.753744 where: bonds (distance) C4'-P energy: -34.764 bonds (distance) P-C4' energy: -36.378 flat angles C4'-P-C4' energy: -20.673 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -6.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -696.071029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.071029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.071029 (E_RNA) where: Base-Base interactions energy: -483.634 where: short stacking energy: -201.143 Base-Backbone interact. energy: -0.276 local terms energy: -212.160794 where: bonds (distance) C4'-P energy: -36.042 bonds (distance) P-C4' energy: -41.966 flat angles C4'-P-C4' energy: -47.764 flat angles P-C4'-P energy: -33.074 tors. eta vs tors. theta energy: -53.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -695.513995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.513995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.513995 (E_RNA) where: Base-Base interactions energy: -489.706 where: short stacking energy: -209.355 Base-Backbone interact. energy: -0.656 local terms energy: -205.152150 where: bonds (distance) C4'-P energy: -32.707 bonds (distance) P-C4' energy: -44.053 flat angles C4'-P-C4' energy: -43.932 flat angles P-C4'-P energy: -27.569 tors. eta vs tors. theta energy: -56.891 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: 4 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -633.426188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.426188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.426188 (E_RNA) where: Base-Base interactions energy: -432.622 where: short stacking energy: -185.731 Base-Backbone interact. energy: -0.344 local terms energy: -200.460330 where: bonds (distance) C4'-P energy: -39.894 bonds (distance) P-C4' energy: -41.345 flat angles C4'-P-C4' energy: -38.454 flat angles P-C4'-P energy: -30.598 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -654.414712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.414712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.414712 (E_RNA) where: Base-Base interactions energy: -469.642 where: short stacking energy: -196.925 Base-Backbone interact. energy: -0.184 local terms energy: -184.589064 where: bonds (distance) C4'-P energy: -38.434 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -36.666 flat angles P-C4'-P energy: -29.555 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: 5, replica: 1 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -548.503848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.503848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.503848 (E_RNA) where: Base-Base interactions energy: -375.459 where: short stacking energy: -170.963 Base-Backbone interact. energy: -0.162 local terms energy: -172.882592 where: bonds (distance) C4'-P energy: -32.643 bonds (distance) P-C4' energy: -38.210 flat angles C4'-P-C4' energy: -37.799 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -42.939 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: 154 Temperature: 1.150000 Total energy: -572.447927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.447927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.447927 (E_RNA) where: Base-Base interactions energy: -402.144 where: short stacking energy: -169.404 Base-Backbone interact. energy: -0.018 local terms energy: -170.285726 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -41.380 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -47.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -536.736609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.736609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.736609 (E_RNA) where: Base-Base interactions energy: -372.759 where: short stacking energy: -160.505 Base-Backbone interact. energy: 1.678 local terms energy: -165.655353 where: bonds (distance) C4'-P energy: -35.942 bonds (distance) P-C4' energy: -34.880 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -40.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -444.452266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.452266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.452266 (E_RNA) where: Base-Base interactions energy: -301.520 where: short stacking energy: -130.065 Base-Backbone interact. energy: 5.560 local terms energy: -148.491607 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -40.743 flat angles C4'-P-C4' energy: -34.978 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -31.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -449.386543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.386543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.386543 (E_RNA) where: Base-Base interactions energy: -312.781 where: short stacking energy: -130.054 Base-Backbone interact. energy: -0.802 local terms energy: -135.803470 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -34.394 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -12.094 tors. eta vs tors. theta energy: -27.968 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: 5 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -276.304572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.304572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.304572 (E_RNA) where: Base-Base interactions energy: -166.974 where: short stacking energy: -88.905 Base-Backbone interact. energy: 0.338 local terms energy: -109.668334 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -35.930 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -15.751 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: 1, replica: 10 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -678.754049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.754049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.754049 (E_RNA) where: Base-Base interactions energy: -482.385 where: short stacking energy: -193.477 Base-Backbone interact. energy: 1.086 local terms energy: -197.454607 where: bonds (distance) C4'-P energy: -34.364 bonds (distance) P-C4' energy: -44.039 flat angles C4'-P-C4' energy: -43.669 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -48.794 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: 2, replica: 4 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -634.275452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.275452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.275452 (E_RNA) where: Base-Base interactions energy: -439.874 where: short stacking energy: -190.555 Base-Backbone interact. energy: -0.120 local terms energy: -194.281899 where: bonds (distance) C4'-P energy: -38.939 bonds (distance) P-C4' energy: -31.543 flat angles C4'-P-C4' energy: -42.667 flat angles P-C4'-P energy: -29.137 tors. eta vs tors. theta energy: -51.995 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: 6 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -664.292802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.292802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.292802 (E_RNA) where: Base-Base interactions energy: -464.600 where: short stacking energy: -196.389 Base-Backbone interact. energy: 0.752 local terms energy: -200.445048 where: bonds (distance) C4'-P energy: -36.378 bonds (distance) P-C4' energy: -36.736 flat angles C4'-P-C4' energy: -43.579 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -57.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -652.757254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.757254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.757254 (E_RNA) where: Base-Base interactions energy: -461.057 where: short stacking energy: -189.354 Base-Backbone interact. energy: -0.764 local terms energy: -190.935428 where: bonds (distance) C4'-P energy: -32.116 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -45.342 flat angles P-C4'-P energy: -31.855 tors. eta vs tors. theta energy: -53.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -556.922980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.922980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.922980 (E_RNA) where: Base-Base interactions energy: -382.555 where: short stacking energy: -171.666 Base-Backbone interact. energy: 0.539 local terms energy: -174.906332 where: bonds (distance) C4'-P energy: -37.313 bonds (distance) P-C4' energy: -34.881 flat angles C4'-P-C4' energy: -35.398 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -559.340708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.340708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.340708 (E_RNA) where: Base-Base interactions energy: -391.285 where: short stacking energy: -168.156 Base-Backbone interact. energy: 2.175 local terms energy: -170.230043 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -37.567 flat angles C4'-P-C4' energy: -35.031 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -42.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -546.483350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.483350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.483350 (E_RNA) where: Base-Base interactions energy: -365.544 where: short stacking energy: -160.660 Base-Backbone interact. energy: -0.401 local terms energy: -180.538213 where: bonds (distance) C4'-P energy: -33.169 bonds (distance) P-C4' energy: -38.127 flat angles C4'-P-C4' energy: -35.416 flat angles P-C4'-P energy: -29.892 tors. eta vs tors. theta energy: -43.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -455.267919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.267919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.267919 (E_RNA) where: Base-Base interactions energy: -305.040 where: short stacking energy: -129.892 Base-Backbone interact. energy: -0.301 local terms energy: -149.927177 where: bonds (distance) C4'-P energy: -33.322 bonds (distance) P-C4' energy: -37.196 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -28.745 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: 9, replica: 3 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -425.318283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.318283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.318283 (E_RNA) where: Base-Base interactions energy: -277.432 where: short stacking energy: -119.116 Base-Backbone interact. energy: 0.646 local terms energy: -148.532247 where: bonds (distance) C4'-P energy: -31.533 bonds (distance) P-C4' energy: -38.495 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -29.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -316.717996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.717996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.717996 (E_RNA) where: Base-Base interactions energy: -190.394 where: short stacking energy: -114.024 Base-Backbone interact. energy: -0.955 local terms energy: -125.368772 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -33.830 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -16.680 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: 10 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -695.735712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.735712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.735712 (E_RNA) where: Base-Base interactions energy: -487.856 where: short stacking energy: -202.069 Base-Backbone interact. energy: -2.034 local terms energy: -205.845372 where: bonds (distance) C4'-P energy: -34.256 bonds (distance) P-C4' energy: -45.262 flat angles C4'-P-C4' energy: -44.007 flat angles P-C4'-P energy: -29.810 tors. eta vs tors. theta energy: -52.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -637.164026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.164026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.164026 (E_RNA) where: Base-Base interactions energy: -437.952 where: short stacking energy: -192.528 Base-Backbone interact. energy: -0.964 local terms energy: -198.248539 where: bonds (distance) C4'-P energy: -35.654 bonds (distance) P-C4' energy: -40.799 flat angles C4'-P-C4' energy: -41.625 flat angles P-C4'-P energy: -29.913 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -643.353637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.353637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.353637 (E_RNA) where: Base-Base interactions energy: -459.688 where: short stacking energy: -174.698 Base-Backbone interact. energy: 1.105 local terms energy: -184.770485 where: bonds (distance) C4'-P energy: -36.365 bonds (distance) P-C4' energy: -31.874 flat angles C4'-P-C4' energy: -42.633 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -48.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -653.780960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.780960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.780960 (E_RNA) where: Base-Base interactions energy: -470.138 where: short stacking energy: -194.467 Base-Backbone interact. energy: 1.186 local terms energy: -184.829721 where: bonds (distance) C4'-P energy: -38.375 bonds (distance) P-C4' energy: -33.533 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -29.456 tors. eta vs tors. theta energy: -52.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -558.670526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.670526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.670526 (E_RNA) where: Base-Base interactions energy: -374.521 where: short stacking energy: -169.038 Base-Backbone interact. energy: 2.248 local terms energy: -186.397527 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -40.967 flat angles C4'-P-C4' energy: -38.962 flat angles P-C4'-P energy: -34.827 tors. eta vs tors. theta energy: -47.263 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: 7 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -557.519034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.519034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.519034 (E_RNA) where: Base-Base interactions energy: -376.948 where: short stacking energy: -165.523 Base-Backbone interact. energy: -0.896 local terms energy: -179.675322 where: bonds (distance) C4'-P energy: -32.350 bonds (distance) P-C4' energy: -39.191 flat angles C4'-P-C4' energy: -45.858 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -38.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -549.706881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.706881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.706881 (E_RNA) where: Base-Base interactions energy: -385.133 where: short stacking energy: -177.809 Base-Backbone interact. energy: -0.012 local terms energy: -164.562221 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -35.952 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -51.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -466.255546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.255546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.255546 (E_RNA) where: Base-Base interactions energy: -317.096 where: short stacking energy: -141.947 Base-Backbone interact. energy: 0.710 local terms energy: -149.870120 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -33.597 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -32.465 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: 3 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -451.772217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.772217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.772217 (E_RNA) where: Base-Base interactions energy: -287.605 where: short stacking energy: -138.353 Base-Backbone interact. energy: -1.835 local terms energy: -162.332058 where: bonds (distance) C4'-P energy: -30.042 bonds (distance) P-C4' energy: -38.660 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -36.074 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: 5 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -297.037392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.037392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.037392 (E_RNA) where: Base-Base interactions energy: -166.051 where: short stacking energy: -92.344 Base-Backbone interact. energy: -0.151 local terms energy: -130.836112 where: bonds (distance) C4'-P energy: -33.299 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -15.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -689.008179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.008179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.008179 (E_RNA) where: Base-Base interactions energy: -482.943 where: short stacking energy: -197.208 Base-Backbone interact. energy: -0.720 local terms energy: -205.344809 where: bonds (distance) C4'-P energy: -34.466 bonds (distance) P-C4' energy: -39.093 flat angles C4'-P-C4' energy: -45.503 flat angles P-C4'-P energy: -30.737 tors. eta vs tors. theta energy: -55.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -676.628641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.628641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.628641 (E_RNA) where: Base-Base interactions energy: -479.328 where: short stacking energy: -196.681 Base-Backbone interact. energy: -0.122 local terms energy: -197.178592 where: bonds (distance) C4'-P energy: -42.271 bonds (distance) P-C4' energy: -36.355 flat angles C4'-P-C4' energy: -40.518 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -56.396 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: 157 Temperature: 1.000000 Total energy: -646.034476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.034476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.034476 (E_RNA) where: Base-Base interactions energy: -453.110 where: short stacking energy: -198.716 Base-Backbone interact. energy: -1.552 local terms energy: -191.372129 where: bonds (distance) C4'-P energy: -36.754 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -41.333 flat angles P-C4'-P energy: -28.142 tors. eta vs tors. theta energy: -53.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -656.058022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.058022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.058022 (E_RNA) where: Base-Base interactions energy: -453.601 where: short stacking energy: -196.489 Base-Backbone interact. energy: -0.240 local terms energy: -202.217114 where: bonds (distance) C4'-P energy: -40.956 bonds (distance) P-C4' energy: -41.831 flat angles C4'-P-C4' energy: -39.438 flat angles P-C4'-P energy: -28.829 tors. eta vs tors. theta energy: -51.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -561.658769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.658769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.658769 (E_RNA) where: Base-Base interactions energy: -385.423 where: short stacking energy: -167.133 Base-Backbone interact. energy: -0.231 local terms energy: -176.004685 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -39.545 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -34.863 tors. eta vs tors. theta energy: -42.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -565.024037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.024037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.024037 (E_RNA) where: Base-Base interactions energy: -378.473 where: short stacking energy: -166.167 Base-Backbone interact. energy: -0.146 local terms energy: -186.405953 where: bonds (distance) C4'-P energy: -31.417 bonds (distance) P-C4' energy: -38.005 flat angles C4'-P-C4' energy: -38.479 flat angles P-C4'-P energy: -27.375 tors. eta vs tors. theta energy: -51.130 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: 7 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -526.222528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.222528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.222528 (E_RNA) where: Base-Base interactions energy: -338.282 where: short stacking energy: -161.991 Base-Backbone interact. energy: 0.406 local terms energy: -188.346469 where: bonds (distance) C4'-P energy: -33.873 bonds (distance) P-C4' energy: -41.090 flat angles C4'-P-C4' energy: -41.935 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -47.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -477.859202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.859202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.859202 (E_RNA) where: Base-Base interactions energy: -311.497 where: short stacking energy: -141.584 Base-Backbone interact. energy: -0.791 local terms energy: -165.571773 where: bonds (distance) C4'-P energy: -39.051 bonds (distance) P-C4' energy: -32.446 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -29.675 tors. eta vs tors. theta energy: -30.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -389.383797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.383797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.383797 (E_RNA) where: Base-Base interactions energy: -260.236 where: short stacking energy: -102.314 Base-Backbone interact. energy: -0.887 local terms energy: -128.260467 where: bonds (distance) C4'-P energy: -30.198 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -20.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -281.965169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.965169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.965169 (E_RNA) where: Base-Base interactions energy: -151.824 where: short stacking energy: -80.636 Base-Backbone interact. energy: 2.637 local terms energy: -132.777428 where: bonds (distance) C4'-P energy: -30.210 bonds (distance) P-C4' energy: -34.600 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -11.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -693.885871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.885871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.885871 (E_RNA) where: Base-Base interactions energy: -471.819 where: short stacking energy: -203.751 Base-Backbone interact. energy: -2.891 local terms energy: -219.175107 where: bonds (distance) C4'-P energy: -39.320 bonds (distance) P-C4' energy: -44.270 flat angles C4'-P-C4' energy: -47.672 flat angles P-C4'-P energy: -30.813 tors. eta vs tors. theta energy: -57.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -685.035367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.035367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.035367 (E_RNA) where: Base-Base interactions energy: -479.142 where: short stacking energy: -204.052 Base-Backbone interact. energy: -1.275 local terms energy: -204.617965 where: bonds (distance) C4'-P energy: -38.040 bonds (distance) P-C4' energy: -38.084 flat angles C4'-P-C4' energy: -44.961 flat angles P-C4'-P energy: -31.920 tors. eta vs tors. theta energy: -51.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -664.301102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.301102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.301102 (E_RNA) where: Base-Base interactions energy: -467.759 where: short stacking energy: -196.008 Base-Backbone interact. energy: 0.505 local terms energy: -197.047285 where: bonds (distance) C4'-P energy: -37.431 bonds (distance) P-C4' energy: -35.013 flat angles C4'-P-C4' energy: -45.156 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -54.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -631.168541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.168541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.168541 (E_RNA) where: Base-Base interactions energy: -442.699 where: short stacking energy: -187.725 Base-Backbone interact. energy: -2.293 local terms energy: -186.177390 where: bonds (distance) C4'-P energy: -34.865 bonds (distance) P-C4' energy: -33.220 flat angles C4'-P-C4' energy: -39.998 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -51.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -556.288073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.288073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.288073 (E_RNA) where: Base-Base interactions energy: -379.864 where: short stacking energy: -157.360 Base-Backbone interact. energy: -0.509 local terms energy: -175.914886 where: bonds (distance) C4'-P energy: -34.175 bonds (distance) P-C4' energy: -37.217 flat angles C4'-P-C4' energy: -40.390 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -37.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -556.092614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.092614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.092614 (E_RNA) where: Base-Base interactions energy: -375.423 where: short stacking energy: -171.978 Base-Backbone interact. energy: -0.102 local terms energy: -180.566946 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -42.618 flat angles C4'-P-C4' energy: -37.005 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -50.932 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: 7 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -508.986835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.986835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.986835 (E_RNA) where: Base-Base interactions energy: -339.787 where: short stacking energy: -134.339 Base-Backbone interact. energy: 0.085 local terms energy: -169.284929 where: bonds (distance) C4'-P energy: -39.900 bonds (distance) P-C4' energy: -36.863 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -34.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -455.105132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.105132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.105132 (E_RNA) where: Base-Base interactions energy: -303.754 where: short stacking energy: -131.177 Base-Backbone interact. energy: 0.035 local terms energy: -151.387036 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -34.126 flat angles C4'-P-C4' energy: -35.405 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -34.749 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: 9, replica: 3 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -414.164052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.164052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.164052 (E_RNA) where: Base-Base interactions energy: -276.802 where: short stacking energy: -112.968 Base-Backbone interact. energy: 0.192 local terms energy: -137.554455 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -35.686 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -27.417 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: 10, replica: 5 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -303.422382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.422382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.422382 (E_RNA) where: Base-Base interactions energy: -182.021 where: short stacking energy: -99.044 Base-Backbone interact. energy: -2.322 local terms energy: -119.079188 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -33.609 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -15.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -684.775192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.775192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.775192 (E_RNA) where: Base-Base interactions energy: -470.433 where: short stacking energy: -205.045 Base-Backbone interact. energy: -0.527 local terms energy: -213.815360 where: bonds (distance) C4'-P energy: -40.934 bonds (distance) P-C4' energy: -42.107 flat angles C4'-P-C4' energy: -37.033 flat angles P-C4'-P energy: -29.349 tors. eta vs tors. theta energy: -64.393 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: 10 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -683.050344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.050344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.050344 (E_RNA) where: Base-Base interactions energy: -477.450 where: short stacking energy: -199.301 Base-Backbone interact. energy: -0.448 local terms energy: -205.152114 where: bonds (distance) C4'-P energy: -38.021 bonds (distance) P-C4' energy: -38.489 flat angles C4'-P-C4' energy: -44.577 flat angles P-C4'-P energy: -27.913 tors. eta vs tors. theta energy: -56.152 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: 6 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -658.562239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.562239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.562239 (E_RNA) where: Base-Base interactions energy: -466.766 where: short stacking energy: -192.644 Base-Backbone interact. energy: -0.292 local terms energy: -191.503514 where: bonds (distance) C4'-P energy: -41.616 bonds (distance) P-C4' energy: -35.164 flat angles C4'-P-C4' energy: -37.602 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -53.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -622.214395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.214395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.214395 (E_RNA) where: Base-Base interactions energy: -438.525 where: short stacking energy: -175.548 Base-Backbone interact. energy: -1.310 local terms energy: -182.379255 where: bonds (distance) C4'-P energy: -30.982 bonds (distance) P-C4' energy: -33.344 flat angles C4'-P-C4' energy: -41.922 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -51.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -570.247522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.247522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.247522 (E_RNA) where: Base-Base interactions energy: -394.477 where: short stacking energy: -166.586 Base-Backbone interact. energy: -0.597 local terms energy: -175.173968 where: bonds (distance) C4'-P energy: -39.933 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -36.603 flat angles P-C4'-P energy: -30.822 tors. eta vs tors. theta energy: -38.967 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: 6, replica: 7 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -530.062399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.062399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.062399 (E_RNA) where: Base-Base interactions energy: -361.376 where: short stacking energy: -148.904 Base-Backbone interact. energy: 0.048 local terms energy: -168.734644 where: bonds (distance) C4'-P energy: -37.875 bonds (distance) P-C4' energy: -35.891 flat angles C4'-P-C4' energy: -35.254 flat angles P-C4'-P energy: -27.811 tors. eta vs tors. theta energy: -31.904 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: 2 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -532.271267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.271267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.271267 (E_RNA) where: Base-Base interactions energy: -364.045 where: short stacking energy: -149.016 Base-Backbone interact. energy: 0.141 local terms energy: -168.366566 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -38.847 flat angles C4'-P-C4' energy: -39.647 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -39.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -463.703422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.703422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.703422 (E_RNA) where: Base-Base interactions energy: -319.400 where: short stacking energy: -134.945 Base-Backbone interact. energy: 0.210 local terms energy: -144.513542 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -34.321 flat angles C4'-P-C4' energy: -35.437 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -31.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -386.257672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.257672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.257672 (E_RNA) where: Base-Base interactions energy: -239.584 where: short stacking energy: -113.761 Base-Backbone interact. energy: -0.460 local terms energy: -146.213540 where: bonds (distance) C4'-P energy: -36.492 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -30.758 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: 5 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -288.967202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.967202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.967202 (E_RNA) where: Base-Base interactions energy: -157.359 where: short stacking energy: -79.060 Base-Backbone interact. energy: 2.863 local terms energy: -134.471371 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -37.732 flat angles C4'-P-C4' energy: -35.120 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -5.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -695.506683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.506683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.506683 (E_RNA) where: Base-Base interactions energy: -496.075 where: short stacking energy: -196.634 Base-Backbone interact. energy: -0.346 local terms energy: -199.086007 where: bonds (distance) C4'-P energy: -33.576 bonds (distance) P-C4' energy: -36.680 flat angles C4'-P-C4' energy: -43.969 flat angles P-C4'-P energy: -28.534 tors. eta vs tors. theta energy: -56.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -674.695572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.695572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.695572 (E_RNA) where: Base-Base interactions energy: -466.310 where: short stacking energy: -202.668 Base-Backbone interact. energy: -1.809 local terms energy: -206.576768 where: bonds (distance) C4'-P energy: -36.513 bonds (distance) P-C4' energy: -40.497 flat angles C4'-P-C4' energy: -48.226 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -57.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -655.324400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.324400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.324400 (E_RNA) where: Base-Base interactions energy: -470.506 where: short stacking energy: -192.837 Base-Backbone interact. energy: -0.654 local terms energy: -184.164021 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -34.237 flat angles C4'-P-C4' energy: -39.903 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -54.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -626.964929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.964929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.964929 (E_RNA) where: Base-Base interactions energy: -436.835 where: short stacking energy: -192.706 Base-Backbone interact. energy: -0.932 local terms energy: -189.198053 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -38.374 flat angles C4'-P-C4' energy: -38.313 flat angles P-C4'-P energy: -29.469 tors. eta vs tors. theta energy: -54.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -574.140187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.140187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.140187 (E_RNA) where: Base-Base interactions energy: -395.139 where: short stacking energy: -166.936 Base-Backbone interact. energy: 1.163 local terms energy: -180.163993 where: bonds (distance) C4'-P energy: -35.947 bonds (distance) P-C4' energy: -38.789 flat angles C4'-P-C4' energy: -37.163 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -47.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -537.113569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.113569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.113569 (E_RNA) where: Base-Base interactions energy: -357.360 where: short stacking energy: -151.284 Base-Backbone interact. energy: -0.331 local terms energy: -179.423151 where: bonds (distance) C4'-P energy: -30.857 bonds (distance) P-C4' energy: -37.700 flat angles C4'-P-C4' energy: -40.711 flat angles P-C4'-P energy: -30.066 tors. eta vs tors. theta energy: -40.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -556.537470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.537470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.537470 (E_RNA) where: Base-Base interactions energy: -384.408 where: short stacking energy: -173.430 Base-Backbone interact. energy: 0.152 local terms energy: -172.281477 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -34.994 flat angles C4'-P-C4' energy: -37.559 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -52.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -416.583911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.583911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.583911 (E_RNA) where: Base-Base interactions energy: -270.678 where: short stacking energy: -114.733 Base-Backbone interact. energy: -1.977 local terms energy: -143.929523 where: bonds (distance) C4'-P energy: -35.383 bonds (distance) P-C4' energy: -32.447 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -22.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -405.514353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.514353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.514353 (E_RNA) where: Base-Base interactions energy: -261.235 where: short stacking energy: -119.596 Base-Backbone interact. energy: -0.838 local terms energy: -143.440930 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -36.257 flat angles C4'-P-C4' energy: -37.124 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -26.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -281.551640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.551640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.551640 (E_RNA) where: Base-Base interactions energy: -162.061 where: short stacking energy: -74.999 Base-Backbone interact. energy: -0.897 local terms energy: -118.594264 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -6.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -703.018056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.018056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.018056 (E_RNA) where: Base-Base interactions energy: -490.071 where: short stacking energy: -213.301 Base-Backbone interact. energy: -1.396 local terms energy: -211.550808 where: bonds (distance) C4'-P energy: -37.249 bonds (distance) P-C4' energy: -44.514 flat angles C4'-P-C4' energy: -45.578 flat angles P-C4'-P energy: -28.235 tors. eta vs tors. theta energy: -55.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -674.622027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.622027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.622027 (E_RNA) where: Base-Base interactions energy: -473.384 where: short stacking energy: -204.227 Base-Backbone interact. energy: -0.027 local terms energy: -201.211113 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -33.085 flat angles C4'-P-C4' energy: -42.711 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -63.306 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: 3, replica: 6 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -652.405776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.405776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.405776 (E_RNA) where: Base-Base interactions energy: -455.657 where: short stacking energy: -193.982 Base-Backbone interact. energy: -0.240 local terms energy: -196.509004 where: bonds (distance) C4'-P energy: -40.134 bonds (distance) P-C4' energy: -32.498 flat angles C4'-P-C4' energy: -46.989 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -53.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -614.069995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.069995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.069995 (E_RNA) where: Base-Base interactions energy: -435.278 where: short stacking energy: -172.256 Base-Backbone interact. energy: -2.741 local terms energy: -176.050911 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -33.172 flat angles C4'-P-C4' energy: -43.215 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -48.171 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: 1 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -552.422463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.422463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.422463 (E_RNA) where: Base-Base interactions energy: -381.254 where: short stacking energy: -153.825 Base-Backbone interact. energy: 0.152 local terms energy: -171.320626 where: bonds (distance) C4'-P energy: -38.588 bonds (distance) P-C4' energy: -36.643 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -30.350 tors. eta vs tors. theta energy: -37.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -579.139830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.139830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.139830 (E_RNA) where: Base-Base interactions energy: -399.108 where: short stacking energy: -179.051 Base-Backbone interact. energy: -0.368 local terms energy: -179.664323 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -38.264 flat angles C4'-P-C4' energy: -36.401 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -56.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -513.901202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.901202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.901202 (E_RNA) where: Base-Base interactions energy: -350.452 where: short stacking energy: -144.050 Base-Backbone interact. energy: -0.782 local terms energy: -162.667392 where: bonds (distance) C4'-P energy: -33.002 bonds (distance) P-C4' energy: -31.538 flat angles C4'-P-C4' energy: -35.666 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -40.609 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: 8, replica: 8 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -419.751286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.751286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.751286 (E_RNA) where: Base-Base interactions energy: -264.672 where: short stacking energy: -113.573 Base-Backbone interact. energy: -0.434 local terms energy: -154.644547 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -36.192 flat angles C4'-P-C4' energy: -40.856 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -26.946 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: 3 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -417.511176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.511176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.511176 (E_RNA) where: Base-Base interactions energy: -276.593 where: short stacking energy: -129.513 Base-Backbone interact. energy: -0.726 local terms energy: -140.192273 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -36.354 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: -34.963 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: 10, replica: 5 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -286.035074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.035074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.035074 (E_RNA) where: Base-Base interactions energy: -157.727 where: short stacking energy: -86.578 Base-Backbone interact. energy: 0.433 local terms energy: -128.740893 where: bonds (distance) C4'-P energy: -34.938 bonds (distance) P-C4' energy: -35.402 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -11.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -683.941468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.941468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.941468 (E_RNA) where: Base-Base interactions energy: -476.159 where: short stacking energy: -193.579 Base-Backbone interact. energy: -2.332 local terms energy: -205.449967 where: bonds (distance) C4'-P energy: -34.169 bonds (distance) P-C4' energy: -40.781 flat angles C4'-P-C4' energy: -39.527 flat angles P-C4'-P energy: -31.635 tors. eta vs tors. theta energy: -59.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -683.208764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.208764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.208764 (E_RNA) where: Base-Base interactions energy: -478.712 where: short stacking energy: -197.549 Base-Backbone interact. energy: -0.762 local terms energy: -203.734657 where: bonds (distance) C4'-P energy: -35.317 bonds (distance) P-C4' energy: -38.023 flat angles C4'-P-C4' energy: -49.571 flat angles P-C4'-P energy: -26.868 tors. eta vs tors. theta energy: -53.956 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: 4 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -619.441706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.441706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.441706 (E_RNA) where: Base-Base interactions energy: -433.940 where: short stacking energy: -176.750 Base-Backbone interact. energy: -0.047 local terms energy: -185.454541 where: bonds (distance) C4'-P energy: -34.908 bonds (distance) P-C4' energy: -41.674 flat angles C4'-P-C4' energy: -40.028 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -645.656855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.656855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.656855 (E_RNA) where: Base-Base interactions energy: -438.433 where: short stacking energy: -185.199 Base-Backbone interact. energy: -0.675 local terms energy: -206.548769 where: bonds (distance) C4'-P energy: -37.812 bonds (distance) P-C4' energy: -43.052 flat angles C4'-P-C4' energy: -39.262 flat angles P-C4'-P energy: -34.258 tors. eta vs tors. theta energy: -52.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -528.859899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.859899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.859899 (E_RNA) where: Base-Base interactions energy: -342.519 where: short stacking energy: -154.518 Base-Backbone interact. energy: 0.821 local terms energy: -187.161625 where: bonds (distance) C4'-P energy: -38.120 bonds (distance) P-C4' energy: -39.889 flat angles C4'-P-C4' energy: -39.888 flat angles P-C4'-P energy: -28.478 tors. eta vs tors. theta energy: -40.786 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: 2 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -575.067638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.067638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.067638 (E_RNA) where: Base-Base interactions energy: -394.436 where: short stacking energy: -171.819 Base-Backbone interact. energy: 0.205 local terms energy: -180.837399 where: bonds (distance) C4'-P energy: -36.959 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -42.486 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -53.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -503.615057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.615057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.615057 (E_RNA) where: Base-Base interactions energy: -342.231 where: short stacking energy: -148.536 Base-Backbone interact. energy: -0.680 local terms energy: -160.703453 where: bonds (distance) C4'-P energy: -33.674 bonds (distance) P-C4' energy: -34.743 flat angles C4'-P-C4' energy: -42.195 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -30.720 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: 8, replica: 8 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -412.972970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.972970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.972970 (E_RNA) where: Base-Base interactions energy: -270.393 where: short stacking energy: -121.159 Base-Backbone interact. energy: -0.339 local terms energy: -142.240660 where: bonds (distance) C4'-P energy: -33.313 bonds (distance) P-C4' energy: -21.255 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -34.091 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: 3 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -403.987973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.987973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.987973 (E_RNA) where: Base-Base interactions energy: -249.320 where: short stacking energy: -114.147 Base-Backbone interact. energy: -0.527 local terms energy: -154.141073 where: bonds (distance) C4'-P energy: -33.635 bonds (distance) P-C4' energy: -38.161 flat angles C4'-P-C4' energy: -38.118 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -22.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -276.821339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.821339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.821339 (E_RNA) where: Base-Base interactions energy: -165.394 where: short stacking energy: -74.804 Base-Backbone interact. energy: 0.737 local terms energy: -112.163943 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -35.844 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -2.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -675.697937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.697937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.697937 (E_RNA) where: Base-Base interactions energy: -467.791 where: short stacking energy: -198.093 Base-Backbone interact. energy: -0.558 local terms energy: -207.349297 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -40.798 flat angles C4'-P-C4' energy: -46.875 flat angles P-C4'-P energy: -32.554 tors. eta vs tors. theta energy: -57.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -644.984905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.984905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.984905 (E_RNA) where: Base-Base interactions energy: -448.809 where: short stacking energy: -200.436 Base-Backbone interact. energy: -0.508 local terms energy: -195.667938 where: bonds (distance) C4'-P energy: -37.539 bonds (distance) P-C4' energy: -39.363 flat angles C4'-P-C4' energy: -41.977 flat angles P-C4'-P energy: -27.711 tors. eta vs tors. theta energy: -49.078 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: 10 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -670.855583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.855583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.855583 (E_RNA) where: Base-Base interactions energy: -474.045 where: short stacking energy: -190.136 Base-Backbone interact. energy: -0.493 local terms energy: -196.317600 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -40.004 flat angles C4'-P-C4' energy: -42.162 flat angles P-C4'-P energy: -34.540 tors. eta vs tors. theta energy: -50.343 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: 6 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -648.732165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.732165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.732165 (E_RNA) where: Base-Base interactions energy: -443.672 where: short stacking energy: -180.392 Base-Backbone interact. energy: -0.967 local terms energy: -204.093530 where: bonds (distance) C4'-P energy: -41.377 bonds (distance) P-C4' energy: -40.258 flat angles C4'-P-C4' energy: -43.484 flat angles P-C4'-P energy: -28.025 tors. eta vs tors. theta energy: -50.948 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: 1 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -511.277120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.277120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.277120 (E_RNA) where: Base-Base interactions energy: -337.583 where: short stacking energy: -148.940 Base-Backbone interact. energy: -0.327 local terms energy: -173.366420 where: bonds (distance) C4'-P energy: -36.556 bonds (distance) P-C4' energy: -39.440 flat angles C4'-P-C4' energy: -35.315 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -40.578 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: 2 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -589.084853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.084853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.084853 (E_RNA) where: Base-Base interactions energy: -407.282 where: short stacking energy: -189.412 Base-Backbone interact. energy: -0.152 local terms energy: -181.650736 where: bonds (distance) C4'-P energy: -34.013 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -37.290 flat angles P-C4'-P energy: -26.568 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: 7, replica: 7 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -500.826258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.826258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.826258 (E_RNA) where: Base-Base interactions energy: -356.488 where: short stacking energy: -144.428 Base-Backbone interact. energy: 0.913 local terms energy: -145.251523 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -33.745 flat angles C4'-P-C4' energy: -37.046 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -35.356 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: 3 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -413.520930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.520930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.520930 (E_RNA) where: Base-Base interactions energy: -267.729 where: short stacking energy: -133.649 Base-Backbone interact. energy: 0.100 local terms energy: -145.892162 where: bonds (distance) C4'-P energy: -38.781 bonds (distance) P-C4' energy: -31.934 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -28.125 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: 8 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -393.736738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.736738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.736738 (E_RNA) where: Base-Base interactions energy: -241.712 where: short stacking energy: -109.503 Base-Backbone interact. energy: 2.151 local terms energy: -154.175823 where: bonds (distance) C4'-P energy: -35.626 bonds (distance) P-C4' energy: -31.327 flat angles C4'-P-C4' energy: -40.441 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -27.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -277.051566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.051566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.051566 (E_RNA) where: Base-Base interactions energy: -153.905 where: short stacking energy: -88.638 Base-Backbone interact. energy: 0.708 local terms energy: -123.854557 where: bonds (distance) C4'-P energy: -28.514 bonds (distance) P-C4' energy: -31.822 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -16.637 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: 1, replica: 4 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -647.412391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.412391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.412391 (E_RNA) where: Base-Base interactions energy: -458.384 where: short stacking energy: -186.318 Base-Backbone interact. energy: -0.988 local terms energy: -188.040175 where: bonds (distance) C4'-P energy: -37.659 bonds (distance) P-C4' energy: -38.618 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -52.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -671.454994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.454994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.454994 (E_RNA) where: Base-Base interactions energy: -462.224 where: short stacking energy: -194.123 Base-Backbone interact. energy: -0.077 local terms energy: -209.154033 where: bonds (distance) C4'-P energy: -35.839 bonds (distance) P-C4' energy: -44.081 flat angles C4'-P-C4' energy: -43.568 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -58.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -645.324155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.324155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.324155 (E_RNA) where: Base-Base interactions energy: -452.307 where: short stacking energy: -188.197 Base-Backbone interact. energy: -0.322 local terms energy: -192.694620 where: bonds (distance) C4'-P energy: -35.819 bonds (distance) P-C4' energy: -31.814 flat angles C4'-P-C4' energy: -42.110 flat angles P-C4'-P energy: -32.554 tors. eta vs tors. theta energy: -50.397 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: 10 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -631.897383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.897383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.897383 (E_RNA) where: Base-Base interactions energy: -449.753 where: short stacking energy: -171.947 Base-Backbone interact. energy: -1.878 local terms energy: -180.266227 where: bonds (distance) C4'-P energy: -30.596 bonds (distance) P-C4' energy: -36.837 flat angles C4'-P-C4' energy: -36.861 flat angles P-C4'-P energy: -30.331 tors. eta vs tors. theta energy: -45.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -595.335260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.335260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.335260 (E_RNA) where: Base-Base interactions energy: -394.404 where: short stacking energy: -186.511 Base-Backbone interact. energy: -0.440 local terms energy: -200.491510 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -35.590 flat angles C4'-P-C4' energy: -46.210 flat angles P-C4'-P energy: -32.603 tors. eta vs tors. theta energy: -63.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -486.895668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.895668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.895668 (E_RNA) where: Base-Base interactions energy: -316.346 where: short stacking energy: -158.227 Base-Backbone interact. energy: -0.822 local terms energy: -169.726917 where: bonds (distance) C4'-P energy: -36.906 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -36.728 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -43.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -553.419526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.419526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.419526 (E_RNA) where: Base-Base interactions energy: -402.412 where: short stacking energy: -148.765 Base-Backbone interact. energy: -1.584 local terms energy: -149.423356 where: bonds (distance) C4'-P energy: -37.434 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -28.625 tors. eta vs tors. theta energy: -35.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -353.282051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.282051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.282051 (E_RNA) where: Base-Base interactions energy: -220.771 where: short stacking energy: -110.321 Base-Backbone interact. energy: 0.104 local terms energy: -132.614854 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -43.133 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -20.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -407.925379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.925379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.925379 (E_RNA) where: Base-Base interactions energy: -253.745 where: short stacking energy: -116.687 Base-Backbone interact. energy: -0.038 local terms energy: -154.141956 where: bonds (distance) C4'-P energy: -41.779 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -42.845 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -23.416 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: 5 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -301.309281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.309281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.309281 (E_RNA) where: Base-Base interactions energy: -188.693 where: short stacking energy: -78.944 Base-Backbone interact. energy: -0.043 local terms energy: -112.573854 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -33.511 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -1.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -659.335093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.335093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.335093 (E_RNA) where: Base-Base interactions energy: -454.929 where: short stacking energy: -190.670 Base-Backbone interact. energy: -1.583 local terms energy: -202.823165 where: bonds (distance) C4'-P energy: -41.464 bonds (distance) P-C4' energy: -38.829 flat angles C4'-P-C4' energy: -41.059 flat angles P-C4'-P energy: -27.965 tors. eta vs tors. theta energy: -53.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -677.712769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.712769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.712769 (E_RNA) where: Base-Base interactions energy: -473.511 where: short stacking energy: -205.510 Base-Backbone interact. energy: -1.074 local terms energy: -203.128371 where: bonds (distance) C4'-P energy: -36.416 bonds (distance) P-C4' energy: -37.359 flat angles C4'-P-C4' energy: -47.712 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -56.954 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: 9 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -674.010308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.010308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.010308 (E_RNA) where: Base-Base interactions energy: -469.560 where: short stacking energy: -191.352 Base-Backbone interact. energy: -0.277 local terms energy: -204.173363 where: bonds (distance) C4'-P energy: -38.390 bonds (distance) P-C4' energy: -42.570 flat angles C4'-P-C4' energy: -41.813 flat angles P-C4'-P energy: -27.350 tors. eta vs tors. theta energy: -54.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -637.960065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.960065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.960065 (E_RNA) where: Base-Base interactions energy: -451.345 where: short stacking energy: -191.134 Base-Backbone interact. energy: -0.170 local terms energy: -186.445347 where: bonds (distance) C4'-P energy: -35.755 bonds (distance) P-C4' energy: -30.451 flat angles C4'-P-C4' energy: -43.796 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -52.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -593.993828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.993828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.993828 (E_RNA) where: Base-Base interactions energy: -395.197 where: short stacking energy: -179.596 Base-Backbone interact. energy: -0.559 local terms energy: -198.237917 where: bonds (distance) C4'-P energy: -36.690 bonds (distance) P-C4' energy: -36.769 flat angles C4'-P-C4' energy: -43.715 flat angles P-C4'-P energy: -29.051 tors. eta vs tors. theta energy: -52.012 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: 7 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -584.822265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.822265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.822265 (E_RNA) where: Base-Base interactions energy: -408.204 where: short stacking energy: -176.568 Base-Backbone interact. energy: -0.228 local terms energy: -176.390123 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -34.366 flat angles C4'-P-C4' energy: -44.386 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -44.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -490.483143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.483143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.483143 (E_RNA) where: Base-Base interactions energy: -335.279 where: short stacking energy: -149.274 Base-Backbone interact. energy: -0.374 local terms energy: -154.830118 where: bonds (distance) C4'-P energy: -34.791 bonds (distance) P-C4' energy: -32.558 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -38.029 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: 8, replica: 8 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -412.825282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.825282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.825282 (E_RNA) where: Base-Base interactions energy: -284.664 where: short stacking energy: -130.609 Base-Backbone interact. energy: -0.271 local terms energy: -127.890263 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -33.439 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -26.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -387.244552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.244552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.244552 (E_RNA) where: Base-Base interactions energy: -249.088 where: short stacking energy: -105.060 Base-Backbone interact. energy: -0.375 local terms energy: -137.781384 where: bonds (distance) C4'-P energy: -36.664 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -22.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -353.668399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.668399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.668399 (E_RNA) where: Base-Base interactions energy: -236.482 where: short stacking energy: -110.422 Base-Backbone interact. energy: -0.074 local terms energy: -117.112289 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -33.719 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -13.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -703.092769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.092769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.092769 (E_RNA) where: Base-Base interactions energy: -493.596 where: short stacking energy: -206.850 Base-Backbone interact. energy: -0.599 local terms energy: -208.897749 where: bonds (distance) C4'-P energy: -37.857 bonds (distance) P-C4' energy: -41.588 flat angles C4'-P-C4' energy: -43.439 flat angles P-C4'-P energy: -33.935 tors. eta vs tors. theta energy: -52.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -675.840184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.840184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.840184 (E_RNA) where: Base-Base interactions energy: -475.729 where: short stacking energy: -193.829 Base-Backbone interact. energy: -0.471 local terms energy: -199.640248 where: bonds (distance) C4'-P energy: -32.555 bonds (distance) P-C4' energy: -44.049 flat angles C4'-P-C4' energy: -40.817 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -56.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -665.144988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.144988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.144988 (E_RNA) where: Base-Base interactions energy: -463.584 where: short stacking energy: -189.933 Base-Backbone interact. energy: -1.784 local terms energy: -199.776323 where: bonds (distance) C4'-P energy: -36.356 bonds (distance) P-C4' energy: -31.874 flat angles C4'-P-C4' energy: -45.160 flat angles P-C4'-P energy: -34.319 tors. eta vs tors. theta energy: -52.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -649.655202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.655202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.655202 (E_RNA) where: Base-Base interactions energy: -447.258 where: short stacking energy: -191.623 Base-Backbone interact. energy: -1.224 local terms energy: -201.173876 where: bonds (distance) C4'-P energy: -34.742 bonds (distance) P-C4' energy: -32.549 flat angles C4'-P-C4' energy: -42.983 flat angles P-C4'-P energy: -33.659 tors. eta vs tors. theta energy: -57.240 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: 7 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -624.879818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.879818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.879818 (E_RNA) where: Base-Base interactions energy: -428.136 where: short stacking energy: -175.936 Base-Backbone interact. energy: -0.710 local terms energy: -196.033904 where: bonds (distance) C4'-P energy: -40.705 bonds (distance) P-C4' energy: -37.031 flat angles C4'-P-C4' energy: -40.710 flat angles P-C4'-P energy: -28.662 tors. eta vs tors. theta energy: -48.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -579.850351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.850351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.850351 (E_RNA) where: Base-Base interactions energy: -397.643 where: short stacking energy: -171.745 Base-Backbone interact. energy: -0.371 local terms energy: -181.837230 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -38.571 flat angles C4'-P-C4' energy: -40.383 flat angles P-C4'-P energy: -26.600 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: 7, replica: 1 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -500.236493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.236493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.236493 (E_RNA) where: Base-Base interactions energy: -331.348 where: short stacking energy: -155.623 Base-Backbone interact. energy: -0.271 local terms energy: -168.617813 where: bonds (distance) C4'-P energy: -31.118 bonds (distance) P-C4' energy: -36.693 flat angles C4'-P-C4' energy: -38.103 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -36.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -422.134006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.134006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.134006 (E_RNA) where: Base-Base interactions energy: -260.816 where: short stacking energy: -131.384 Base-Backbone interact. energy: 0.191 local terms energy: -161.508756 where: bonds (distance) C4'-P energy: -30.426 bonds (distance) P-C4' energy: -35.023 flat angles C4'-P-C4' energy: -39.424 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -30.971 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: 5 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -355.435797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.435797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.435797 (E_RNA) where: Base-Base interactions energy: -216.796 where: short stacking energy: -104.443 Base-Backbone interact. energy: -0.044 local terms energy: -138.596535 where: bonds (distance) C4'-P energy: -33.061 bonds (distance) P-C4' energy: -34.646 flat angles C4'-P-C4' energy: -39.255 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -12.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -389.995242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.995242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.995242 (E_RNA) where: Base-Base interactions energy: -260.206 where: short stacking energy: -119.964 Base-Backbone interact. energy: -0.053 local terms energy: -129.736693 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -25.722 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: 1, replica: 6 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -692.207327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.207327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.207327 (E_RNA) where: Base-Base interactions energy: -490.771 where: short stacking energy: -210.815 Base-Backbone interact. energy: -0.487 local terms energy: -200.949396 where: bonds (distance) C4'-P energy: -37.403 bonds (distance) P-C4' energy: -44.992 flat angles C4'-P-C4' energy: -42.566 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -50.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -670.150149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.150149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.150149 (E_RNA) where: Base-Base interactions energy: -467.239 where: short stacking energy: -186.840 Base-Backbone interact. energy: -0.608 local terms energy: -202.303106 where: bonds (distance) C4'-P energy: -33.599 bonds (distance) P-C4' energy: -37.416 flat angles C4'-P-C4' energy: -43.191 flat angles P-C4'-P energy: -34.619 tors. eta vs tors. theta energy: -53.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -663.357856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.357856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.357856 (E_RNA) where: Base-Base interactions energy: -464.555 where: short stacking energy: -201.014 Base-Backbone interact. energy: -0.935 local terms energy: -197.867729 where: bonds (distance) C4'-P energy: -38.713 bonds (distance) P-C4' energy: -40.559 flat angles C4'-P-C4' energy: -39.205 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -56.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -602.742789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.742789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.742789 (E_RNA) where: Base-Base interactions energy: -408.950 where: short stacking energy: -171.015 Base-Backbone interact. energy: -0.013 local terms energy: -193.779413 where: bonds (distance) C4'-P energy: -35.290 bonds (distance) P-C4' energy: -35.778 flat angles C4'-P-C4' energy: -40.500 flat angles P-C4'-P energy: -28.954 tors. eta vs tors. theta energy: -53.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -614.451665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.451665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.451665 (E_RNA) where: Base-Base interactions energy: -428.243 where: short stacking energy: -176.507 Base-Backbone interact. energy: -1.140 local terms energy: -185.067935 where: bonds (distance) C4'-P energy: -39.253 bonds (distance) P-C4' energy: -34.415 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -52.800 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: 2 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -575.746850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.746850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.746850 (E_RNA) where: Base-Base interactions energy: -389.568 where: short stacking energy: -180.840 Base-Backbone interact. energy: 1.954 local terms energy: -188.132650 where: bonds (distance) C4'-P energy: -34.737 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -43.249 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -53.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -485.660940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.660940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.660940 (E_RNA) where: Base-Base interactions energy: -314.151 where: short stacking energy: -140.226 Base-Backbone interact. energy: -1.205 local terms energy: -170.305802 where: bonds (distance) C4'-P energy: -33.114 bonds (distance) P-C4' energy: -36.674 flat angles C4'-P-C4' energy: -39.135 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -36.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -425.082226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.082226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.082226 (E_RNA) where: Base-Base interactions energy: -270.623 where: short stacking energy: -120.151 Base-Backbone interact. energy: -1.991 local terms energy: -152.468286 where: bonds (distance) C4'-P energy: -32.881 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -38.528 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -28.369 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: 5 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -331.854953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.854953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.854953 (E_RNA) where: Base-Base interactions energy: -206.437 where: short stacking energy: -103.768 Base-Backbone interact. energy: -0.354 local terms energy: -125.063380 where: bonds (distance) C4'-P energy: -37.969 bonds (distance) P-C4' energy: -34.702 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -3.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -334.225568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.225568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.225568 (E_RNA) where: Base-Base interactions energy: -184.593 where: short stacking energy: -93.339 Base-Backbone interact. energy: 5.069 local terms energy: -154.701773 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -35.274 flat angles C4'-P-C4' energy: -40.114 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -27.640 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: 6 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -700.885031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.885031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.885031 (E_RNA) where: Base-Base interactions energy: -486.953 where: short stacking energy: -205.723 Base-Backbone interact. energy: -1.271 local terms energy: -212.660861 where: bonds (distance) C4'-P energy: -38.704 bonds (distance) P-C4' energy: -38.927 flat angles C4'-P-C4' energy: -44.389 flat angles P-C4'-P energy: -33.409 tors. eta vs tors. theta energy: -57.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -659.561767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.561767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.561767 (E_RNA) where: Base-Base interactions energy: -465.585 where: short stacking energy: -203.586 Base-Backbone interact. energy: -1.170 local terms energy: -192.806722 where: bonds (distance) C4'-P energy: -38.786 bonds (distance) P-C4' energy: -35.923 flat angles C4'-P-C4' energy: -36.993 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -54.374 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: 3, replica: 7 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -647.112350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.112350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.112350 (E_RNA) where: Base-Base interactions energy: -446.868 where: short stacking energy: -174.555 Base-Backbone interact. energy: -0.435 local terms energy: -199.809614 where: bonds (distance) C4'-P energy: -36.533 bonds (distance) P-C4' energy: -42.839 flat angles C4'-P-C4' energy: -41.324 flat angles P-C4'-P energy: -30.001 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -618.511513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.511513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.511513 (E_RNA) where: Base-Base interactions energy: -436.304 where: short stacking energy: -181.727 Base-Backbone interact. energy: 0.104 local terms energy: -182.311270 where: bonds (distance) C4'-P energy: -40.182 bonds (distance) P-C4' energy: -31.559 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -28.889 tors. eta vs tors. theta energy: -48.775 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: 9 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -630.511220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.511220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.511220 (E_RNA) where: Base-Base interactions energy: -436.719 where: short stacking energy: -178.152 Base-Backbone interact. energy: -0.438 local terms energy: -193.354627 where: bonds (distance) C4'-P energy: -31.897 bonds (distance) P-C4' energy: -35.623 flat angles C4'-P-C4' energy: -39.762 flat angles P-C4'-P energy: -31.479 tors. eta vs tors. theta energy: -54.594 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: 2 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -598.503716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.503716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.503716 (E_RNA) where: Base-Base interactions energy: -401.608 where: short stacking energy: -180.673 Base-Backbone interact. energy: -0.755 local terms energy: -196.140262 where: bonds (distance) C4'-P energy: -31.048 bonds (distance) P-C4' energy: -39.748 flat angles C4'-P-C4' energy: -39.918 flat angles P-C4'-P energy: -28.810 tors. eta vs tors. theta energy: -56.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -464.907327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.907327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.907327 (E_RNA) where: Base-Base interactions energy: -314.397 where: short stacking energy: -129.854 Base-Backbone interact. energy: -0.761 local terms energy: -149.749171 where: bonds (distance) C4'-P energy: -34.302 bonds (distance) P-C4' energy: -36.555 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -23.818 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: 8, replica: 8 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -414.416746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.416746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.416746 (E_RNA) where: Base-Base interactions energy: -259.019 where: short stacking energy: -127.199 Base-Backbone interact. energy: -2.682 local terms energy: -152.716396 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -34.061 flat angles C4'-P-C4' energy: -35.716 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -32.424 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: 5 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -362.146765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.146765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.146765 (E_RNA) where: Base-Base interactions energy: -217.010 where: short stacking energy: -110.476 Base-Backbone interact. energy: -0.559 local terms energy: -144.577033 where: bonds (distance) C4'-P energy: -32.330 bonds (distance) P-C4' energy: -33.277 flat angles C4'-P-C4' energy: -35.165 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -21.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -323.134972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.134972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.134972 (E_RNA) where: Base-Base interactions energy: -176.789 where: short stacking energy: -83.239 Base-Backbone interact. energy: -0.250 local terms energy: -146.095692 where: bonds (distance) C4'-P energy: -35.649 bonds (distance) P-C4' energy: -37.371 flat angles C4'-P-C4' energy: -40.134 flat angles P-C4'-P energy: -9.883 tors. eta vs tors. theta energy: -23.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -691.027248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.027248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.027248 (E_RNA) where: Base-Base interactions energy: -481.729 where: short stacking energy: -197.611 Base-Backbone interact. energy: 3.086 local terms energy: -212.383886 where: bonds (distance) C4'-P energy: -42.098 bonds (distance) P-C4' energy: -37.881 flat angles C4'-P-C4' energy: -45.948 flat angles P-C4'-P energy: -30.249 tors. eta vs tors. theta energy: -56.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -674.061501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.061501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.061501 (E_RNA) where: Base-Base interactions energy: -475.460 where: short stacking energy: -186.965 Base-Backbone interact. energy: -0.153 local terms energy: -198.448625 where: bonds (distance) C4'-P energy: -34.886 bonds (distance) P-C4' energy: -40.658 flat angles C4'-P-C4' energy: -43.251 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -54.564 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: 3, replica: 7 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -646.753308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.753308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.753308 (E_RNA) where: Base-Base interactions energy: -449.631 where: short stacking energy: -188.267 Base-Backbone interact. energy: -0.151 local terms energy: -196.971586 where: bonds (distance) C4'-P energy: -35.423 bonds (distance) P-C4' energy: -38.973 flat angles C4'-P-C4' energy: -40.530 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -57.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -619.307448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.307448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.307448 (E_RNA) where: Base-Base interactions energy: -433.906 where: short stacking energy: -178.547 Base-Backbone interact. energy: -0.894 local terms energy: -184.506919 where: bonds (distance) C4'-P energy: -37.062 bonds (distance) P-C4' energy: -32.523 flat angles C4'-P-C4' energy: -40.530 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -50.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -615.635095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.635095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.635095 (E_RNA) where: Base-Base interactions energy: -422.218 where: short stacking energy: -181.236 Base-Backbone interact. energy: -0.211 local terms energy: -193.205714 where: bonds (distance) C4'-P energy: -39.335 bonds (distance) P-C4' energy: -34.543 flat angles C4'-P-C4' energy: -38.732 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -57.478 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: 6, replica: 2 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -572.450866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.450866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.450866 (E_RNA) where: Base-Base interactions energy: -387.348 where: short stacking energy: -181.278 Base-Backbone interact. energy: -0.806 local terms energy: -184.296109 where: bonds (distance) C4'-P energy: -34.723 bonds (distance) P-C4' energy: -33.125 flat angles C4'-P-C4' energy: -44.581 flat angles P-C4'-P energy: -22.049 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: 1 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -477.693713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.693713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.693713 (E_RNA) where: Base-Base interactions energy: -306.770 where: short stacking energy: -147.194 Base-Backbone interact. energy: -0.515 local terms energy: -170.409153 where: bonds (distance) C4'-P energy: -36.556 bonds (distance) P-C4' energy: -36.902 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -38.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -385.511029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.511029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.511029 (E_RNA) where: Base-Base interactions energy: -233.426 where: short stacking energy: -115.585 Base-Backbone interact. energy: -0.319 local terms energy: -151.765858 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -33.373 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -32.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -352.369663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.369663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.369663 (E_RNA) where: Base-Base interactions energy: -230.884 where: short stacking energy: -98.462 Base-Backbone interact. energy: -1.169 local terms energy: -120.315777 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -11.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -311.914118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.914118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.914118 (E_RNA) where: Base-Base interactions energy: -190.099 where: short stacking energy: -92.852 Base-Backbone interact. energy: 2.767 local terms energy: -124.582069 where: bonds (distance) C4'-P energy: -35.992 bonds (distance) P-C4' energy: -33.628 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -12.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -691.279916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.279916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.279916 (E_RNA) where: Base-Base interactions energy: -489.252 where: short stacking energy: -203.510 Base-Backbone interact. energy: -0.596 local terms energy: -201.431960 where: bonds (distance) C4'-P energy: -36.455 bonds (distance) P-C4' energy: -34.247 flat angles C4'-P-C4' energy: -46.859 flat angles P-C4'-P energy: -28.808 tors. eta vs tors. theta energy: -55.064 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: 170 Temperature: 0.950000 Total energy: -678.357692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.357692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.357692 (E_RNA) where: Base-Base interactions energy: -496.627 where: short stacking energy: -198.271 Base-Backbone interact. energy: 2.666 local terms energy: -184.396693 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -43.307 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -54.921 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: 3, replica: 4 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -633.612119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.612119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.612119 (E_RNA) where: Base-Base interactions energy: -446.354 where: short stacking energy: -186.387 Base-Backbone interact. energy: -1.354 local terms energy: -185.903383 where: bonds (distance) C4'-P energy: -35.665 bonds (distance) P-C4' energy: -36.693 flat angles C4'-P-C4' energy: -38.255 flat angles P-C4'-P energy: -29.406 tors. eta vs tors. theta energy: -45.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -626.568797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.568797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.568797 (E_RNA) where: Base-Base interactions energy: -441.443 where: short stacking energy: -190.013 Base-Backbone interact. energy: 0.113 local terms energy: -185.238635 where: bonds (distance) C4'-P energy: -36.550 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -43.437 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -51.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -625.988339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.988339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.988339 (E_RNA) where: Base-Base interactions energy: -435.577 where: short stacking energy: -184.653 Base-Backbone interact. energy: 1.363 local terms energy: -191.775049 where: bonds (distance) C4'-P energy: -30.773 bonds (distance) P-C4' energy: -40.706 flat angles C4'-P-C4' energy: -40.237 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -54.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -573.418068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.418068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.418068 (E_RNA) where: Base-Base interactions energy: -390.233 where: short stacking energy: -177.617 Base-Backbone interact. energy: -0.105 local terms energy: -183.080503 where: bonds (distance) C4'-P energy: -37.463 bonds (distance) P-C4' energy: -34.850 flat angles C4'-P-C4' energy: -37.661 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -52.450 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: 1 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -467.275514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.275514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.275514 (E_RNA) where: Base-Base interactions energy: -292.692 where: short stacking energy: -133.264 Base-Backbone interact. energy: 0.235 local terms energy: -174.818803 where: bonds (distance) C4'-P energy: -38.128 bonds (distance) P-C4' energy: -41.963 flat angles C4'-P-C4' energy: -35.107 flat angles P-C4'-P energy: -29.612 tors. eta vs tors. theta energy: -30.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -371.519990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.519990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.519990 (E_RNA) where: Base-Base interactions energy: -218.429 where: short stacking energy: -98.915 Base-Backbone interact. energy: -0.064 local terms energy: -153.027305 where: bonds (distance) C4'-P energy: -31.429 bonds (distance) P-C4' energy: -33.628 flat angles C4'-P-C4' energy: -39.997 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -26.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -339.816784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.816784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.816784 (E_RNA) where: Base-Base interactions energy: -213.154 where: short stacking energy: -116.153 Base-Backbone interact. energy: 1.457 local terms energy: -128.119376 where: bonds (distance) C4'-P energy: -35.608 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -9.840 tors. eta vs tors. theta energy: -18.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -330.925673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.925673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.925673 (E_RNA) where: Base-Base interactions energy: -193.964 where: short stacking energy: -87.783 Base-Backbone interact. energy: -3.162 local terms energy: -133.799038 where: bonds (distance) C4'-P energy: -34.219 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -34.425 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -16.533 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: 6 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -697.753768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.753768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.753768 (E_RNA) where: Base-Base interactions energy: -481.360 where: short stacking energy: -211.937 Base-Backbone interact. energy: -1.098 local terms energy: -215.296119 where: bonds (distance) C4'-P energy: -39.995 bonds (distance) P-C4' energy: -36.527 flat angles C4'-P-C4' energy: -42.130 flat angles P-C4'-P energy: -34.918 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: 2, replica: 4 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -640.676973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.676973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.676973 (E_RNA) where: Base-Base interactions energy: -446.969 where: short stacking energy: -185.786 Base-Backbone interact. energy: -0.202 local terms energy: -193.505224 where: bonds (distance) C4'-P energy: -38.223 bonds (distance) P-C4' energy: -33.583 flat angles C4'-P-C4' energy: -38.552 flat angles P-C4'-P energy: -27.173 tors. eta vs tors. theta energy: -55.974 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: 10 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -664.684962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.684962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.684962 (E_RNA) where: Base-Base interactions energy: -464.480 where: short stacking energy: -196.536 Base-Backbone interact. energy: -0.610 local terms energy: -199.595539 where: bonds (distance) C4'-P energy: -39.067 bonds (distance) P-C4' energy: -33.706 flat angles C4'-P-C4' energy: -41.185 flat angles P-C4'-P energy: -28.245 tors. eta vs tors. theta energy: -57.391 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: 4, replica: 9 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -644.348478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.348478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.348478 (E_RNA) where: Base-Base interactions energy: -450.543 where: short stacking energy: -185.670 Base-Backbone interact. energy: -1.789 local terms energy: -192.016419 where: bonds (distance) C4'-P energy: -36.311 bonds (distance) P-C4' energy: -35.210 flat angles C4'-P-C4' energy: -45.948 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -51.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -614.787874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.787874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.787874 (E_RNA) where: Base-Base interactions energy: -426.905 where: short stacking energy: -187.563 Base-Backbone interact. energy: -1.147 local terms energy: -186.736142 where: bonds (distance) C4'-P energy: -37.894 bonds (distance) P-C4' energy: -35.283 flat angles C4'-P-C4' energy: -37.775 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -575.725634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.725634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.725634 (E_RNA) where: Base-Base interactions energy: -387.446 where: short stacking energy: -185.891 Base-Backbone interact. energy: -1.270 local terms energy: -187.010013 where: bonds (distance) C4'-P energy: -38.394 bonds (distance) P-C4' energy: -35.815 flat angles C4'-P-C4' energy: -38.310 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -52.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -460.979302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.979302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.979302 (E_RNA) where: Base-Base interactions energy: -310.059 where: short stacking energy: -153.121 Base-Backbone interact. energy: -0.266 local terms energy: -150.654055 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -39.030 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -37.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -407.873130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.873130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.873130 (E_RNA) where: Base-Base interactions energy: -242.528 where: short stacking energy: -108.911 Base-Backbone interact. energy: -0.900 local terms energy: -164.445344 where: bonds (distance) C4'-P energy: -37.472 bonds (distance) P-C4' energy: -35.776 flat angles C4'-P-C4' energy: -40.942 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -24.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -344.780134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.780134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.780134 (E_RNA) where: Base-Base interactions energy: -202.130 where: short stacking energy: -95.906 Base-Backbone interact. energy: -0.437 local terms energy: -142.213568 where: bonds (distance) C4'-P energy: -31.640 bonds (distance) P-C4' energy: -34.795 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -21.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -322.717104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.717104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.717104 (E_RNA) where: Base-Base interactions energy: -198.214 where: short stacking energy: -85.119 Base-Backbone interact. energy: -0.324 local terms energy: -124.179471 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -28.971 tors. eta vs tors. theta energy: -5.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -682.695806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.695806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.695806 (E_RNA) where: Base-Base interactions energy: -482.095 where: short stacking energy: -205.096 Base-Backbone interact. energy: 0.348 local terms energy: -200.948529 where: bonds (distance) C4'-P energy: -33.641 bonds (distance) P-C4' energy: -36.628 flat angles C4'-P-C4' energy: -44.564 flat angles P-C4'-P energy: -33.614 tors. eta vs tors. theta energy: -52.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -655.946842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.946842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.946842 (E_RNA) where: Base-Base interactions energy: -458.232 where: short stacking energy: -198.883 Base-Backbone interact. energy: 0.401 local terms energy: -198.115723 where: bonds (distance) C4'-P energy: -35.106 bonds (distance) P-C4' energy: -40.402 flat angles C4'-P-C4' energy: -39.182 flat angles P-C4'-P energy: -29.259 tors. eta vs tors. theta energy: -54.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -660.876188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.876188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.876188 (E_RNA) where: Base-Base interactions energy: -461.406 where: short stacking energy: -173.186 Base-Backbone interact. energy: -1.009 local terms energy: -198.461771 where: bonds (distance) C4'-P energy: -35.898 bonds (distance) P-C4' energy: -39.798 flat angles C4'-P-C4' energy: -39.399 flat angles P-C4'-P energy: -31.423 tors. eta vs tors. theta energy: -51.943 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: 10 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -647.694514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.694514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.694514 (E_RNA) where: Base-Base interactions energy: -455.502 where: short stacking energy: -204.227 Base-Backbone interact. energy: 0.109 local terms energy: -192.301000 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -39.863 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -33.122 tors. eta vs tors. theta energy: -56.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -629.492933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.492933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.492933 (E_RNA) where: Base-Base interactions energy: -443.552 where: short stacking energy: -189.664 Base-Backbone interact. energy: -0.718 local terms energy: -185.223241 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -38.754 flat angles C4'-P-C4' energy: -43.410 flat angles P-C4'-P energy: -28.315 tors. eta vs tors. theta energy: -51.957 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: 2 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -578.844786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.844786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.844786 (E_RNA) where: Base-Base interactions energy: -380.275 where: short stacking energy: -170.935 Base-Backbone interact. energy: -0.283 local terms energy: -198.286448 where: bonds (distance) C4'-P energy: -43.744 bonds (distance) P-C4' energy: -43.517 flat angles C4'-P-C4' energy: -37.686 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -51.152 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: 7, replica: 8 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -440.910921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.910921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.910921 (E_RNA) where: Base-Base interactions energy: -272.672 where: short stacking energy: -136.992 Base-Backbone interact. energy: -0.426 local terms energy: -167.812571 where: bonds (distance) C4'-P energy: -34.857 bonds (distance) P-C4' energy: -42.548 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -34.313 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: 8, replica: 1 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -461.114392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.114392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.114392 (E_RNA) where: Base-Base interactions energy: -311.227 where: short stacking energy: -139.965 Base-Backbone interact. energy: -1.255 local terms energy: -148.632093 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -34.645 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -38.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -353.210147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.210147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.210147 (E_RNA) where: Base-Base interactions energy: -221.197 where: short stacking energy: -118.928 Base-Backbone interact. energy: -0.009 local terms energy: -132.004457 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -23.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -281.391518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.391518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.391518 (E_RNA) where: Base-Base interactions energy: -149.088 where: short stacking energy: -82.332 Base-Backbone interact. energy: 0.789 local terms energy: -133.092552 where: bonds (distance) C4'-P energy: -31.250 bonds (distance) P-C4' energy: -39.322 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -6.346 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: 1, replica: 6 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -692.918869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.918869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.918869 (E_RNA) where: Base-Base interactions energy: -482.193 where: short stacking energy: -204.884 Base-Backbone interact. energy: 0.295 local terms energy: -211.020471 where: bonds (distance) C4'-P energy: -40.805 bonds (distance) P-C4' energy: -33.635 flat angles C4'-P-C4' energy: -44.350 flat angles P-C4'-P energy: -33.955 tors. eta vs tors. theta energy: -58.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -669.630880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.630880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.630880 (E_RNA) where: Base-Base interactions energy: -475.635 where: short stacking energy: -188.087 Base-Backbone interact. energy: -0.504 local terms energy: -193.491003 where: bonds (distance) C4'-P energy: -33.441 bonds (distance) P-C4' energy: -42.299 flat angles C4'-P-C4' energy: -41.173 flat angles P-C4'-P energy: -29.382 tors. eta vs tors. theta energy: -47.196 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: 4 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -645.413448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.413448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.413448 (E_RNA) where: Base-Base interactions energy: -443.771 where: short stacking energy: -177.176 Base-Backbone interact. energy: -0.603 local terms energy: -201.039296 where: bonds (distance) C4'-P energy: -40.447 bonds (distance) P-C4' energy: -39.585 flat angles C4'-P-C4' energy: -45.538 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -52.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -641.014031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.014031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.014031 (E_RNA) where: Base-Base interactions energy: -439.713 where: short stacking energy: -188.205 Base-Backbone interact. energy: 0.386 local terms energy: -201.686957 where: bonds (distance) C4'-P energy: -35.967 bonds (distance) P-C4' energy: -35.336 flat angles C4'-P-C4' energy: -43.389 flat angles P-C4'-P energy: -32.486 tors. eta vs tors. theta energy: -54.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -627.178370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.178370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.178370 (E_RNA) where: Base-Base interactions energy: -431.920 where: short stacking energy: -175.639 Base-Backbone interact. energy: -0.187 local terms energy: -195.071424 where: bonds (distance) C4'-P energy: -37.567 bonds (distance) P-C4' energy: -37.923 flat angles C4'-P-C4' energy: -42.529 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -52.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -608.927714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.927714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.927714 (E_RNA) where: Base-Base interactions energy: -417.032 where: short stacking energy: -191.874 Base-Backbone interact. energy: -0.183 local terms energy: -191.712729 where: bonds (distance) C4'-P energy: -34.587 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -41.774 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -60.105 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: 8 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -426.409720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.409720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.409720 (E_RNA) where: Base-Base interactions energy: -256.278 where: short stacking energy: -135.816 Base-Backbone interact. energy: -0.477 local terms energy: -169.654854 where: bonds (distance) C4'-P energy: -31.216 bonds (distance) P-C4' energy: -42.205 flat angles C4'-P-C4' energy: -34.578 flat angles P-C4'-P energy: -28.893 tors. eta vs tors. theta energy: -32.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -459.793952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.793952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.793952 (E_RNA) where: Base-Base interactions energy: -295.172 where: short stacking energy: -123.910 Base-Backbone interact. energy: -0.433 local terms energy: -164.189915 where: bonds (distance) C4'-P energy: -41.227 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -39.160 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -25.565 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: 9, replica: 3 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -388.884882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.884882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.884882 (E_RNA) where: Base-Base interactions energy: -238.330 where: short stacking energy: -111.540 Base-Backbone interact. energy: -0.402 local terms energy: -150.152306 where: bonds (distance) C4'-P energy: -31.698 bonds (distance) P-C4' energy: -37.475 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -22.029 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: 173 Temperature: 1.350000 Total energy: -302.536177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.536177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.536177 (E_RNA) where: Base-Base interactions energy: -174.239 where: short stacking energy: -80.230 Base-Backbone interact. energy: 1.788 local terms energy: -130.085122 where: bonds (distance) C4'-P energy: -31.962 bonds (distance) P-C4' energy: -37.666 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -9.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -687.109109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.109109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.109109 (E_RNA) where: Base-Base interactions energy: -486.670 where: short stacking energy: -193.786 Base-Backbone interact. energy: -0.825 local terms energy: -199.614320 where: bonds (distance) C4'-P energy: -38.339 bonds (distance) P-C4' energy: -41.974 flat angles C4'-P-C4' energy: -39.963 flat angles P-C4'-P energy: -27.690 tors. eta vs tors. theta energy: -51.649 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: 6 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -657.213468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.213468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.213468 (E_RNA) where: Base-Base interactions energy: -452.907 where: short stacking energy: -193.702 Base-Backbone interact. energy: -0.717 local terms energy: -203.589335 where: bonds (distance) C4'-P energy: -38.102 bonds (distance) P-C4' energy: -40.386 flat angles C4'-P-C4' energy: -45.709 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -54.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -649.234065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.234065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.234065 (E_RNA) where: Base-Base interactions energy: -450.468 where: short stacking energy: -182.612 Base-Backbone interact. energy: -0.297 local terms energy: -198.469879 where: bonds (distance) C4'-P energy: -42.376 bonds (distance) P-C4' energy: -32.562 flat angles C4'-P-C4' energy: -40.019 flat angles P-C4'-P energy: -30.225 tors. eta vs tors. theta energy: -53.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -639.651941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.651941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.651941 (E_RNA) where: Base-Base interactions energy: -445.312 where: short stacking energy: -194.318 Base-Backbone interact. energy: -0.677 local terms energy: -193.662215 where: bonds (distance) C4'-P energy: -39.837 bonds (distance) P-C4' energy: -34.497 flat angles C4'-P-C4' energy: -36.583 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -56.864 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: 10 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -624.832251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.832251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.832251 (E_RNA) where: Base-Base interactions energy: -436.492 where: short stacking energy: -188.083 Base-Backbone interact. energy: -0.076 local terms energy: -188.264726 where: bonds (distance) C4'-P energy: -37.655 bonds (distance) P-C4' energy: -34.776 flat angles C4'-P-C4' energy: -41.599 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -48.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -571.095353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.095353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.095353 (E_RNA) where: Base-Base interactions energy: -402.266 where: short stacking energy: -175.229 Base-Backbone interact. energy: 5.517 local terms energy: -174.346212 where: bonds (distance) C4'-P energy: -30.713 bonds (distance) P-C4' energy: -33.095 flat angles C4'-P-C4' energy: -38.074 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -48.011 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: 174 Temperature: 1.200000 Total energy: -476.692926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.692926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.692926 (E_RNA) where: Base-Base interactions energy: -326.041 where: short stacking energy: -141.922 Base-Backbone interact. energy: -1.148 local terms energy: -149.503612 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -36.326 flat angles C4'-P-C4' energy: -34.168 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -33.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -427.510690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.510690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.510690 (E_RNA) where: Base-Base interactions energy: -281.664 where: short stacking energy: -115.371 Base-Backbone interact. energy: -0.347 local terms energy: -145.500358 where: bonds (distance) C4'-P energy: -31.942 bonds (distance) P-C4' energy: -38.880 flat angles C4'-P-C4' energy: -36.059 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -20.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -375.705315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.705315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.705315 (E_RNA) where: Base-Base interactions energy: -224.085 where: short stacking energy: -102.875 Base-Backbone interact. energy: -0.591 local terms energy: -151.028783 where: bonds (distance) C4'-P energy: -30.334 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -36.968 flat angles P-C4'-P energy: -29.988 tors. eta vs tors. theta energy: -24.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -289.480073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.480073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.480073 (E_RNA) where: Base-Base interactions energy: -149.474 where: short stacking energy: -77.284 Base-Backbone interact. energy: -0.694 local terms energy: -139.312712 where: bonds (distance) C4'-P energy: -36.152 bonds (distance) P-C4' energy: -36.794 flat angles C4'-P-C4' energy: -35.219 flat angles P-C4'-P energy: -19.181 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: 9 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -693.000627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.000627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.000627 (E_RNA) where: Base-Base interactions energy: -479.166 where: short stacking energy: -207.351 Base-Backbone interact. energy: -1.324 local terms energy: -212.510533 where: bonds (distance) C4'-P energy: -41.424 bonds (distance) P-C4' energy: -33.903 flat angles C4'-P-C4' energy: -42.203 flat angles P-C4'-P energy: -32.137 tors. eta vs tors. theta energy: -62.843 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: 6 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -651.793312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.793312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.793312 (E_RNA) where: Base-Base interactions energy: -451.428 where: short stacking energy: -192.082 Base-Backbone interact. energy: -1.749 local terms energy: -198.616466 where: bonds (distance) C4'-P energy: -35.448 bonds (distance) P-C4' energy: -32.842 flat angles C4'-P-C4' energy: -45.938 flat angles P-C4'-P energy: -30.583 tors. eta vs tors. theta energy: -53.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -638.604887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.604887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.604887 (E_RNA) where: Base-Base interactions energy: -445.618 where: short stacking energy: -179.832 Base-Backbone interact. energy: 0.282 local terms energy: -193.269106 where: bonds (distance) C4'-P energy: -35.598 bonds (distance) P-C4' energy: -39.160 flat angles C4'-P-C4' energy: -41.128 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -52.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -631.348202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.348202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.348202 (E_RNA) where: Base-Base interactions energy: -449.451 where: short stacking energy: -192.290 Base-Backbone interact. energy: -0.053 local terms energy: -181.844708 where: bonds (distance) C4'-P energy: -43.966 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -34.682 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -54.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -604.024461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.024461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.024461 (E_RNA) where: Base-Base interactions energy: -425.851 where: short stacking energy: -179.705 Base-Backbone interact. energy: -0.263 local terms energy: -177.910779 where: bonds (distance) C4'-P energy: -36.625 bonds (distance) P-C4' energy: -38.268 flat angles C4'-P-C4' energy: -38.207 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -46.114 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: 2 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -575.888551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.888551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.888551 (E_RNA) where: Base-Base interactions energy: -395.004 where: short stacking energy: -180.193 Base-Backbone interact. energy: -0.694 local terms energy: -180.190911 where: bonds (distance) C4'-P energy: -35.891 bonds (distance) P-C4' energy: -41.823 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -55.031 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: 1 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -484.545240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.545240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.545240 (E_RNA) where: Base-Base interactions energy: -318.152 where: short stacking energy: -146.257 Base-Backbone interact. energy: 0.943 local terms energy: -167.336254 where: bonds (distance) C4'-P energy: -36.918 bonds (distance) P-C4' energy: -35.000 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -38.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -396.332939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.332939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.332939 (E_RNA) where: Base-Base interactions energy: -243.881 where: short stacking energy: -108.685 Base-Backbone interact. energy: -0.465 local terms energy: -151.986639 where: bonds (distance) C4'-P energy: -32.824 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -37.983 flat angles P-C4'-P energy: -29.304 tors. eta vs tors. theta energy: -24.249 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: 8 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -395.582199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.582199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.582199 (E_RNA) where: Base-Base interactions energy: -246.532 where: short stacking energy: -122.745 Base-Backbone interact. energy: -0.402 local terms energy: -148.648155 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -36.103 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -32.034 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: 5 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -298.681581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.681581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.681581 (E_RNA) where: Base-Base interactions energy: -159.452 where: short stacking energy: -91.340 Base-Backbone interact. energy: -2.527 local terms energy: -136.701933 where: bonds (distance) C4'-P energy: -36.664 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -34.754 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -11.659 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: 6 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -684.253617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.253617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.253617 (E_RNA) where: Base-Base interactions energy: -478.193 where: short stacking energy: -208.681 Base-Backbone interact. energy: -0.518 local terms energy: -205.542377 where: bonds (distance) C4'-P energy: -41.800 bonds (distance) P-C4' energy: -42.092 flat angles C4'-P-C4' energy: -40.207 flat angles P-C4'-P energy: -28.918 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: 2, replica: 9 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -671.190639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.190639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.190639 (E_RNA) where: Base-Base interactions energy: -465.989 where: short stacking energy: -192.681 Base-Backbone interact. energy: -1.074 local terms energy: -204.127265 where: bonds (distance) C4'-P energy: -38.508 bonds (distance) P-C4' energy: -39.353 flat angles C4'-P-C4' energy: -44.520 flat angles P-C4'-P energy: -29.213 tors. eta vs tors. theta energy: -52.534 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: 7 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -648.574691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.574691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.574691 (E_RNA) where: Base-Base interactions energy: -457.055 where: short stacking energy: -181.961 Base-Backbone interact. energy: 0.277 local terms energy: -191.796573 where: bonds (distance) C4'-P energy: -36.894 bonds (distance) P-C4' energy: -35.133 flat angles C4'-P-C4' energy: -37.221 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -55.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -632.202018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.202018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.202018 (E_RNA) where: Base-Base interactions energy: -439.172 where: short stacking energy: -192.342 Base-Backbone interact. energy: 0.246 local terms energy: -193.275701 where: bonds (distance) C4'-P energy: -32.965 bonds (distance) P-C4' energy: -37.363 flat angles C4'-P-C4' energy: -41.854 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -54.039 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: 176 Temperature: 1.100000 Total energy: -617.824865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.824865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.824865 (E_RNA) where: Base-Base interactions energy: -435.368 where: short stacking energy: -185.430 Base-Backbone interact. energy: -0.480 local terms energy: -181.976865 where: bonds (distance) C4'-P energy: -32.444 bonds (distance) P-C4' energy: -35.757 flat angles C4'-P-C4' energy: -39.959 flat angles P-C4'-P energy: -27.031 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: 2 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -582.771036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.771036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.771036 (E_RNA) where: Base-Base interactions energy: -402.195 where: short stacking energy: -179.949 Base-Backbone interact. energy: -0.078 local terms energy: -180.498106 where: bonds (distance) C4'-P energy: -31.887 bonds (distance) P-C4' energy: -38.437 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -27.777 tors. eta vs tors. theta energy: -50.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -439.150262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.150262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.150262 (E_RNA) where: Base-Base interactions energy: -270.464 where: short stacking energy: -130.906 Base-Backbone interact. energy: 0.411 local terms energy: -169.097211 where: bonds (distance) C4'-P energy: -30.733 bonds (distance) P-C4' energy: -33.125 flat angles C4'-P-C4' energy: -36.182 flat angles P-C4'-P energy: -32.662 tors. eta vs tors. theta energy: -36.397 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: 8, replica: 1 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -465.786708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.786708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.786708 (E_RNA) where: Base-Base interactions energy: -299.398 where: short stacking energy: -131.959 Base-Backbone interact. energy: -2.824 local terms energy: -163.564318 where: bonds (distance) C4'-P energy: -29.453 bonds (distance) P-C4' energy: -33.148 flat angles C4'-P-C4' energy: -41.365 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -34.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -411.516967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.516967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.516967 (E_RNA) where: Base-Base interactions energy: -267.555 where: short stacking energy: -107.948 Base-Backbone interact. energy: 2.971 local terms energy: -146.932563 where: bonds (distance) C4'-P energy: -29.983 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -38.985 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -23.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -301.168000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.168000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.168000 (E_RNA) where: Base-Base interactions energy: -161.330 where: short stacking energy: -94.462 Base-Backbone interact. energy: -0.778 local terms energy: -139.059985 where: bonds (distance) C4'-P energy: -32.844 bonds (distance) P-C4' energy: -33.188 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -21.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -697.697992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.697992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.697992 (E_RNA) where: Base-Base interactions energy: -480.097 where: short stacking energy: -206.789 Base-Backbone interact. energy: -1.167 local terms energy: -216.433760 where: bonds (distance) C4'-P energy: -40.925 bonds (distance) P-C4' energy: -46.652 flat angles C4'-P-C4' energy: -45.097 flat angles P-C4'-P energy: -31.811 tors. eta vs tors. theta energy: -51.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -684.630440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.630440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.630440 (E_RNA) where: Base-Base interactions energy: -473.855 where: short stacking energy: -191.664 Base-Backbone interact. energy: -0.805 local terms energy: -209.969601 where: bonds (distance) C4'-P energy: -38.584 bonds (distance) P-C4' energy: -42.158 flat angles C4'-P-C4' energy: -41.656 flat angles P-C4'-P energy: -32.979 tors. eta vs tors. theta energy: -54.593 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: 3, replica: 9 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -662.604498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.604498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.604498 (E_RNA) where: Base-Base interactions energy: -460.765 where: short stacking energy: -191.885 Base-Backbone interact. energy: -0.797 local terms energy: -201.043303 where: bonds (distance) C4'-P energy: -39.846 bonds (distance) P-C4' energy: -35.074 flat angles C4'-P-C4' energy: -44.460 flat angles P-C4'-P energy: -30.671 tors. eta vs tors. theta energy: -50.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -634.165916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.165916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.165916 (E_RNA) where: Base-Base interactions energy: -441.067 where: short stacking energy: -183.213 Base-Backbone interact. energy: -0.460 local terms energy: -192.639041 where: bonds (distance) C4'-P energy: -39.452 bonds (distance) P-C4' energy: -38.840 flat angles C4'-P-C4' energy: -35.522 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -54.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -608.044448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.044448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.044448 (E_RNA) where: Base-Base interactions energy: -429.695 where: short stacking energy: -187.506 Base-Backbone interact. energy: -0.509 local terms energy: -177.841172 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -34.279 flat angles C4'-P-C4' energy: -41.308 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -54.543 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: 2 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -531.510975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.510975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.510975 (E_RNA) where: Base-Base interactions energy: -349.636 where: short stacking energy: -156.735 Base-Backbone interact. energy: 0.293 local terms energy: -182.167701 where: bonds (distance) C4'-P energy: -36.301 bonds (distance) P-C4' energy: -38.942 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -27.100 tors. eta vs tors. theta energy: -46.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -438.919509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.919509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.919509 (E_RNA) where: Base-Base interactions energy: -280.070 where: short stacking energy: -130.531 Base-Backbone interact. energy: -1.061 local terms energy: -157.788968 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -33.617 flat angles C4'-P-C4' energy: -36.505 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -32.823 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: 8, replica: 1 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -406.996203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.996203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.996203 (E_RNA) where: Base-Base interactions energy: -270.394 where: short stacking energy: -125.845 Base-Backbone interact. energy: 0.131 local terms energy: -136.733299 where: bonds (distance) C4'-P energy: -31.115 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -38.545 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -20.666 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: 8 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -399.684087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.684087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.684087 (E_RNA) where: Base-Base interactions energy: -231.473 where: short stacking energy: -112.641 Base-Backbone interact. energy: 1.917 local terms energy: -170.128023 where: bonds (distance) C4'-P energy: -35.595 bonds (distance) P-C4' energy: -40.384 flat angles C4'-P-C4' energy: -42.018 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -32.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -273.478273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.478273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.478273 (E_RNA) where: Base-Base interactions energy: -155.301 where: short stacking energy: -70.812 Base-Backbone interact. energy: 0.728 local terms energy: -118.905120 where: bonds (distance) C4'-P energy: -33.205 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -39.327 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: 0.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -675.787611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.787611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.787611 (E_RNA) where: Base-Base interactions energy: -473.441 where: short stacking energy: -197.559 Base-Backbone interact. energy: -0.956 local terms energy: -201.390597 where: bonds (distance) C4'-P energy: -39.967 bonds (distance) P-C4' energy: -37.647 flat angles C4'-P-C4' energy: -42.745 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -55.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -669.466194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.466194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.466194 (E_RNA) where: Base-Base interactions energy: -476.156 where: short stacking energy: -202.787 Base-Backbone interact. energy: -1.109 local terms energy: -192.201099 where: bonds (distance) C4'-P energy: -32.675 bonds (distance) P-C4' energy: -38.664 flat angles C4'-P-C4' energy: -41.918 flat angles P-C4'-P energy: -28.079 tors. eta vs tors. theta energy: -50.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -654.458736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.458736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.458736 (E_RNA) where: Base-Base interactions energy: -450.975 where: short stacking energy: -196.291 Base-Backbone interact. energy: -0.204 local terms energy: -203.279675 where: bonds (distance) C4'-P energy: -33.623 bonds (distance) P-C4' energy: -40.408 flat angles C4'-P-C4' energy: -44.950 flat angles P-C4'-P energy: -33.825 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -652.099282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.099282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.099282 (E_RNA) where: Base-Base interactions energy: -456.150 where: short stacking energy: -189.663 Base-Backbone interact. energy: -0.328 local terms energy: -195.622211 where: bonds (distance) C4'-P energy: -34.789 bonds (distance) P-C4' energy: -36.115 flat angles C4'-P-C4' energy: -39.703 flat angles P-C4'-P energy: -29.698 tors. eta vs tors. theta energy: -55.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -614.543067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.543067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.543067 (E_RNA) where: Base-Base interactions energy: -427.647 where: short stacking energy: -176.332 Base-Backbone interact. energy: -1.250 local terms energy: -185.645827 where: bonds (distance) C4'-P energy: -37.444 bonds (distance) P-C4' energy: -36.089 flat angles C4'-P-C4' energy: -40.675 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -45.715 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: 6, replica: 2 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -565.962821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.962821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.962821 (E_RNA) where: Base-Base interactions energy: -386.008 where: short stacking energy: -174.276 Base-Backbone interact. energy: 0.032 local terms energy: -179.986373 where: bonds (distance) C4'-P energy: -41.515 bonds (distance) P-C4' energy: -38.187 flat angles C4'-P-C4' energy: -35.933 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -41.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -420.948065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.948065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.948065 (E_RNA) where: Base-Base interactions energy: -274.228 where: short stacking energy: -128.529 Base-Backbone interact. energy: -1.778 local terms energy: -144.942644 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -32.039 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -28.005 tors. eta vs tors. theta energy: -27.936 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: 8, replica: 1 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -425.476699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.476699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.476699 (E_RNA) where: Base-Base interactions energy: -274.697 where: short stacking energy: -118.022 Base-Backbone interact. energy: -0.553 local terms energy: -150.226439 where: bonds (distance) C4'-P energy: -32.543 bonds (distance) P-C4' energy: -32.805 flat angles C4'-P-C4' energy: -39.091 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -23.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -388.549488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.549488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.549488 (E_RNA) where: Base-Base interactions energy: -252.126 where: short stacking energy: -104.267 Base-Backbone interact. energy: 4.762 local terms energy: -141.185522 where: bonds (distance) C4'-P energy: -35.530 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -36.796 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -16.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -310.533130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.533130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.533130 (E_RNA) where: Base-Base interactions energy: -196.294 where: short stacking energy: -94.934 Base-Backbone interact. energy: 1.993 local terms energy: -116.231776 where: bonds (distance) C4'-P energy: -32.837 bonds (distance) P-C4' energy: -33.983 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -7.842 tors. eta vs tors. theta energy: -16.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -690.081976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.081976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.081976 (E_RNA) where: Base-Base interactions energy: -478.846 where: short stacking energy: -202.175 Base-Backbone interact. energy: -0.111 local terms energy: -211.124921 where: bonds (distance) C4'-P energy: -37.986 bonds (distance) P-C4' energy: -41.455 flat angles C4'-P-C4' energy: -42.906 flat angles P-C4'-P energy: -28.993 tors. eta vs tors. theta energy: -59.784 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: 6 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -686.480803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.480803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.480803 (E_RNA) where: Base-Base interactions energy: -475.722 where: short stacking energy: -209.604 Base-Backbone interact. energy: -0.285 local terms energy: -210.474114 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -38.661 flat angles C4'-P-C4' energy: -45.851 flat angles P-C4'-P energy: -33.548 tors. eta vs tors. theta energy: -62.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -656.379917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.379917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.379917 (E_RNA) where: Base-Base interactions energy: -463.400 where: short stacking energy: -185.088 Base-Backbone interact. energy: 0.164 local terms energy: -193.143583 where: bonds (distance) C4'-P energy: -34.465 bonds (distance) P-C4' energy: -34.468 flat angles C4'-P-C4' energy: -44.808 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -53.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -635.285256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.285256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.285256 (E_RNA) where: Base-Base interactions energy: -433.826 where: short stacking energy: -190.197 Base-Backbone interact. energy: -1.087 local terms energy: -200.372363 where: bonds (distance) C4'-P energy: -37.174 bonds (distance) P-C4' energy: -40.454 flat angles C4'-P-C4' energy: -40.850 flat angles P-C4'-P energy: -30.294 tors. eta vs tors. theta energy: -51.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -631.309882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.309882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.309882 (E_RNA) where: Base-Base interactions energy: -446.372 where: short stacking energy: -176.906 Base-Backbone interact. energy: -0.065 local terms energy: -184.872877 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -34.689 flat angles C4'-P-C4' energy: -38.098 flat angles P-C4'-P energy: -27.752 tors. eta vs tors. theta energy: -55.239 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: 2 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -547.146667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.146667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.146667 (E_RNA) where: Base-Base interactions energy: -369.280 where: short stacking energy: -174.267 Base-Backbone interact. energy: -0.810 local terms energy: -177.056678 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -32.676 flat angles C4'-P-C4' energy: -41.906 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -45.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -431.974731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.974731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.974731 (E_RNA) where: Base-Base interactions energy: -285.579 where: short stacking energy: -148.903 Base-Backbone interact. energy: 1.446 local terms energy: -147.841213 where: bonds (distance) C4'-P energy: -33.169 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -37.601 flat angles P-C4'-P energy: -15.609 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: 8, replica: 8 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -411.030831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.030831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.030831 (E_RNA) where: Base-Base interactions energy: -265.210 where: short stacking energy: -118.569 Base-Backbone interact. energy: 2.162 local terms energy: -147.983128 where: bonds (distance) C4'-P energy: -31.450 bonds (distance) P-C4' energy: -42.430 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -19.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -431.039228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.039228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.039228 (E_RNA) where: Base-Base interactions energy: -286.282 where: short stacking energy: -115.213 Base-Backbone interact. energy: -1.239 local terms energy: -143.517716 where: bonds (distance) C4'-P energy: -29.122 bonds (distance) P-C4' energy: -39.597 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -21.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -289.759633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.759633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.759633 (E_RNA) where: Base-Base interactions energy: -169.503 where: short stacking energy: -84.550 Base-Backbone interact. energy: 0.624 local terms energy: -120.880975 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -10.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -691.176940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.176940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.176940 (E_RNA) where: Base-Base interactions energy: -477.266 where: short stacking energy: -200.195 Base-Backbone interact. energy: 0.468 local terms energy: -214.378054 where: bonds (distance) C4'-P energy: -38.259 bonds (distance) P-C4' energy: -38.256 flat angles C4'-P-C4' energy: -43.510 flat angles P-C4'-P energy: -33.191 tors. eta vs tors. theta energy: -61.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -679.166719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.166719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.166719 (E_RNA) where: Base-Base interactions energy: -474.440 where: short stacking energy: -204.155 Base-Backbone interact. energy: -0.566 local terms energy: -204.160756 where: bonds (distance) C4'-P energy: -36.346 bonds (distance) P-C4' energy: -36.479 flat angles C4'-P-C4' energy: -45.855 flat angles P-C4'-P energy: -28.451 tors. eta vs tors. theta energy: -57.030 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: 4 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -636.684229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.684229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.684229 (E_RNA) where: Base-Base interactions energy: -434.080 where: short stacking energy: -196.291 Base-Backbone interact. energy: -2.278 local terms energy: -200.325404 where: bonds (distance) C4'-P energy: -33.354 bonds (distance) P-C4' energy: -41.254 flat angles C4'-P-C4' energy: -40.854 flat angles P-C4'-P energy: -27.306 tors. eta vs tors. theta energy: -57.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -653.082843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.082843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.082843 (E_RNA) where: Base-Base interactions energy: -468.079 where: short stacking energy: -180.383 Base-Backbone interact. energy: -0.442 local terms energy: -184.560926 where: bonds (distance) C4'-P energy: -38.861 bonds (distance) P-C4' energy: -35.318 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -29.149 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -636.383430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.383430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.383430 (E_RNA) where: Base-Base interactions energy: -453.960 where: short stacking energy: -187.174 Base-Backbone interact. energy: -0.316 local terms energy: -182.107803 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -42.455 flat angles C4'-P-C4' energy: -39.262 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -50.088 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: 2 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -564.844894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.844894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.844894 (E_RNA) where: Base-Base interactions energy: -359.928 where: short stacking energy: -169.404 Base-Backbone interact. energy: -0.138 local terms energy: -204.778264 where: bonds (distance) C4'-P energy: -39.000 bonds (distance) P-C4' energy: -41.749 flat angles C4'-P-C4' energy: -45.627 flat angles P-C4'-P energy: -28.253 tors. eta vs tors. theta energy: -50.150 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: 3 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -450.941385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.941385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.941385 (E_RNA) where: Base-Base interactions energy: -298.982 where: short stacking energy: -124.045 Base-Backbone interact. energy: -0.779 local terms energy: -151.180120 where: bonds (distance) C4'-P energy: -33.959 bonds (distance) P-C4' energy: -32.625 flat angles C4'-P-C4' energy: -38.339 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -25.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -450.778450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.778450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.778450 (E_RNA) where: Base-Base interactions energy: -295.205 where: short stacking energy: -130.949 Base-Backbone interact. energy: 0.131 local terms energy: -155.704594 where: bonds (distance) C4'-P energy: -32.091 bonds (distance) P-C4' energy: -31.584 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -30.595 tors. eta vs tors. theta energy: -29.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -431.068968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.068968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.068968 (E_RNA) where: Base-Base interactions energy: -294.542 where: short stacking energy: -121.827 Base-Backbone interact. energy: 4.478 local terms energy: -141.005620 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -26.803 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: 10, replica: 5 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -256.523227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.523227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.523227 (E_RNA) where: Base-Base interactions energy: -149.415 where: short stacking energy: -80.360 Base-Backbone interact. energy: 0.732 local terms energy: -107.839767 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -31.289 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -3.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -702.103535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.103535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.103535 (E_RNA) where: Base-Base interactions energy: -485.686 where: short stacking energy: -195.675 Base-Backbone interact. energy: 0.166 local terms energy: -216.583886 where: bonds (distance) C4'-P energy: -42.212 bonds (distance) P-C4' energy: -40.294 flat angles C4'-P-C4' energy: -40.360 flat angles P-C4'-P energy: -32.867 tors. eta vs tors. theta energy: -60.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -677.076880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.076880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.076880 (E_RNA) where: Base-Base interactions energy: -470.124 where: short stacking energy: -201.775 Base-Backbone interact. energy: 0.531 local terms energy: -207.483813 where: bonds (distance) C4'-P energy: -44.957 bonds (distance) P-C4' energy: -37.113 flat angles C4'-P-C4' energy: -43.594 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -55.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -651.484941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.484941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.484941 (E_RNA) where: Base-Base interactions energy: -458.524 where: short stacking energy: -196.346 Base-Backbone interact. energy: -1.875 local terms energy: -191.085297 where: bonds (distance) C4'-P energy: -31.831 bonds (distance) P-C4' energy: -37.525 flat angles C4'-P-C4' energy: -41.398 flat angles P-C4'-P energy: -27.910 tors. eta vs tors. theta energy: -52.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -647.555908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.555908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.555908 (E_RNA) where: Base-Base interactions energy: -461.082 where: short stacking energy: -195.948 Base-Backbone interact. energy: -0.161 local terms energy: -186.312364 where: bonds (distance) C4'-P energy: -32.444 bonds (distance) P-C4' energy: -31.826 flat angles C4'-P-C4' energy: -45.314 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -53.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -627.577627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.577627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.577627 (E_RNA) where: Base-Base interactions energy: -443.912 where: short stacking energy: -185.189 Base-Backbone interact. energy: 0.820 local terms energy: -184.485471 where: bonds (distance) C4'-P energy: -33.661 bonds (distance) P-C4' energy: -37.042 flat angles C4'-P-C4' energy: -36.216 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -51.300 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: 2 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -553.077669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.077669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.077669 (E_RNA) where: Base-Base interactions energy: -352.540 where: short stacking energy: -173.406 Base-Backbone interact. energy: -0.769 local terms energy: -199.768643 where: bonds (distance) C4'-P energy: -32.888 bonds (distance) P-C4' energy: -42.064 flat angles C4'-P-C4' energy: -41.299 flat angles P-C4'-P energy: -32.916 tors. eta vs tors. theta energy: -50.602 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: 3 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -462.848731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.848731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.848731 (E_RNA) where: Base-Base interactions energy: -314.528 where: short stacking energy: -129.638 Base-Backbone interact. energy: -0.548 local terms energy: -147.772877 where: bonds (distance) C4'-P energy: -35.415 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -29.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -431.759793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.759793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.759793 (E_RNA) where: Base-Base interactions energy: -272.857 where: short stacking energy: -127.902 Base-Backbone interact. energy: 0.122 local terms energy: -159.024721 where: bonds (distance) C4'-P energy: -39.743 bonds (distance) P-C4' energy: -34.652 flat angles C4'-P-C4' energy: -36.721 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -23.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -394.492535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.492535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.492535 (E_RNA) where: Base-Base interactions energy: -255.113 where: short stacking energy: -104.164 Base-Backbone interact. energy: -1.319 local terms energy: -138.060959 where: bonds (distance) C4'-P energy: -30.874 bonds (distance) P-C4' energy: -32.727 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -19.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -326.484191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.484191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.484191 (E_RNA) where: Base-Base interactions energy: -199.478 where: short stacking energy: -89.209 Base-Backbone interact. energy: 0.529 local terms energy: -127.535138 where: bonds (distance) C4'-P energy: -31.576 bonds (distance) P-C4' energy: -34.395 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -9.628 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: 6 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -693.415729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.415729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.415729 (E_RNA) where: Base-Base interactions energy: -493.811 where: short stacking energy: -205.008 Base-Backbone interact. energy: -0.300 local terms energy: -199.304850 where: bonds (distance) C4'-P energy: -33.957 bonds (distance) P-C4' energy: -36.128 flat angles C4'-P-C4' energy: -45.549 flat angles P-C4'-P energy: -28.557 tors. eta vs tors. theta energy: -55.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -688.374316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.374316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.374316 (E_RNA) where: Base-Base interactions energy: -477.499 where: short stacking energy: -207.926 Base-Backbone interact. energy: -0.417 local terms energy: -210.458224 where: bonds (distance) C4'-P energy: -32.766 bonds (distance) P-C4' energy: -40.094 flat angles C4'-P-C4' energy: -47.280 flat angles P-C4'-P energy: -32.728 tors. eta vs tors. theta energy: -57.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -657.048849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.048849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.048849 (E_RNA) where: Base-Base interactions energy: -455.909 where: short stacking energy: -190.873 Base-Backbone interact. energy: -0.401 local terms energy: -200.739701 where: bonds (distance) C4'-P energy: -39.102 bonds (distance) P-C4' energy: -41.113 flat angles C4'-P-C4' energy: -38.351 flat angles P-C4'-P energy: -26.337 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: 4, replica: 10 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -652.953766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.953766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.953766 (E_RNA) where: Base-Base interactions energy: -466.373 where: short stacking energy: -197.056 Base-Backbone interact. energy: -1.676 local terms energy: -184.904717 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -37.240 flat angles C4'-P-C4' energy: -39.532 flat angles P-C4'-P energy: -25.969 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: 5, replica: 9 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -621.066466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.066466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.066466 (E_RNA) where: Base-Base interactions energy: -441.937 where: short stacking energy: -176.864 Base-Backbone interact. energy: -1.096 local terms energy: -178.032754 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -38.268 flat angles C4'-P-C4' energy: -41.832 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -48.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -573.821899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.821899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.821899 (E_RNA) where: Base-Base interactions energy: -392.329 where: short stacking energy: -173.406 Base-Backbone interact. energy: -0.595 local terms energy: -180.897713 where: bonds (distance) C4'-P energy: -34.934 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -39.375 flat angles P-C4'-P energy: -30.520 tors. eta vs tors. theta energy: -46.190 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: 3 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -449.767554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.767554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.767554 (E_RNA) where: Base-Base interactions energy: -292.462 where: short stacking energy: -119.759 Base-Backbone interact. energy: -0.596 local terms energy: -156.709639 where: bonds (distance) C4'-P energy: -36.421 bonds (distance) P-C4' energy: -34.849 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -25.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -438.143107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.143107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.143107 (E_RNA) where: Base-Base interactions energy: -280.666 where: short stacking energy: -122.287 Base-Backbone interact. energy: 0.826 local terms energy: -158.303675 where: bonds (distance) C4'-P energy: -32.578 bonds (distance) P-C4' energy: -41.230 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -32.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -407.223250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.223250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.223250 (E_RNA) where: Base-Base interactions energy: -288.065 where: short stacking energy: -105.480 Base-Backbone interact. energy: -1.429 local terms energy: -117.729736 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -15.686 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -28.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -251.154629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.154629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.154629 (E_RNA) where: Base-Base interactions energy: -132.894 where: short stacking energy: -78.745 Base-Backbone interact. energy: 3.520 local terms energy: -121.780867 where: bonds (distance) C4'-P energy: -32.368 bonds (distance) P-C4' energy: -38.767 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -4.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -695.402122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.402122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.402122 (E_RNA) where: Base-Base interactions energy: -484.627 where: short stacking energy: -209.100 Base-Backbone interact. energy: -1.400 local terms energy: -209.375038 where: bonds (distance) C4'-P energy: -39.476 bonds (distance) P-C4' energy: -37.769 flat angles C4'-P-C4' energy: -47.734 flat angles P-C4'-P energy: -28.104 tors. eta vs tors. theta energy: -56.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -671.722443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.722443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.722443 (E_RNA) where: Base-Base interactions energy: -469.789 where: short stacking energy: -191.258 Base-Backbone interact. energy: 1.759 local terms energy: -203.692131 where: bonds (distance) C4'-P energy: -31.801 bonds (distance) P-C4' energy: -35.360 flat angles C4'-P-C4' energy: -43.528 flat angles P-C4'-P energy: -37.132 tors. eta vs tors. theta energy: -55.872 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: 183 Temperature: 1.000000 Total energy: -653.810181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.810181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.810181 (E_RNA) where: Base-Base interactions energy: -449.290 where: short stacking energy: -201.775 Base-Backbone interact. energy: -1.272 local terms energy: -203.248539 where: bonds (distance) C4'-P energy: -31.081 bonds (distance) P-C4' energy: -41.516 flat angles C4'-P-C4' energy: -45.111 flat angles P-C4'-P energy: -30.859 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: 4, replica: 10 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -667.394465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.394465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.394465 (E_RNA) where: Base-Base interactions energy: -478.911 where: short stacking energy: -183.923 Base-Backbone interact. energy: -0.801 local terms energy: -187.683033 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -39.021 flat angles C4'-P-C4' energy: -37.980 flat angles P-C4'-P energy: -27.936 tors. eta vs tors. theta energy: -53.569 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: 9 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -630.180011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.180011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.180011 (E_RNA) where: Base-Base interactions energy: -438.220 where: short stacking energy: -180.608 Base-Backbone interact. energy: -0.351 local terms energy: -191.609906 where: bonds (distance) C4'-P energy: -40.866 bonds (distance) P-C4' energy: -37.490 flat angles C4'-P-C4' energy: -40.211 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -53.850 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: 2 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -561.912920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.912920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.912920 (E_RNA) where: Base-Base interactions energy: -373.792 where: short stacking energy: -164.933 Base-Backbone interact. energy: -0.145 local terms energy: -187.975526 where: bonds (distance) C4'-P energy: -34.525 bonds (distance) P-C4' energy: -32.314 flat angles C4'-P-C4' energy: -41.736 flat angles P-C4'-P energy: -32.891 tors. eta vs tors. theta energy: -46.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -514.477628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.477628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.477628 (E_RNA) where: Base-Base interactions energy: -337.636 where: short stacking energy: -155.971 Base-Backbone interact. energy: 0.425 local terms energy: -177.267346 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -35.171 flat angles C4'-P-C4' energy: -46.224 flat angles P-C4'-P energy: -29.417 tors. eta vs tors. theta energy: -44.068 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: 1 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -456.389241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.389241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.389241 (E_RNA) where: Base-Base interactions energy: -306.242 where: short stacking energy: -128.182 Base-Backbone interact. energy: -0.046 local terms energy: -150.101232 where: bonds (distance) C4'-P energy: -37.689 bonds (distance) P-C4' energy: -34.408 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -29.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -394.156452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.156452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.156452 (E_RNA) where: Base-Base interactions energy: -265.892 where: short stacking energy: -123.082 Base-Backbone interact. energy: 0.957 local terms energy: -129.221347 where: bonds (distance) C4'-P energy: -36.059 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -18.496 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: 5 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -273.411728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.411728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.411728 (E_RNA) where: Base-Base interactions energy: -150.678 where: short stacking energy: -87.866 Base-Backbone interact. energy: -0.217 local terms energy: -122.516516 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -10.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -693.917315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.917315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.917315 (E_RNA) where: Base-Base interactions energy: -492.825 where: short stacking energy: -214.809 Base-Backbone interact. energy: -0.055 local terms energy: -201.037874 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -41.875 flat angles C4'-P-C4' energy: -46.511 flat angles P-C4'-P energy: -29.180 tors. eta vs tors. theta energy: -59.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -679.091781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.091781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.091781 (E_RNA) where: Base-Base interactions energy: -475.305 where: short stacking energy: -200.538 Base-Backbone interact. energy: -0.139 local terms energy: -203.647872 where: bonds (distance) C4'-P energy: -35.524 bonds (distance) P-C4' energy: -38.787 flat angles C4'-P-C4' energy: -46.385 flat angles P-C4'-P energy: -27.130 tors. eta vs tors. theta energy: -55.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -678.013502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.013502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.013502 (E_RNA) where: Base-Base interactions energy: -481.242 where: short stacking energy: -203.918 Base-Backbone interact. energy: -0.976 local terms energy: -195.795250 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -34.751 flat angles C4'-P-C4' energy: -43.552 flat angles P-C4'-P energy: -34.606 tors. eta vs tors. theta energy: -56.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -638.773876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.773876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.773876 (E_RNA) where: Base-Base interactions energy: -430.254 where: short stacking energy: -193.902 Base-Backbone interact. energy: -0.426 local terms energy: -208.093556 where: bonds (distance) C4'-P energy: -35.784 bonds (distance) P-C4' energy: -40.552 flat angles C4'-P-C4' energy: -40.254 flat angles P-C4'-P energy: -32.411 tors. eta vs tors. theta energy: -59.093 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: 2 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -603.120737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.120737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.120737 (E_RNA) where: Base-Base interactions energy: -401.448 where: short stacking energy: -187.577 Base-Backbone interact. energy: -0.901 local terms energy: -200.771342 where: bonds (distance) C4'-P energy: -40.281 bonds (distance) P-C4' energy: -33.636 flat angles C4'-P-C4' energy: -42.767 flat angles P-C4'-P energy: -27.458 tors. eta vs tors. theta energy: -56.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -587.504845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.504845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.504845 (E_RNA) where: Base-Base interactions energy: -409.785 where: short stacking energy: -163.408 Base-Backbone interact. energy: 0.342 local terms energy: -178.062029 where: bonds (distance) C4'-P energy: -33.494 bonds (distance) P-C4' energy: -37.469 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -47.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -510.986395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.986395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.986395 (E_RNA) where: Base-Base interactions energy: -337.997 where: short stacking energy: -146.640 Base-Backbone interact. energy: -0.169 local terms energy: -172.820181 where: bonds (distance) C4'-P energy: -36.028 bonds (distance) P-C4' energy: -31.197 flat angles C4'-P-C4' energy: -44.957 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -40.736 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: 1 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -467.098732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.098732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.098732 (E_RNA) where: Base-Base interactions energy: -302.854 where: short stacking energy: -127.810 Base-Backbone interact. energy: -0.900 local terms energy: -163.344546 where: bonds (distance) C4'-P energy: -42.463 bonds (distance) P-C4' energy: -37.138 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -34.206 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: 8 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -410.011131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.011131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.011131 (E_RNA) where: Base-Base interactions energy: -265.185 where: short stacking energy: -112.051 Base-Backbone interact. energy: -1.515 local terms energy: -143.310971 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -40.846 flat angles C4'-P-C4' energy: -36.265 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -22.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -272.473486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.473486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.473486 (E_RNA) where: Base-Base interactions energy: -149.033 where: short stacking energy: -77.503 Base-Backbone interact. energy: -0.831 local terms energy: -122.609311 where: bonds (distance) C4'-P energy: -36.338 bonds (distance) P-C4' energy: -35.462 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -11.925 tors. eta vs tors. theta energy: -5.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -698.549122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.549122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.549122 (E_RNA) where: Base-Base interactions energy: -494.633 where: short stacking energy: -211.944 Base-Backbone interact. energy: -0.546 local terms energy: -203.370604 where: bonds (distance) C4'-P energy: -36.551 bonds (distance) P-C4' energy: -41.508 flat angles C4'-P-C4' energy: -40.036 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: -57.754 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: 10 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -683.939166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.939166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.939166 (E_RNA) where: Base-Base interactions energy: -487.778 where: short stacking energy: -199.791 Base-Backbone interact. energy: -0.945 local terms energy: -195.215999 where: bonds (distance) C4'-P energy: -30.802 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -44.433 flat angles P-C4'-P energy: -35.974 tors. eta vs tors. theta energy: -55.968 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: 6 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -666.629369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.629369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.629369 (E_RNA) where: Base-Base interactions energy: -457.137 where: short stacking energy: -188.029 Base-Backbone interact. energy: -0.987 local terms energy: -208.505692 where: bonds (distance) C4'-P energy: -36.988 bonds (distance) P-C4' energy: -44.405 flat angles C4'-P-C4' energy: -42.753 flat angles P-C4'-P energy: -30.768 tors. eta vs tors. theta energy: -53.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -611.578087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.578087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.578087 (E_RNA) where: Base-Base interactions energy: -435.243 where: short stacking energy: -194.175 Base-Backbone interact. energy: -0.454 local terms energy: -175.881890 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -38.983 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -55.328 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: 5, replica: 2 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -595.945197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.945197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.945197 (E_RNA) where: Base-Base interactions energy: -403.678 where: short stacking energy: -185.069 Base-Backbone interact. energy: -0.187 local terms energy: -192.080033 where: bonds (distance) C4'-P energy: -29.284 bonds (distance) P-C4' energy: -33.658 flat angles C4'-P-C4' energy: -46.821 flat angles P-C4'-P energy: -28.023 tors. eta vs tors. theta energy: -54.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -584.987190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.987190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.987190 (E_RNA) where: Base-Base interactions energy: -404.250 where: short stacking energy: -168.663 Base-Backbone interact. energy: 0.446 local terms energy: -181.183377 where: bonds (distance) C4'-P energy: -33.212 bonds (distance) P-C4' energy: -35.403 flat angles C4'-P-C4' energy: -44.781 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -43.814 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: 3 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -504.051724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.051724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.051724 (E_RNA) where: Base-Base interactions energy: -345.727 where: short stacking energy: -158.964 Base-Backbone interact. energy: -0.659 local terms energy: -157.666453 where: bonds (distance) C4'-P energy: -44.448 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -41.347 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -35.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -435.962414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.962414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.962414 (E_RNA) where: Base-Base interactions energy: -279.219 where: short stacking energy: -111.572 Base-Backbone interact. energy: -1.865 local terms energy: -154.878455 where: bonds (distance) C4'-P energy: -41.307 bonds (distance) P-C4' energy: -32.328 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -28.909 tors. eta vs tors. theta energy: -17.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -399.816036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.816036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.816036 (E_RNA) where: Base-Base interactions energy: -257.739 where: short stacking energy: -120.246 Base-Backbone interact. energy: -0.561 local terms energy: -141.516421 where: bonds (distance) C4'-P energy: -30.795 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -27.740 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: 5 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -304.359165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.359165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.359165 (E_RNA) where: Base-Base interactions energy: -169.045 where: short stacking energy: -87.365 Base-Backbone interact. energy: -0.740 local terms energy: -134.573856 where: bonds (distance) C4'-P energy: -31.059 bonds (distance) P-C4' energy: -37.460 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -14.084 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: 186 Temperature: 0.900000 Total energy: -707.054217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.054217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.054217 (E_RNA) where: Base-Base interactions energy: -497.912 where: short stacking energy: -208.589 Base-Backbone interact. energy: -0.140 local terms energy: -209.002522 where: bonds (distance) C4'-P energy: -37.094 bonds (distance) P-C4' energy: -38.738 flat angles C4'-P-C4' energy: -44.643 flat angles P-C4'-P energy: -32.842 tors. eta vs tors. theta energy: -55.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -676.619821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.619821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.619821 (E_RNA) where: Base-Base interactions energy: -473.261 where: short stacking energy: -204.086 Base-Backbone interact. energy: -2.038 local terms energy: -201.320676 where: bonds (distance) C4'-P energy: -32.199 bonds (distance) P-C4' energy: -37.734 flat angles C4'-P-C4' energy: -38.861 flat angles P-C4'-P energy: -32.071 tors. eta vs tors. theta energy: -60.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -671.677530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.677530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.677530 (E_RNA) where: Base-Base interactions energy: -470.426 where: short stacking energy: -201.725 Base-Backbone interact. energy: -0.432 local terms energy: -200.819604 where: bonds (distance) C4'-P energy: -38.654 bonds (distance) P-C4' energy: -34.245 flat angles C4'-P-C4' energy: -45.899 flat angles P-C4'-P energy: -27.908 tors. eta vs tors. theta energy: -54.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -630.455442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.455442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.455442 (E_RNA) where: Base-Base interactions energy: -432.791 where: short stacking energy: -189.471 Base-Backbone interact. energy: -1.154 local terms energy: -196.509983 where: bonds (distance) C4'-P energy: -39.327 bonds (distance) P-C4' energy: -41.155 flat angles C4'-P-C4' energy: -47.397 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -51.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -608.416523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.416523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.416523 (E_RNA) where: Base-Base interactions energy: -426.282 where: short stacking energy: -168.672 Base-Backbone interact. energy: -0.142 local terms energy: -181.992168 where: bonds (distance) C4'-P energy: -32.528 bonds (distance) P-C4' energy: -36.331 flat angles C4'-P-C4' energy: -41.462 flat angles P-C4'-P energy: -27.427 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: 6, replica: 2 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -568.459459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.459459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.459459 (E_RNA) where: Base-Base interactions energy: -381.721 where: short stacking energy: -180.904 Base-Backbone interact. energy: -0.638 local terms energy: -186.100458 where: bonds (distance) C4'-P energy: -32.553 bonds (distance) P-C4' energy: -34.315 flat angles C4'-P-C4' energy: -39.347 flat angles P-C4'-P energy: -28.241 tors. eta vs tors. theta energy: -51.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -502.079893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.079893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.079893 (E_RNA) where: Base-Base interactions energy: -329.307 where: short stacking energy: -149.175 Base-Backbone interact. energy: -1.033 local terms energy: -171.740143 where: bonds (distance) C4'-P energy: -40.921 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -39.308 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -42.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -446.456944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.456944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.456944 (E_RNA) where: Base-Base interactions energy: -294.448 where: short stacking energy: -132.907 Base-Backbone interact. energy: -1.349 local terms energy: -150.659633 where: bonds (distance) C4'-P energy: -31.645 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -27.592 tors. eta vs tors. theta energy: -31.619 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: 8 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -397.965776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.965776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.965776 (E_RNA) where: Base-Base interactions energy: -240.197 where: short stacking energy: -96.025 Base-Backbone interact. energy: -0.195 local terms energy: -157.573726 where: bonds (distance) C4'-P energy: -33.165 bonds (distance) P-C4' energy: -41.421 flat angles C4'-P-C4' energy: -35.534 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -23.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -307.689282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.689282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.689282 (E_RNA) where: Base-Base interactions energy: -182.668 where: short stacking energy: -96.560 Base-Backbone interact. energy: -0.629 local terms energy: -124.391954 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -13.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -707.895774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.895774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.895774 (E_RNA) where: Base-Base interactions energy: -501.063 where: short stacking energy: -212.335 Base-Backbone interact. energy: -0.737 local terms energy: -206.095315 where: bonds (distance) C4'-P energy: -39.089 bonds (distance) P-C4' energy: -38.531 flat angles C4'-P-C4' energy: -39.013 flat angles P-C4'-P energy: -31.596 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: 2, replica: 6 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -682.050407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.050407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.050407 (E_RNA) where: Base-Base interactions energy: -475.909 where: short stacking energy: -209.333 Base-Backbone interact. energy: -0.115 local terms energy: -206.025982 where: bonds (distance) C4'-P energy: -33.702 bonds (distance) P-C4' energy: -41.951 flat angles C4'-P-C4' energy: -40.574 flat angles P-C4'-P energy: -32.053 tors. eta vs tors. theta energy: -57.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -659.987453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.987453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.987453 (E_RNA) where: Base-Base interactions energy: -458.803 where: short stacking energy: -198.216 Base-Backbone interact. energy: -0.253 local terms energy: -200.931351 where: bonds (distance) C4'-P energy: -30.175 bonds (distance) P-C4' energy: -40.510 flat angles C4'-P-C4' energy: -44.598 flat angles P-C4'-P energy: -30.662 tors. eta vs tors. theta energy: -54.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -620.709237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.709237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.709237 (E_RNA) where: Base-Base interactions energy: -428.701 where: short stacking energy: -184.023 Base-Backbone interact. energy: 0.805 local terms energy: -192.813333 where: bonds (distance) C4'-P energy: -31.062 bonds (distance) P-C4' energy: -37.126 flat angles C4'-P-C4' energy: -41.542 flat angles P-C4'-P energy: -27.545 tors. eta vs tors. theta energy: -55.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -624.505975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.505975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.505975 (E_RNA) where: Base-Base interactions energy: -431.599 where: short stacking energy: -173.741 Base-Backbone interact. energy: -0.355 local terms energy: -192.551606 where: bonds (distance) C4'-P energy: -37.533 bonds (distance) P-C4' energy: -38.743 flat angles C4'-P-C4' energy: -37.994 flat angles P-C4'-P energy: -29.187 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: 6, replica: 2 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -578.440882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.440882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.440882 (E_RNA) where: Base-Base interactions energy: -383.301 where: short stacking energy: -173.980 Base-Backbone interact. energy: -1.371 local terms energy: -193.769335 where: bonds (distance) C4'-P energy: -31.595 bonds (distance) P-C4' energy: -36.765 flat angles C4'-P-C4' energy: -42.833 flat angles P-C4'-P energy: -28.412 tors. eta vs tors. theta energy: -54.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -475.215382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.215382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.215382 (E_RNA) where: Base-Base interactions energy: -321.429 where: short stacking energy: -147.675 Base-Backbone interact. energy: -0.985 local terms energy: -152.800595 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -38.659 flat angles C4'-P-C4' energy: -36.197 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -29.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -429.570872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.570872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.570872 (E_RNA) where: Base-Base interactions energy: -268.432 where: short stacking energy: -122.001 Base-Backbone interact. energy: -1.158 local terms energy: -159.980968 where: bonds (distance) C4'-P energy: -33.315 bonds (distance) P-C4' energy: -40.047 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -29.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -403.907377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.907377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.907377 (E_RNA) where: Base-Base interactions energy: -267.072 where: short stacking energy: -120.067 Base-Backbone interact. energy: 5.349 local terms energy: -142.185011 where: bonds (distance) C4'-P energy: -34.846 bonds (distance) P-C4' energy: -33.833 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -22.825 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: 5 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -340.443525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.443525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.443525 (E_RNA) where: Base-Base interactions energy: -214.637 where: short stacking energy: -111.164 Base-Backbone interact. energy: -0.610 local terms energy: -125.195982 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -26.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -689.913315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.913315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.913315 (E_RNA) where: Base-Base interactions energy: -480.167 where: short stacking energy: -207.145 Base-Backbone interact. energy: -1.462 local terms energy: -208.284478 where: bonds (distance) C4'-P energy: -40.628 bonds (distance) P-C4' energy: -39.098 flat angles C4'-P-C4' energy: -46.047 flat angles P-C4'-P energy: -28.505 tors. eta vs tors. theta energy: -54.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -693.127099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.127099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.127099 (E_RNA) where: Base-Base interactions energy: -474.975 where: short stacking energy: -191.965 Base-Backbone interact. energy: -0.294 local terms energy: -217.858089 where: bonds (distance) C4'-P energy: -40.057 bonds (distance) P-C4' energy: -42.446 flat angles C4'-P-C4' energy: -43.608 flat angles P-C4'-P energy: -34.806 tors. eta vs tors. theta energy: -56.941 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: 3, replica: 4 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -627.590517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.590517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.590517 (E_RNA) where: Base-Base interactions energy: -437.084 where: short stacking energy: -191.774 Base-Backbone interact. energy: -0.995 local terms energy: -189.511501 where: bonds (distance) C4'-P energy: -38.073 bonds (distance) P-C4' energy: -36.935 flat angles C4'-P-C4' energy: -38.425 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -49.920 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: 7 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -645.636048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.636048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.636048 (E_RNA) where: Base-Base interactions energy: -452.570 where: short stacking energy: -187.998 Base-Backbone interact. energy: -1.753 local terms energy: -191.313790 where: bonds (distance) C4'-P energy: -35.147 bonds (distance) P-C4' energy: -33.128 flat angles C4'-P-C4' energy: -38.174 flat angles P-C4'-P energy: -31.945 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: 188 Temperature: 1.100000 Total energy: -625.691825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.691825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.691825 (E_RNA) where: Base-Base interactions energy: -431.613 where: short stacking energy: -187.744 Base-Backbone interact. energy: -0.117 local terms energy: -193.961881 where: bonds (distance) C4'-P energy: -35.377 bonds (distance) P-C4' energy: -32.065 flat angles C4'-P-C4' energy: -40.778 flat angles P-C4'-P energy: -30.918 tors. eta vs tors. theta energy: -54.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -587.924978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.924978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.924978 (E_RNA) where: Base-Base interactions energy: -394.874 where: short stacking energy: -185.702 Base-Backbone interact. energy: -0.348 local terms energy: -192.702810 where: bonds (distance) C4'-P energy: -35.945 bonds (distance) P-C4' energy: -31.282 flat angles C4'-P-C4' energy: -41.112 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -60.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -482.228512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.228512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.228512 (E_RNA) where: Base-Base interactions energy: -309.957 where: short stacking energy: -148.004 Base-Backbone interact. energy: 0.139 local terms energy: -172.411263 where: bonds (distance) C4'-P energy: -34.374 bonds (distance) P-C4' energy: -37.125 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -30.691 tors. eta vs tors. theta energy: -40.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -469.664425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.664425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.664425 (E_RNA) where: Base-Base interactions energy: -305.164 where: short stacking energy: -139.947 Base-Backbone interact. energy: -0.354 local terms energy: -164.146904 where: bonds (distance) C4'-P energy: -38.988 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -37.330 flat angles P-C4'-P energy: -29.400 tors. eta vs tors. theta energy: -35.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -404.090790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.090790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.090790 (E_RNA) where: Base-Base interactions energy: -244.135 where: short stacking energy: -111.150 Base-Backbone interact. energy: 1.710 local terms energy: -161.666015 where: bonds (distance) C4'-P energy: -39.271 bonds (distance) P-C4' energy: -31.839 flat angles C4'-P-C4' energy: -37.066 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -29.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -326.047183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.047183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.047183 (E_RNA) where: Base-Base interactions energy: -195.112 where: short stacking energy: -100.665 Base-Backbone interact. energy: 0.071 local terms energy: -131.006134 where: bonds (distance) C4'-P energy: -35.744 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -35.371 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -17.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -682.577208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.577208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.577208 (E_RNA) where: Base-Base interactions energy: -478.058 where: short stacking energy: -198.785 Base-Backbone interact. energy: 2.383 local terms energy: -206.901650 where: bonds (distance) C4'-P energy: -31.653 bonds (distance) P-C4' energy: -44.231 flat angles C4'-P-C4' energy: -40.626 flat angles P-C4'-P energy: -31.327 tors. eta vs tors. theta energy: -59.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -690.407075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.407075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.407075 (E_RNA) where: Base-Base interactions energy: -489.736 where: short stacking energy: -193.315 Base-Backbone interact. energy: -3.389 local terms energy: -197.282992 where: bonds (distance) C4'-P energy: -37.804 bonds (distance) P-C4' energy: -34.281 flat angles C4'-P-C4' energy: -41.757 flat angles P-C4'-P energy: -30.284 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: 3, replica: 4 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -630.398210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.398210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.398210 (E_RNA) where: Base-Base interactions energy: -432.343 where: short stacking energy: -183.775 Base-Backbone interact. energy: -0.489 local terms energy: -197.565922 where: bonds (distance) C4'-P energy: -38.483 bonds (distance) P-C4' energy: -37.626 flat angles C4'-P-C4' energy: -43.354 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -50.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -627.346310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.346310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.346310 (E_RNA) where: Base-Base interactions energy: -438.943 where: short stacking energy: -186.571 Base-Backbone interact. energy: -1.784 local terms energy: -186.619498 where: bonds (distance) C4'-P energy: -29.784 bonds (distance) P-C4' energy: -39.270 flat angles C4'-P-C4' energy: -37.588 flat angles P-C4'-P energy: -29.749 tors. eta vs tors. theta energy: -50.228 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: 7 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -650.984164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.984164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.984164 (E_RNA) where: Base-Base interactions energy: -457.466 where: short stacking energy: -197.278 Base-Backbone interact. energy: -0.058 local terms energy: -193.460656 where: bonds (distance) C4'-P energy: -36.294 bonds (distance) P-C4' energy: -37.177 flat angles C4'-P-C4' energy: -43.728 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -54.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -585.976845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.976845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.976845 (E_RNA) where: Base-Base interactions energy: -400.928 where: short stacking energy: -190.519 Base-Backbone interact. energy: -0.025 local terms energy: -185.023483 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -43.711 flat angles C4'-P-C4' energy: -36.004 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -57.089 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: 7, replica: 3 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -475.086545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.086545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.086545 (E_RNA) where: Base-Base interactions energy: -315.202 where: short stacking energy: -134.600 Base-Backbone interact. energy: 2.102 local terms energy: -161.987080 where: bonds (distance) C4'-P energy: -34.723 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -39.933 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -28.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -447.570802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.570802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.570802 (E_RNA) where: Base-Base interactions energy: -299.041 where: short stacking energy: -127.799 Base-Backbone interact. energy: -1.487 local terms energy: -147.043546 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -37.836 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -26.467 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: 8 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -384.003268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.003268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.003268 (E_RNA) where: Base-Base interactions energy: -246.667 where: short stacking energy: -107.055 Base-Backbone interact. energy: -0.226 local terms energy: -137.110135 where: bonds (distance) C4'-P energy: -30.506 bonds (distance) P-C4' energy: -33.323 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -14.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -282.993172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.993172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.993172 (E_RNA) where: Base-Base interactions energy: -138.428 where: short stacking energy: -68.716 Base-Backbone interact. energy: -0.565 local terms energy: -143.999537 where: bonds (distance) C4'-P energy: -40.443 bonds (distance) P-C4' energy: -32.253 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -33.501 tors. eta vs tors. theta energy: -4.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -688.301248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.301248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.301248 (E_RNA) where: Base-Base interactions energy: -479.167 where: short stacking energy: -207.826 Base-Backbone interact. energy: 0.307 local terms energy: -209.441190 where: bonds (distance) C4'-P energy: -37.985 bonds (distance) P-C4' energy: -41.232 flat angles C4'-P-C4' energy: -44.552 flat angles P-C4'-P energy: -30.450 tors. eta vs tors. theta energy: -55.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -680.588428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.588428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.588428 (E_RNA) where: Base-Base interactions energy: -482.587 where: short stacking energy: -202.744 Base-Backbone interact. energy: -0.789 local terms energy: -197.213139 where: bonds (distance) C4'-P energy: -38.244 bonds (distance) P-C4' energy: -39.685 flat angles C4'-P-C4' energy: -38.238 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -54.634 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: 9 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -654.445984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.445984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.445984 (E_RNA) where: Base-Base interactions energy: -445.992 where: short stacking energy: -189.411 Base-Backbone interact. energy: -0.773 local terms energy: -207.681414 where: bonds (distance) C4'-P energy: -34.233 bonds (distance) P-C4' energy: -39.277 flat angles C4'-P-C4' energy: -44.003 flat angles P-C4'-P energy: -33.545 tors. eta vs tors. theta energy: -56.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -626.111405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.111405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.111405 (E_RNA) where: Base-Base interactions energy: -444.141 where: short stacking energy: -192.206 Base-Backbone interact. energy: -0.676 local terms energy: -181.293614 where: bonds (distance) C4'-P energy: -35.151 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -41.591 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -607.863020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.863020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.863020 (E_RNA) where: Base-Base interactions energy: -413.260 where: short stacking energy: -189.508 Base-Backbone interact. energy: -0.258 local terms energy: -194.345169 where: bonds (distance) C4'-P energy: -37.883 bonds (distance) P-C4' energy: -33.009 flat angles C4'-P-C4' energy: -41.994 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -56.717 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: 7 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -598.939776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.939776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.939776 (E_RNA) where: Base-Base interactions energy: -403.625 where: short stacking energy: -165.915 Base-Backbone interact. energy: -0.558 local terms energy: -194.756888 where: bonds (distance) C4'-P energy: -35.765 bonds (distance) P-C4' energy: -33.032 flat angles C4'-P-C4' energy: -43.174 flat angles P-C4'-P energy: -32.572 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -469.338203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.338203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.338203 (E_RNA) where: Base-Base interactions energy: -310.095 where: short stacking energy: -139.112 Base-Backbone interact. energy: -1.729 local terms energy: -157.514205 where: bonds (distance) C4'-P energy: -33.405 bonds (distance) P-C4' energy: -33.304 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -35.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -452.270413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.270413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.270413 (E_RNA) where: Base-Base interactions energy: -306.719 where: short stacking energy: -141.051 Base-Backbone interact. energy: -0.009 local terms energy: -145.542772 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -32.342 flat angles C4'-P-C4' energy: -35.643 flat angles P-C4'-P energy: -11.508 tors. eta vs tors. theta energy: -36.801 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: 8 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -411.937313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.937313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.937313 (E_RNA) where: Base-Base interactions energy: -260.688 where: short stacking energy: -124.304 Base-Backbone interact. energy: -0.276 local terms energy: -150.973947 where: bonds (distance) C4'-P energy: -32.945 bonds (distance) P-C4' energy: -37.987 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -23.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -284.758198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.758198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.758198 (E_RNA) where: Base-Base interactions energy: -154.231 where: short stacking energy: -80.797 Base-Backbone interact. energy: -2.094 local terms energy: -128.433263 where: bonds (distance) C4'-P energy: -29.491 bonds (distance) P-C4' energy: -42.340 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -10.602 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: 1, replica: 10 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -696.662619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.662619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.662619 (E_RNA) where: Base-Base interactions energy: -484.051 where: short stacking energy: -201.951 Base-Backbone interact. energy: -0.207 local terms energy: -212.404554 where: bonds (distance) C4'-P energy: -39.061 bonds (distance) P-C4' energy: -43.527 flat angles C4'-P-C4' energy: -38.033 flat angles P-C4'-P energy: -37.880 tors. eta vs tors. theta energy: -53.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -656.988904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.988904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.988904 (E_RNA) where: Base-Base interactions energy: -458.820 where: short stacking energy: -181.524 Base-Backbone interact. energy: 0.365 local terms energy: -198.533970 where: bonds (distance) C4'-P energy: -37.421 bonds (distance) P-C4' energy: -41.306 flat angles C4'-P-C4' energy: -41.681 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -53.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -670.723703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.723703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.723703 (E_RNA) where: Base-Base interactions energy: -461.248 where: short stacking energy: -196.834 Base-Backbone interact. energy: 1.828 local terms energy: -211.303415 where: bonds (distance) C4'-P energy: -34.807 bonds (distance) P-C4' energy: -46.625 flat angles C4'-P-C4' energy: -45.877 flat angles P-C4'-P energy: -29.882 tors. eta vs tors. theta energy: -54.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -629.786689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.786689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.786689 (E_RNA) where: Base-Base interactions energy: -438.208 where: short stacking energy: -183.919 Base-Backbone interact. energy: -0.945 local terms energy: -190.633331 where: bonds (distance) C4'-P energy: -34.573 bonds (distance) P-C4' energy: -38.280 flat angles C4'-P-C4' energy: -37.586 flat angles P-C4'-P energy: -31.226 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -587.402697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.402697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.402697 (E_RNA) where: Base-Base interactions energy: -386.935 where: short stacking energy: -176.835 Base-Backbone interact. energy: -0.290 local terms energy: -200.177852 where: bonds (distance) C4'-P energy: -39.701 bonds (distance) P-C4' energy: -37.867 flat angles C4'-P-C4' energy: -38.364 flat angles P-C4'-P energy: -27.678 tors. eta vs tors. theta energy: -56.568 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: 6, replica: 7 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -589.478930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.478930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.478930 (E_RNA) where: Base-Base interactions energy: -416.972 where: short stacking energy: -167.723 Base-Backbone interact. energy: 0.040 local terms energy: -172.546955 where: bonds (distance) C4'-P energy: -38.347 bonds (distance) P-C4' energy: -34.398 flat angles C4'-P-C4' energy: -40.383 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -34.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -483.556982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.556982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.556982 (E_RNA) where: Base-Base interactions energy: -314.326 where: short stacking energy: -140.811 Base-Backbone interact. energy: -0.851 local terms energy: -168.379821 where: bonds (distance) C4'-P energy: -32.113 bonds (distance) P-C4' energy: -40.580 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -38.520 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: 8 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -401.306021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.306021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.306021 (E_RNA) where: Base-Base interactions energy: -260.019 where: short stacking energy: -127.344 Base-Backbone interact. energy: -0.568 local terms energy: -140.718726 where: bonds (distance) C4'-P energy: -31.498 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -36.843 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -19.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -438.331313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.331313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.331313 (E_RNA) where: Base-Base interactions energy: -291.497 where: short stacking energy: -116.179 Base-Backbone interact. energy: -0.829 local terms energy: -146.005362 where: bonds (distance) C4'-P energy: -33.294 bonds (distance) P-C4' energy: -39.631 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -27.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -283.381811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.381811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.381811 (E_RNA) where: Base-Base interactions energy: -147.748 where: short stacking energy: -73.901 Base-Backbone interact. energy: -0.022 local terms energy: -135.611206 where: bonds (distance) C4'-P energy: -39.122 bonds (distance) P-C4' energy: -39.587 flat angles C4'-P-C4' energy: -37.250 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: -9.083 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: 10 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -707.549561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.549561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.549561 (E_RNA) where: Base-Base interactions energy: -492.652 where: short stacking energy: -210.526 Base-Backbone interact. energy: -2.017 local terms energy: -212.880462 where: bonds (distance) C4'-P energy: -32.391 bonds (distance) P-C4' energy: -43.156 flat angles C4'-P-C4' energy: -47.589 flat angles P-C4'-P energy: -30.889 tors. eta vs tors. theta energy: -58.855 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: 9 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -668.384076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.384076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.384076 (E_RNA) where: Base-Base interactions energy: -464.968 where: short stacking energy: -197.096 Base-Backbone interact. energy: -0.045 local terms energy: -203.370964 where: bonds (distance) C4'-P energy: -34.721 bonds (distance) P-C4' energy: -35.056 flat angles C4'-P-C4' energy: -42.094 flat angles P-C4'-P energy: -32.402 tors. eta vs tors. theta energy: -59.098 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: 3, replica: 6 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -662.408572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.408572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.408572 (E_RNA) where: Base-Base interactions energy: -463.987 where: short stacking energy: -199.999 Base-Backbone interact. energy: -0.479 local terms energy: -197.943142 where: bonds (distance) C4'-P energy: -33.458 bonds (distance) P-C4' energy: -36.060 flat angles C4'-P-C4' energy: -46.440 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -55.598 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: 4 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -628.073095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.073095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.073095 (E_RNA) where: Base-Base interactions energy: -436.002 where: short stacking energy: -186.357 Base-Backbone interact. energy: -0.926 local terms energy: -191.144827 where: bonds (distance) C4'-P energy: -36.092 bonds (distance) P-C4' energy: -40.122 flat angles C4'-P-C4' energy: -38.297 flat angles P-C4'-P energy: -29.012 tors. eta vs tors. theta energy: -47.621 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: 2 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -589.851277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.851277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.851277 (E_RNA) where: Base-Base interactions energy: -404.154 where: short stacking energy: -185.232 Base-Backbone interact. energy: -0.950 local terms energy: -184.746566 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -37.931 flat angles C4'-P-C4' energy: -35.296 flat angles P-C4'-P energy: -29.850 tors. eta vs tors. theta energy: -55.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -596.060102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.060102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.060102 (E_RNA) where: Base-Base interactions energy: -407.880 where: short stacking energy: -182.062 Base-Backbone interact. energy: -1.195 local terms energy: -186.985194 where: bonds (distance) C4'-P energy: -41.206 bonds (distance) P-C4' energy: -38.208 flat angles C4'-P-C4' energy: -37.694 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -43.561 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: 8 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -426.247165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.247165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.247165 (E_RNA) where: Base-Base interactions energy: -264.627 where: short stacking energy: -112.760 Base-Backbone interact. energy: 0.147 local terms energy: -161.767019 where: bonds (distance) C4'-P energy: -36.820 bonds (distance) P-C4' energy: -41.295 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -31.726 tors. eta vs tors. theta energy: -25.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -454.779100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.779100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.779100 (E_RNA) where: Base-Base interactions energy: -312.106 where: short stacking energy: -144.375 Base-Backbone interact. energy: -0.434 local terms energy: -142.239469 where: bonds (distance) C4'-P energy: -36.783 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -28.504 tors. eta vs tors. theta energy: -24.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -447.454753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.454753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.454753 (E_RNA) where: Base-Base interactions energy: -302.829 where: short stacking energy: -126.571 Base-Backbone interact. energy: 0.640 local terms energy: -145.265164 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -36.558 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -37.035 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: 5 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -279.827133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.827133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.827133 (E_RNA) where: Base-Base interactions energy: -173.230 where: short stacking energy: -103.391 Base-Backbone interact. energy: 2.246 local terms energy: -108.842632 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -31.955 flat angles C4'-P-C4' energy: -16.657 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -13.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -703.588907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.588907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.588907 (E_RNA) where: Base-Base interactions energy: -480.547 where: short stacking energy: -213.721 Base-Backbone interact. energy: -1.486 local terms energy: -221.555979 where: bonds (distance) C4'-P energy: -40.309 bonds (distance) P-C4' energy: -43.002 flat angles C4'-P-C4' energy: -45.810 flat angles P-C4'-P energy: -31.361 tors. eta vs tors. theta energy: -61.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -670.812518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.812518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.812518 (E_RNA) where: Base-Base interactions energy: -478.238 where: short stacking energy: -190.677 Base-Backbone interact. energy: 0.666 local terms energy: -193.241118 where: bonds (distance) C4'-P energy: -36.128 bonds (distance) P-C4' energy: -36.756 flat angles C4'-P-C4' energy: -37.985 flat angles P-C4'-P energy: -28.998 tors. eta vs tors. theta energy: -53.374 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: 3, replica: 9 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -647.501967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.501967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.501967 (E_RNA) where: Base-Base interactions energy: -446.894 where: short stacking energy: -192.142 Base-Backbone interact. energy: -0.074 local terms energy: -200.533985 where: bonds (distance) C4'-P energy: -39.465 bonds (distance) P-C4' energy: -36.831 flat angles C4'-P-C4' energy: -39.784 flat angles P-C4'-P energy: -28.344 tors. eta vs tors. theta energy: -56.110 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: 4 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -628.627069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.627069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.627069 (E_RNA) where: Base-Base interactions energy: -441.713 where: short stacking energy: -190.630 Base-Backbone interact. energy: -0.785 local terms energy: -186.129623 where: bonds (distance) C4'-P energy: -36.902 bonds (distance) P-C4' energy: -33.156 flat angles C4'-P-C4' energy: -39.845 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -51.442 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: 5, replica: 2 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -604.958515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.958515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.958515 (E_RNA) where: Base-Base interactions energy: -409.716 where: short stacking energy: -196.787 Base-Backbone interact. energy: -0.780 local terms energy: -194.461730 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -36.444 flat angles C4'-P-C4' energy: -42.315 flat angles P-C4'-P energy: -29.758 tors. eta vs tors. theta energy: -58.833 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: 6, replica: 7 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -604.124726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.124726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.124726 (E_RNA) where: Base-Base interactions energy: -424.453 where: short stacking energy: -169.076 Base-Backbone interact. energy: -0.800 local terms energy: -178.871515 where: bonds (distance) C4'-P energy: -33.984 bonds (distance) P-C4' energy: -35.856 flat angles C4'-P-C4' energy: -39.591 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -46.598 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: 193 Temperature: 1.200000 Total energy: -437.912761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.912761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.912761 (E_RNA) where: Base-Base interactions energy: -288.814 where: short stacking energy: -126.083 Base-Backbone interact. energy: -0.557 local terms energy: -148.541661 where: bonds (distance) C4'-P energy: -34.003 bonds (distance) P-C4' energy: -36.341 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -26.295 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: 1 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -453.391796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.391796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.391796 (E_RNA) where: Base-Base interactions energy: -302.344 where: short stacking energy: -136.082 Base-Backbone interact. energy: -0.265 local terms energy: -150.782312 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -38.941 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -34.547 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: 3 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -460.606442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.606442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.606442 (E_RNA) where: Base-Base interactions energy: -305.382 where: short stacking energy: -139.464 Base-Backbone interact. energy: 1.376 local terms energy: -156.600666 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -36.372 flat angles C4'-P-C4' energy: -37.389 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -35.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -291.756306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.756306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.756306 (E_RNA) where: Base-Base interactions energy: -160.301 where: short stacking energy: -80.334 Base-Backbone interact. energy: -1.612 local terms energy: -129.843293 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -34.468 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -14.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -697.002141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.002141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.002141 (E_RNA) where: Base-Base interactions energy: -498.573 where: short stacking energy: -201.811 Base-Backbone interact. energy: -0.603 local terms energy: -197.826255 where: bonds (distance) C4'-P energy: -41.465 bonds (distance) P-C4' energy: -37.540 flat angles C4'-P-C4' energy: -36.977 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -55.755 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: 2, replica: 6 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -683.866324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.866324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.866324 (E_RNA) where: Base-Base interactions energy: -476.191 where: short stacking energy: -209.975 Base-Backbone interact. energy: 0.330 local terms energy: -208.005504 where: bonds (distance) C4'-P energy: -39.333 bonds (distance) P-C4' energy: -41.008 flat angles C4'-P-C4' energy: -47.115 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -58.103 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: 9 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -660.185521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.185521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.185521 (E_RNA) where: Base-Base interactions energy: -457.595 where: short stacking energy: -197.402 Base-Backbone interact. energy: -0.712 local terms energy: -201.878107 where: bonds (distance) C4'-P energy: -35.047 bonds (distance) P-C4' energy: -43.675 flat angles C4'-P-C4' energy: -40.086 flat angles P-C4'-P energy: -25.092 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: 194 Temperature: 1.050000 Total energy: -642.509879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.509879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.509879 (E_RNA) where: Base-Base interactions energy: -436.113 where: short stacking energy: -186.389 Base-Backbone interact. energy: -0.046 local terms energy: -206.350923 where: bonds (distance) C4'-P energy: -36.752 bonds (distance) P-C4' energy: -45.629 flat angles C4'-P-C4' energy: -41.497 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -57.031 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: 5, replica: 7 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -619.148694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.148694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.148694 (E_RNA) where: Base-Base interactions energy: -444.154 where: short stacking energy: -183.732 Base-Backbone interact. energy: 0.237 local terms energy: -175.231791 where: bonds (distance) C4'-P energy: -35.396 bonds (distance) P-C4' energy: -33.691 flat angles C4'-P-C4' energy: -39.713 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -45.521 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: 6, replica: 2 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -607.141845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.141845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.141845 (E_RNA) where: Base-Base interactions energy: -414.825 where: short stacking energy: -176.674 Base-Backbone interact. energy: -0.769 local terms energy: -191.548015 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -37.927 flat angles C4'-P-C4' energy: -45.891 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -492.591791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.591791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.591791 (E_RNA) where: Base-Base interactions energy: -325.190 where: short stacking energy: -145.212 Base-Backbone interact. energy: -0.293 local terms energy: -167.109408 where: bonds (distance) C4'-P energy: -34.756 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -35.096 flat angles P-C4'-P energy: -28.371 tors. eta vs tors. theta energy: -41.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -402.355962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.355962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.355962 (E_RNA) where: Base-Base interactions energy: -247.453 where: short stacking energy: -127.381 Base-Backbone interact. energy: 0.192 local terms energy: -155.094952 where: bonds (distance) C4'-P energy: -39.246 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -41.211 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -22.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -438.331266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.331266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.331266 (E_RNA) where: Base-Base interactions energy: -303.678 where: short stacking energy: -140.081 Base-Backbone interact. energy: 0.149 local terms energy: -134.801964 where: bonds (distance) C4'-P energy: -29.922 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -31.243 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: 10, replica: 5 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -275.525427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.525427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.525427 (E_RNA) where: Base-Base interactions energy: -166.078 where: short stacking energy: -79.129 Base-Backbone interact. energy: 0.228 local terms energy: -109.675291 where: bonds (distance) C4'-P energy: -31.284 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -0.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -703.654328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.654328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.654328 (E_RNA) where: Base-Base interactions energy: -486.904 where: short stacking energy: -197.514 Base-Backbone interact. energy: -0.909 local terms energy: -215.841227 where: bonds (distance) C4'-P energy: -41.508 bonds (distance) P-C4' energy: -38.706 flat angles C4'-P-C4' energy: -46.651 flat angles P-C4'-P energy: -31.390 tors. eta vs tors. theta energy: -57.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -683.116625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.116625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.116625 (E_RNA) where: Base-Base interactions energy: -477.669 where: short stacking energy: -197.590 Base-Backbone interact. energy: -0.531 local terms energy: -204.916578 where: bonds (distance) C4'-P energy: -35.228 bonds (distance) P-C4' energy: -37.091 flat angles C4'-P-C4' energy: -45.385 flat angles P-C4'-P energy: -31.111 tors. eta vs tors. theta energy: -56.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -653.929482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.929482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.929482 (E_RNA) where: Base-Base interactions energy: -469.979 where: short stacking energy: -201.933 Base-Backbone interact. energy: 0.384 local terms energy: -184.334019 where: bonds (distance) C4'-P energy: -31.600 bonds (distance) P-C4' energy: -33.750 flat angles C4'-P-C4' energy: -38.832 flat angles P-C4'-P energy: -27.542 tors. eta vs tors. theta energy: -52.611 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: 4 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -614.484356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.484356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.484356 (E_RNA) where: Base-Base interactions energy: -423.735 where: short stacking energy: -181.256 Base-Backbone interact. energy: -0.222 local terms energy: -190.528256 where: bonds (distance) C4'-P energy: -38.744 bonds (distance) P-C4' energy: -39.561 flat angles C4'-P-C4' energy: -39.502 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -47.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -611.799387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.799387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.799387 (E_RNA) where: Base-Base interactions energy: -423.512 where: short stacking energy: -175.139 Base-Backbone interact. energy: -0.204 local terms energy: -188.083456 where: bonds (distance) C4'-P energy: -41.362 bonds (distance) P-C4' energy: -37.332 flat angles C4'-P-C4' energy: -39.020 flat angles P-C4'-P energy: -21.684 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: 6, replica: 2 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -573.729017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.729017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.729017 (E_RNA) where: Base-Base interactions energy: -389.004 where: short stacking energy: -165.657 Base-Backbone interact. energy: -0.057 local terms energy: -184.668826 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -37.392 flat angles C4'-P-C4' energy: -41.930 flat angles P-C4'-P energy: -29.980 tors. eta vs tors. theta energy: -47.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -473.845454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.845454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.845454 (E_RNA) where: Base-Base interactions energy: -308.224 where: short stacking energy: -129.098 Base-Backbone interact. energy: -0.889 local terms energy: -164.732712 where: bonds (distance) C4'-P energy: -31.190 bonds (distance) P-C4' energy: -36.151 flat angles C4'-P-C4' energy: -35.398 flat angles P-C4'-P energy: -27.833 tors. eta vs tors. theta energy: -34.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -430.256544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.256544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.256544 (E_RNA) where: Base-Base interactions energy: -273.724 where: short stacking energy: -127.166 Base-Backbone interact. energy: -1.863 local terms energy: -154.669378 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -37.121 flat angles C4'-P-C4' energy: -37.218 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -33.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -403.912353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.912353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.912353 (E_RNA) where: Base-Base interactions energy: -272.254 where: short stacking energy: -115.654 Base-Backbone interact. energy: -0.283 local terms energy: -131.374524 where: bonds (distance) C4'-P energy: -33.128 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -23.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -267.567016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.567016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.567016 (E_RNA) where: Base-Base interactions energy: -141.211 where: short stacking energy: -84.977 Base-Backbone interact. energy: 2.102 local terms energy: -128.457892 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -36.625 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -17.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -709.480762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.480762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.480762 (E_RNA) where: Base-Base interactions energy: -503.736 where: short stacking energy: -214.972 Base-Backbone interact. energy: -0.357 local terms energy: -205.387392 where: bonds (distance) C4'-P energy: -37.151 bonds (distance) P-C4' energy: -35.647 flat angles C4'-P-C4' energy: -44.154 flat angles P-C4'-P energy: -30.284 tors. eta vs tors. theta energy: -58.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -682.000670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.000670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.000670 (E_RNA) where: Base-Base interactions energy: -480.789 where: short stacking energy: -190.175 Base-Backbone interact. energy: -0.941 local terms energy: -200.270763 where: bonds (distance) C4'-P energy: -42.189 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -49.590 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -50.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -655.376229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.376229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.376229 (E_RNA) where: Base-Base interactions energy: -447.945 where: short stacking energy: -187.351 Base-Backbone interact. energy: 0.555 local terms energy: -207.985652 where: bonds (distance) C4'-P energy: -40.997 bonds (distance) P-C4' energy: -40.479 flat angles C4'-P-C4' energy: -38.767 flat angles P-C4'-P energy: -30.728 tors. eta vs tors. theta energy: -57.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -614.694793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.694793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.694793 (E_RNA) where: Base-Base interactions energy: -424.795 where: short stacking energy: -189.038 Base-Backbone interact. energy: -0.368 local terms energy: -189.531515 where: bonds (distance) C4'-P energy: -35.240 bonds (distance) P-C4' energy: -33.404 flat angles C4'-P-C4' energy: -36.173 flat angles P-C4'-P energy: -31.406 tors. eta vs tors. theta energy: -53.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -598.291143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.291143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.291143 (E_RNA) where: Base-Base interactions energy: -397.504 where: short stacking energy: -182.021 Base-Backbone interact. energy: -0.786 local terms energy: -200.001536 where: bonds (distance) C4'-P energy: -37.482 bonds (distance) P-C4' energy: -34.162 flat angles C4'-P-C4' energy: -38.291 flat angles P-C4'-P energy: -31.488 tors. eta vs tors. theta energy: -58.579 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: 7 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -585.141297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.141297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.141297 (E_RNA) where: Base-Base interactions energy: -406.790 where: short stacking energy: -165.832 Base-Backbone interact. energy: -0.623 local terms energy: -177.728256 where: bonds (distance) C4'-P energy: -35.736 bonds (distance) P-C4' energy: -34.763 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -30.111 tors. eta vs tors. theta energy: -45.792 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: 1 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -481.092781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.092781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.092781 (E_RNA) where: Base-Base interactions energy: -330.364 where: short stacking energy: -143.759 Base-Backbone interact. energy: -0.004 local terms energy: -150.725410 where: bonds (distance) C4'-P energy: -33.371 bonds (distance) P-C4' energy: -36.597 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -26.232 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: 8, replica: 3 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -398.522756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.522756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.522756 (E_RNA) where: Base-Base interactions energy: -263.949 where: short stacking energy: -115.853 Base-Backbone interact. energy: 0.240 local terms energy: -134.813646 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -40.037 flat angles P-C4'-P energy: -10.327 tors. eta vs tors. theta energy: -25.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -407.538471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.538471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.538471 (E_RNA) where: Base-Base interactions energy: -256.566 where: short stacking energy: -122.231 Base-Backbone interact. energy: -0.642 local terms energy: -150.330534 where: bonds (distance) C4'-P energy: -37.664 bonds (distance) P-C4' energy: -30.821 flat angles C4'-P-C4' energy: -37.550 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -21.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -259.030297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.030297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.030297 (E_RNA) where: Base-Base interactions energy: -148.246 where: short stacking energy: -66.216 Base-Backbone interact. energy: -0.324 local terms energy: -110.460168 where: bonds (distance) C4'-P energy: -33.860 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -5.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -694.372209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.372209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.372209 (E_RNA) where: Base-Base interactions energy: -488.321 where: short stacking energy: -199.197 Base-Backbone interact. energy: 0.976 local terms energy: -207.026607 where: bonds (distance) C4'-P energy: -34.625 bonds (distance) P-C4' energy: -38.596 flat angles C4'-P-C4' energy: -45.976 flat angles P-C4'-P energy: -30.242 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: 2, replica: 6 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -685.831172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.831172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.831172 (E_RNA) where: Base-Base interactions energy: -493.206 where: short stacking energy: -197.028 Base-Backbone interact. energy: -1.120 local terms energy: -191.505825 where: bonds (distance) C4'-P energy: -28.812 bonds (distance) P-C4' energy: -34.255 flat angles C4'-P-C4' energy: -43.378 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: -57.001 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: 9 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -663.788835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.788835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.788835 (E_RNA) where: Base-Base interactions energy: -476.179 where: short stacking energy: -186.251 Base-Backbone interact. energy: -1.636 local terms energy: -185.973931 where: bonds (distance) C4'-P energy: -38.102 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -40.194 flat angles P-C4'-P energy: -28.356 tors. eta vs tors. theta energy: -46.977 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: 4, replica: 2 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -597.681475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.681475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.681475 (E_RNA) where: Base-Base interactions energy: -410.295 where: short stacking energy: -175.516 Base-Backbone interact. energy: 1.271 local terms energy: -188.657197 where: bonds (distance) C4'-P energy: -37.566 bonds (distance) P-C4' energy: -32.793 flat angles C4'-P-C4' energy: -43.027 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -48.765 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: 197 Temperature: 1.100000 Total energy: -598.720875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.720875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.720875 (E_RNA) where: Base-Base interactions energy: -416.631 where: short stacking energy: -184.382 Base-Backbone interact. energy: -0.944 local terms energy: -181.146539 where: bonds (distance) C4'-P energy: -32.491 bonds (distance) P-C4' energy: -34.772 flat angles C4'-P-C4' energy: -40.794 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -52.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -598.859593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.859593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.859593 (E_RNA) where: Base-Base interactions energy: -427.946 where: short stacking energy: -174.485 Base-Backbone interact. energy: 0.493 local terms energy: -171.406965 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -37.173 flat angles C4'-P-C4' energy: -35.409 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -44.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -503.503401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.503401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.503401 (E_RNA) where: Base-Base interactions energy: -328.501 where: short stacking energy: -148.148 Base-Backbone interact. energy: -0.509 local terms energy: -174.493362 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -41.736 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -31.528 tors. eta vs tors. theta energy: -38.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -431.572301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.572301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.572301 (E_RNA) where: Base-Base interactions energy: -278.261 where: short stacking energy: -132.254 Base-Backbone interact. energy: 1.879 local terms energy: -155.189961 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -36.005 flat angles C4'-P-C4' energy: -36.637 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -31.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -389.719872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.719872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.719872 (E_RNA) where: Base-Base interactions energy: -246.809 where: short stacking energy: -108.022 Base-Backbone interact. energy: 0.182 local terms energy: -143.093058 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -38.091 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -23.706 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: 10, replica: 5 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -222.408162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.408162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.408162 (E_RNA) where: Base-Base interactions energy: -112.207 where: short stacking energy: -63.093 Base-Backbone interact. energy: -1.058 local terms energy: -109.143306 where: bonds (distance) C4'-P energy: -32.511 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -10.694 tors. eta vs tors. theta energy: -7.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -709.408155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.408155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.408155 (E_RNA) where: Base-Base interactions energy: -492.683 where: short stacking energy: -200.086 Base-Backbone interact. energy: 0.050 local terms energy: -216.775447 where: bonds (distance) C4'-P energy: -43.793 bonds (distance) P-C4' energy: -46.518 flat angles C4'-P-C4' energy: -42.013 flat angles P-C4'-P energy: -29.791 tors. eta vs tors. theta energy: -54.660 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: 6 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -681.202074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.202074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.202074 (E_RNA) where: Base-Base interactions energy: -481.393 where: short stacking energy: -203.152 Base-Backbone interact. energy: 0.332 local terms energy: -200.141306 where: bonds (distance) C4'-P energy: -38.509 bonds (distance) P-C4' energy: -35.050 flat angles C4'-P-C4' energy: -46.426 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -53.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -603.559687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.559687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.559687 (E_RNA) where: Base-Base interactions energy: -415.090 where: short stacking energy: -189.797 Base-Backbone interact. energy: 0.285 local terms energy: -188.754119 where: bonds (distance) C4'-P energy: -32.964 bonds (distance) P-C4' energy: -34.473 flat angles C4'-P-C4' energy: -37.369 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -60.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -651.501090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.501090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.501090 (E_RNA) where: Base-Base interactions energy: -462.327 where: short stacking energy: -188.872 Base-Backbone interact. energy: -0.208 local terms energy: -188.965936 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -39.196 flat angles C4'-P-C4' energy: -35.395 flat angles P-C4'-P energy: -32.011 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: 5, replica: 7 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -594.137932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.137932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.137932 (E_RNA) where: Base-Base interactions energy: -423.535 where: short stacking energy: -170.836 Base-Backbone interact. energy: -0.302 local terms energy: -170.300954 where: bonds (distance) C4'-P energy: -30.962 bonds (distance) P-C4' energy: -33.509 flat angles C4'-P-C4' energy: -34.737 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -47.735 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: 4 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -558.016307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.016307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.016307 (E_RNA) where: Base-Base interactions energy: -377.037 where: short stacking energy: -160.279 Base-Backbone interact. energy: -0.766 local terms energy: -180.213527 where: bonds (distance) C4'-P energy: -33.980 bonds (distance) P-C4' energy: -35.459 flat angles C4'-P-C4' energy: -40.114 flat angles P-C4'-P energy: -28.483 tors. eta vs tors. theta energy: -42.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -419.669215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.669215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.669215 (E_RNA) where: Base-Base interactions energy: -270.974 where: short stacking energy: -123.818 Base-Backbone interact. energy: -0.375 local terms energy: -148.320326 where: bonds (distance) C4'-P energy: -30.243 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -36.449 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -27.669 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: 1 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -447.923305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.923305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.923305 (E_RNA) where: Base-Base interactions energy: -303.462 where: short stacking energy: -128.808 Base-Backbone interact. energy: -0.732 local terms energy: -143.729402 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -34.916 flat angles C4'-P-C4' energy: -36.673 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -21.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -361.237759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.237759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.237759 (E_RNA) where: Base-Base interactions energy: -227.991 where: short stacking energy: -122.594 Base-Backbone interact. energy: 0.382 local terms energy: -133.628815 where: bonds (distance) C4'-P energy: -35.170 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -10.411 tors. eta vs tors. theta energy: -30.100 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: 198 Temperature: 1.350000 Total energy: -258.613689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.613689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.613689 (E_RNA) where: Base-Base interactions energy: -134.038 where: short stacking energy: -64.406 Base-Backbone interact. energy: -0.288 local terms energy: -124.288226 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -35.206 flat angles C4'-P-C4' energy: -38.559 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: 2.165 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: 199 Temperature: 0.900000 Total energy: -700.527841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.527841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.527841 (E_RNA) where: Base-Base interactions energy: -487.091 where: short stacking energy: -204.950 Base-Backbone interact. energy: -0.695 local terms energy: -212.741739 where: bonds (distance) C4'-P energy: -34.704 bonds (distance) P-C4' energy: -39.131 flat angles C4'-P-C4' energy: -44.659 flat angles P-C4'-P energy: -36.887 tors. eta vs tors. theta energy: -57.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -695.032093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.032093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.032093 (E_RNA) where: Base-Base interactions energy: -484.881 where: short stacking energy: -208.902 Base-Backbone interact. energy: -0.542 local terms energy: -209.608873 where: bonds (distance) C4'-P energy: -36.740 bonds (distance) P-C4' energy: -38.016 flat angles C4'-P-C4' energy: -40.746 flat angles P-C4'-P energy: -33.785 tors. eta vs tors. theta energy: -60.322 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: 3, replica: 2 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -613.633718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.633718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.633718 (E_RNA) where: Base-Base interactions energy: -410.087 where: short stacking energy: -197.398 Base-Backbone interact. energy: -0.255 local terms energy: -203.291765 where: bonds (distance) C4'-P energy: -33.041 bonds (distance) P-C4' energy: -39.947 flat angles C4'-P-C4' energy: -45.375 flat angles P-C4'-P energy: -26.370 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: 4, replica: 9 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -637.499660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.499660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.499660 (E_RNA) where: Base-Base interactions energy: -444.418 where: short stacking energy: -181.921 Base-Backbone interact. energy: 0.019 local terms energy: -193.100449 where: bonds (distance) C4'-P energy: -36.209 bonds (distance) P-C4' energy: -41.642 flat angles C4'-P-C4' energy: -38.702 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -49.507 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: 199 Temperature: 1.100000 Total energy: -597.230437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.230437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.230437 (E_RNA) where: Base-Base interactions energy: -422.762 where: short stacking energy: -163.696 Base-Backbone interact. energy: -0.939 local terms energy: -173.530029 where: bonds (distance) C4'-P energy: -35.632 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -35.122 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -50.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -563.505563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.505563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.505563 (E_RNA) where: Base-Base interactions energy: -385.763 where: short stacking energy: -165.375 Base-Backbone interact. energy: 0.521 local terms energy: -178.263799 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -31.863 flat angles C4'-P-C4' energy: -45.820 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -48.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -427.356484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.356484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.356484 (E_RNA) where: Base-Base interactions energy: -276.427 where: short stacking energy: -134.348 Base-Backbone interact. energy: -0.781 local terms energy: -150.147992 where: bonds (distance) C4'-P energy: -36.422 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -29.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -456.459214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.459214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.459214 (E_RNA) where: Base-Base interactions energy: -290.769 where: short stacking energy: -128.532 Base-Backbone interact. energy: -1.214 local terms energy: -164.475839 where: bonds (distance) C4'-P energy: -34.679 bonds (distance) P-C4' energy: -39.973 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -30.089 tors. eta vs tors. theta energy: -27.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -384.609323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.609323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.609323 (E_RNA) where: Base-Base interactions energy: -251.655 where: short stacking energy: -114.104 Base-Backbone interact. energy: -0.788 local terms energy: -132.166010 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -40.243 flat angles C4'-P-C4' energy: -35.777 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -13.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -259.852564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.852564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.852564 (E_RNA) where: Base-Base interactions energy: -143.351 where: short stacking energy: -74.871 Base-Backbone interact. energy: -0.253 local terms energy: -116.248314 where: bonds (distance) C4'-P energy: -31.267 bonds (distance) P-C4' energy: -34.779 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: 0.116 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: 10 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -695.650344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.650344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.650344 (E_RNA) where: Base-Base interactions energy: -486.300 where: short stacking energy: -208.947 Base-Backbone interact. energy: -3.398 local terms energy: -205.952457 where: bonds (distance) C4'-P energy: -42.946 bonds (distance) P-C4' energy: -36.208 flat angles C4'-P-C4' energy: -41.436 flat angles P-C4'-P energy: -28.106 tors. eta vs tors. theta energy: -57.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -691.670517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.670517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.670517 (E_RNA) where: Base-Base interactions energy: -489.213 where: short stacking energy: -209.279 Base-Backbone interact. energy: 0.432 local terms energy: -202.889485 where: bonds (distance) C4'-P energy: -33.787 bonds (distance) P-C4' energy: -36.469 flat angles C4'-P-C4' energy: -45.268 flat angles P-C4'-P energy: -33.545 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: 3, replica: 2 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -609.302699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.302699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.302699 (E_RNA) where: Base-Base interactions energy: -408.570 where: short stacking energy: -176.066 Base-Backbone interact. energy: 0.708 local terms energy: -201.440353 where: bonds (distance) C4'-P energy: -40.995 bonds (distance) P-C4' energy: -37.175 flat angles C4'-P-C4' energy: -44.832 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -52.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -623.349875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.349875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.349875 (E_RNA) where: Base-Base interactions energy: -433.223 where: short stacking energy: -172.304 Base-Backbone interact. energy: -1.196 local terms energy: -188.931348 where: bonds (distance) C4'-P energy: -39.395 bonds (distance) P-C4' energy: -35.828 flat angles C4'-P-C4' energy: -41.947 flat angles P-C4'-P energy: -29.073 tors. eta vs tors. theta energy: -42.689 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: 200 Temperature: 1.100000 Total energy: -596.232878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.232878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.232878 (E_RNA) where: Base-Base interactions energy: -422.573 where: short stacking energy: -172.118 Base-Backbone interact. energy: -0.266 local terms energy: -173.394255 where: bonds (distance) C4'-P energy: -33.593 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -41.960 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -46.122 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: 4 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -551.527917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.527917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.527917 (E_RNA) where: Base-Base interactions energy: -371.814 where: short stacking energy: -165.643 Base-Backbone interact. energy: -0.840 local terms energy: -178.874267 where: bonds (distance) C4'-P energy: -32.192 bonds (distance) P-C4' energy: -38.008 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -27.562 tors. eta vs tors. theta energy: -47.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -501.021710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.021710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.021710 (E_RNA) where: Base-Base interactions energy: -345.338 where: short stacking energy: -156.987 Base-Backbone interact. energy: 3.493 local terms energy: -159.176593 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -36.114 flat angles C4'-P-C4' energy: -39.007 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -34.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -408.356197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.356197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.356197 (E_RNA) where: Base-Base interactions energy: -279.101 where: short stacking energy: -119.192 Base-Backbone interact. energy: 4.554 local terms energy: -133.808916 where: bonds (distance) C4'-P energy: -36.162 bonds (distance) P-C4' energy: -31.360 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -12.762 tors. eta vs tors. theta energy: -18.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -389.144822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.144822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.144822 (E_RNA) where: Base-Base interactions energy: -252.008 where: short stacking energy: -119.235 Base-Backbone interact. energy: -2.797 local terms energy: -134.339710 where: bonds (distance) C4'-P energy: -31.398 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -28.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -289.908970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.908970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.908970 (E_RNA) where: Base-Base interactions energy: -155.090 where: short stacking energy: -71.442 Base-Backbone interact. energy: 1.364 local terms energy: -136.183861 where: bonds (distance) C4'-P energy: -32.774 bonds (distance) P-C4' energy: -33.537 flat angles C4'-P-C4' energy: -38.276 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -12.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -686.577067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.577067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.577067 (E_RNA) where: Base-Base interactions energy: -488.161 where: short stacking energy: -202.086 Base-Backbone interact. energy: -0.698 local terms energy: -197.717758 where: bonds (distance) C4'-P energy: -45.251 bonds (distance) P-C4' energy: -32.636 flat angles C4'-P-C4' energy: -43.367 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -51.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -671.964516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.964516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.964516 (E_RNA) where: Base-Base interactions energy: -472.535 where: short stacking energy: -190.319 Base-Backbone interact. energy: -0.522 local terms energy: -198.907623 where: bonds (distance) C4'-P energy: -41.453 bonds (distance) P-C4' energy: -31.744 flat angles C4'-P-C4' energy: -41.018 flat angles P-C4'-P energy: -31.531 tors. eta vs tors. theta energy: -53.162 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: 2 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -619.535803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.535803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.535803 (E_RNA) where: Base-Base interactions energy: -423.156 where: short stacking energy: -199.648 Base-Backbone interact. energy: -0.004 local terms energy: -196.375935 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -40.379 flat angles C4'-P-C4' energy: -40.698 flat angles P-C4'-P energy: -28.716 tors. eta vs tors. theta energy: -56.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -634.784455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.784455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.784455 (E_RNA) where: Base-Base interactions energy: -450.321 where: short stacking energy: -183.614 Base-Backbone interact. energy: -1.999 local terms energy: -182.464786 where: bonds (distance) C4'-P energy: -40.295 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -41.573 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -47.916 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: 5, replica: 7 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -619.612219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.612219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.612219 (E_RNA) where: Base-Base interactions energy: -433.180 where: short stacking energy: -181.940 Base-Backbone interact. energy: 0.580 local terms energy: -187.012223 where: bonds (distance) C4'-P energy: -34.263 bonds (distance) P-C4' energy: -36.845 flat angles C4'-P-C4' energy: -40.239 flat angles P-C4'-P energy: -29.338 tors. eta vs tors. theta energy: -46.328 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: 201 Temperature: 1.150000 Total energy: -542.936080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.936080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.936080 (E_RNA) where: Base-Base interactions energy: -357.219 where: short stacking energy: -147.293 Base-Backbone interact. energy: -0.630 local terms energy: -185.086354 where: bonds (distance) C4'-P energy: -36.651 bonds (distance) P-C4' energy: -39.971 flat angles C4'-P-C4' energy: -41.614 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -43.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -508.545866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.545866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.545866 (E_RNA) where: Base-Base interactions energy: -350.826 where: short stacking energy: -172.050 Base-Backbone interact. energy: -0.719 local terms energy: -157.000318 where: bonds (distance) C4'-P energy: -37.221 bonds (distance) P-C4' energy: -31.638 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -36.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -414.402835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.402835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.402835 (E_RNA) where: Base-Base interactions energy: -262.357 where: short stacking energy: -119.304 Base-Backbone interact. energy: 0.195 local terms energy: -152.240776 where: bonds (distance) C4'-P energy: -37.488 bonds (distance) P-C4' energy: -33.806 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -31.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -412.770758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.770758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.770758 (E_RNA) where: Base-Base interactions energy: -264.090 where: short stacking energy: -127.154 Base-Backbone interact. energy: -0.828 local terms energy: -147.853352 where: bonds (distance) C4'-P energy: -30.340 bonds (distance) P-C4' energy: -34.523 flat angles C4'-P-C4' energy: -36.865 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -29.007 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: 10, replica: 5 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -261.699380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.699380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.699380 (E_RNA) where: Base-Base interactions energy: -138.431 where: short stacking energy: -68.646 Base-Backbone interact. energy: -1.266 local terms energy: -122.002694 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -3.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -695.062741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.062741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.062741 (E_RNA) where: Base-Base interactions energy: -492.768 where: short stacking energy: -208.668 Base-Backbone interact. energy: -0.547 local terms energy: -201.747965 where: bonds (distance) C4'-P energy: -32.982 bonds (distance) P-C4' energy: -39.023 flat angles C4'-P-C4' energy: -45.721 flat angles P-C4'-P energy: -28.254 tors. eta vs tors. theta energy: -55.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -664.488126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.488126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.488126 (E_RNA) where: Base-Base interactions energy: -471.118 where: short stacking energy: -190.659 Base-Backbone interact. energy: -1.023 local terms energy: -192.346694 where: bonds (distance) C4'-P energy: -40.200 bonds (distance) P-C4' energy: -41.057 flat angles C4'-P-C4' energy: -37.024 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -51.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -652.978331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.978331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.978331 (E_RNA) where: Base-Base interactions energy: -449.623 where: short stacking energy: -186.927 Base-Backbone interact. energy: -0.435 local terms energy: -202.920204 where: bonds (distance) C4'-P energy: -32.832 bonds (distance) P-C4' energy: -41.325 flat angles C4'-P-C4' energy: -42.675 flat angles P-C4'-P energy: -32.838 tors. eta vs tors. theta energy: -53.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -602.424995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.424995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.424995 (E_RNA) where: Base-Base interactions energy: -394.188 where: short stacking energy: -179.295 Base-Backbone interact. energy: -0.616 local terms energy: -207.620711 where: bonds (distance) C4'-P energy: -36.208 bonds (distance) P-C4' energy: -37.213 flat angles C4'-P-C4' energy: -44.466 flat angles P-C4'-P energy: -31.640 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: 5, replica: 7 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -615.906343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.906343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.906343 (E_RNA) where: Base-Base interactions energy: -433.539 where: short stacking energy: -168.989 Base-Backbone interact. energy: -0.368 local terms energy: -181.999707 where: bonds (distance) C4'-P energy: -37.598 bonds (distance) P-C4' energy: -46.652 flat angles C4'-P-C4' energy: -40.331 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -40.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -515.463927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.463927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.463927 (E_RNA) where: Base-Base interactions energy: -349.273 where: short stacking energy: -153.640 Base-Backbone interact. energy: 3.093 local terms energy: -169.284132 where: bonds (distance) C4'-P energy: -37.408 bonds (distance) P-C4' energy: -34.756 flat angles C4'-P-C4' energy: -35.850 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -34.088 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: 1 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -499.054612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.054612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.054612 (E_RNA) where: Base-Base interactions energy: -342.515 where: short stacking energy: -143.953 Base-Backbone interact. energy: -0.744 local terms energy: -155.795552 where: bonds (distance) C4'-P energy: -34.195 bonds (distance) P-C4' energy: -33.713 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -32.881 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: 3 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -412.929076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.929076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.929076 (E_RNA) where: Base-Base interactions energy: -266.818 where: short stacking energy: -125.723 Base-Backbone interact. energy: 1.948 local terms energy: -148.059176 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -33.545 flat angles C4'-P-C4' energy: -39.841 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -31.466 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: 9, replica: 8 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -381.888577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.888577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.888577 (E_RNA) where: Base-Base interactions energy: -246.398 where: short stacking energy: -111.715 Base-Backbone interact. energy: -0.332 local terms energy: -135.158495 where: bonds (distance) C4'-P energy: -34.454 bonds (distance) P-C4' energy: -33.927 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -24.533 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: 5 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -306.720207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.720207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.720207 (E_RNA) where: Base-Base interactions energy: -181.078 where: short stacking energy: -94.406 Base-Backbone interact. energy: -1.219 local terms energy: -124.424020 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -22.446 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -19.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -687.843835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.843835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.843835 (E_RNA) where: Base-Base interactions energy: -479.329 where: short stacking energy: -195.728 Base-Backbone interact. energy: -0.452 local terms energy: -208.062250 where: bonds (distance) C4'-P energy: -35.102 bonds (distance) P-C4' energy: -42.575 flat angles C4'-P-C4' energy: -42.264 flat angles P-C4'-P energy: -34.858 tors. eta vs tors. theta energy: -53.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -662.374394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.374394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.374394 (E_RNA) where: Base-Base interactions energy: -470.561 where: short stacking energy: -198.501 Base-Backbone interact. energy: -0.817 local terms energy: -190.997358 where: bonds (distance) C4'-P energy: -33.579 bonds (distance) P-C4' energy: -32.224 flat angles C4'-P-C4' energy: -44.572 flat angles P-C4'-P energy: -28.743 tors. eta vs tors. theta energy: -51.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -656.776622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.776622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.776622 (E_RNA) where: Base-Base interactions energy: -454.875 where: short stacking energy: -182.868 Base-Backbone interact. energy: -0.917 local terms energy: -200.984937 where: bonds (distance) C4'-P energy: -33.506 bonds (distance) P-C4' energy: -40.899 flat angles C4'-P-C4' energy: -46.197 flat angles P-C4'-P energy: -27.007 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: 4, replica: 7 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -631.940735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.940735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.940735 (E_RNA) where: Base-Base interactions energy: -452.760 where: short stacking energy: -185.066 Base-Backbone interact. energy: -0.853 local terms energy: -178.328230 where: bonds (distance) C4'-P energy: -35.780 bonds (distance) P-C4' energy: -32.152 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -28.836 tors. eta vs tors. theta energy: -47.679 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: 2 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -590.340526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.340526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.340526 (E_RNA) where: Base-Base interactions energy: -404.443 where: short stacking energy: -173.030 Base-Backbone interact. energy: -0.208 local terms energy: -185.689095 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -35.310 flat angles C4'-P-C4' energy: -38.797 flat angles P-C4'-P energy: -28.679 tors. eta vs tors. theta energy: -51.651 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: 1 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -533.755899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.755899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.755899 (E_RNA) where: Base-Base interactions energy: -367.619 where: short stacking energy: -170.376 Base-Backbone interact. energy: -1.376 local terms energy: -164.761382 where: bonds (distance) C4'-P energy: -35.110 bonds (distance) P-C4' energy: -34.746 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -46.369 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: 4 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -537.733248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.733248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.733248 (E_RNA) where: Base-Base interactions energy: -360.623 where: short stacking energy: -153.670 Base-Backbone interact. energy: -1.155 local terms energy: -175.955323 where: bonds (distance) C4'-P energy: -36.377 bonds (distance) P-C4' energy: -32.079 flat angles C4'-P-C4' energy: -41.078 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -42.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -397.649183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.649183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.649183 (E_RNA) where: Base-Base interactions energy: -258.511 where: short stacking energy: -106.069 Base-Backbone interact. energy: -0.147 local terms energy: -138.990628 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -37.224 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -18.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -383.730484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.730484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.730484 (E_RNA) where: Base-Base interactions energy: -247.815 where: short stacking energy: -101.807 Base-Backbone interact. energy: -0.809 local terms energy: -135.106752 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -38.727 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -19.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -315.469759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.469759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.469759 (E_RNA) where: Base-Base interactions energy: -203.562 where: short stacking energy: -95.969 Base-Backbone interact. energy: -0.636 local terms energy: -111.271637 where: bonds (distance) C4'-P energy: -29.127 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -11.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -672.541151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.541151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.541151 (E_RNA) where: Base-Base interactions energy: -470.154 where: short stacking energy: -195.822 Base-Backbone interact. energy: -1.203 local terms energy: -201.184624 where: bonds (distance) C4'-P energy: -36.098 bonds (distance) P-C4' energy: -42.625 flat angles C4'-P-C4' energy: -46.781 flat angles P-C4'-P energy: -30.452 tors. eta vs tors. theta energy: -45.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -672.777499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.777499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.777499 (E_RNA) where: Base-Base interactions energy: -483.652 where: short stacking energy: -208.600 Base-Backbone interact. energy: -0.266 local terms energy: -188.859442 where: bonds (distance) C4'-P energy: -31.402 bonds (distance) P-C4' energy: -38.469 flat angles C4'-P-C4' energy: -36.191 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -56.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -652.134198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.134198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.134198 (E_RNA) where: Base-Base interactions energy: -460.537 where: short stacking energy: -184.161 Base-Backbone interact. energy: 2.044 local terms energy: -193.640945 where: bonds (distance) C4'-P energy: -42.380 bonds (distance) P-C4' energy: -34.926 flat angles C4'-P-C4' energy: -35.251 flat angles P-C4'-P energy: -29.015 tors. eta vs tors. theta energy: -52.068 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: 7 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -625.799642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.799642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.799642 (E_RNA) where: Base-Base interactions energy: -446.425 where: short stacking energy: -174.920 Base-Backbone interact. energy: 2.857 local terms energy: -182.231090 where: bonds (distance) C4'-P energy: -36.653 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -39.582 flat angles P-C4'-P energy: -28.329 tors. eta vs tors. theta energy: -48.004 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: 5, replica: 1 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -538.755530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.755530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.755530 (E_RNA) where: Base-Base interactions energy: -360.531 where: short stacking energy: -152.353 Base-Backbone interact. energy: -0.269 local terms energy: -177.955869 where: bonds (distance) C4'-P energy: -39.817 bonds (distance) P-C4' energy: -35.155 flat angles C4'-P-C4' energy: -35.083 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -43.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -586.032587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.032587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.032587 (E_RNA) where: Base-Base interactions energy: -390.860 where: short stacking energy: -174.198 Base-Backbone interact. energy: -0.105 local terms energy: -195.067652 where: bonds (distance) C4'-P energy: -40.360 bonds (distance) P-C4' energy: -38.660 flat angles C4'-P-C4' energy: -36.245 flat angles P-C4'-P energy: -29.542 tors. eta vs tors. theta energy: -50.261 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: 4 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -558.748022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.748022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.748022 (E_RNA) where: Base-Base interactions energy: -393.462 where: short stacking energy: -158.981 Base-Backbone interact. energy: -0.483 local terms energy: -164.803240 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -36.561 flat angles P-C4'-P energy: -27.800 tors. eta vs tors. theta energy: -45.709 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: 3 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -414.278786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.278786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.278786 (E_RNA) where: Base-Base interactions energy: -259.538 where: short stacking energy: -124.340 Base-Backbone interact. energy: 0.227 local terms energy: -154.967391 where: bonds (distance) C4'-P energy: -36.334 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -34.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -317.137681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.137681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.137681 (E_RNA) where: Base-Base interactions energy: -175.246 where: short stacking energy: -95.453 Base-Backbone interact. energy: 0.565 local terms energy: -142.457015 where: bonds (distance) C4'-P energy: -33.856 bonds (distance) P-C4' energy: -35.207 flat angles C4'-P-C4' energy: -35.839 flat angles P-C4'-P energy: -28.402 tors. eta vs tors. theta energy: -9.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -386.111329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.111329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.111329 (E_RNA) where: Base-Base interactions energy: -237.787 where: short stacking energy: -107.728 Base-Backbone interact. energy: -0.470 local terms energy: -147.853861 where: bonds (distance) C4'-P energy: -33.214 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -35.010 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -23.342 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: 6 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -679.951183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.951183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.951183 (E_RNA) where: Base-Base interactions energy: -483.061 where: short stacking energy: -198.129 Base-Backbone interact. energy: 0.134 local terms energy: -197.024306 where: bonds (distance) C4'-P energy: -42.563 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -43.608 flat angles P-C4'-P energy: -33.006 tors. eta vs tors. theta energy: -47.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -680.381384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.381384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.381384 (E_RNA) where: Base-Base interactions energy: -473.415 where: short stacking energy: -194.856 Base-Backbone interact. energy: -0.604 local terms energy: -206.362938 where: bonds (distance) C4'-P energy: -45.330 bonds (distance) P-C4' energy: -32.218 flat angles C4'-P-C4' energy: -46.375 flat angles P-C4'-P energy: -31.756 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -659.338156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.338156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.338156 (E_RNA) where: Base-Base interactions energy: -460.167 where: short stacking energy: -208.354 Base-Backbone interact. energy: -0.067 local terms energy: -199.104144 where: bonds (distance) C4'-P energy: -32.714 bonds (distance) P-C4' energy: -34.708 flat angles C4'-P-C4' energy: -41.302 flat angles P-C4'-P energy: -32.531 tors. eta vs tors. theta energy: -57.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -615.625367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.625367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.625367 (E_RNA) where: Base-Base interactions energy: -441.363 where: short stacking energy: -162.954 Base-Backbone interact. energy: -1.692 local terms energy: -172.570527 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -42.344 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -46.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -540.751519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.751519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.751519 (E_RNA) where: Base-Base interactions energy: -361.596 where: short stacking energy: -159.447 Base-Backbone interact. energy: -0.819 local terms energy: -178.336556 where: bonds (distance) C4'-P energy: -31.597 bonds (distance) P-C4' energy: -38.800 flat angles C4'-P-C4' energy: -41.064 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -44.026 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: 4 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -546.540516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.540516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.540516 (E_RNA) where: Base-Base interactions energy: -371.225 where: short stacking energy: -173.894 Base-Backbone interact. energy: 0.209 local terms energy: -175.524224 where: bonds (distance) C4'-P energy: -40.815 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -36.067 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -45.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -551.662019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.662019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.662019 (E_RNA) where: Base-Base interactions energy: -383.405 where: short stacking energy: -167.595 Base-Backbone interact. energy: 0.797 local terms energy: -169.053859 where: bonds (distance) C4'-P energy: -35.008 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -36.075 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -45.857 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: 3 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -419.331108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.331108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.331108 (E_RNA) where: Base-Base interactions energy: -271.695 where: short stacking energy: -125.060 Base-Backbone interact. energy: 2.123 local terms energy: -149.758838 where: bonds (distance) C4'-P energy: -34.636 bonds (distance) P-C4' energy: -34.009 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -24.330 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: 9, replica: 5 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -334.209529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.209529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.209529 (E_RNA) where: Base-Base interactions energy: -223.029 where: short stacking energy: -121.965 Base-Backbone interact. energy: 0.166 local terms energy: -111.346502 where: bonds (distance) C4'-P energy: -31.070 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -34.960 flat angles P-C4'-P energy: -9.578 tors. eta vs tors. theta energy: -15.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -434.475935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.475935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.475935 (E_RNA) where: Base-Base interactions energy: -297.536 where: short stacking energy: -117.444 Base-Backbone interact. energy: 1.203 local terms energy: -138.143033 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -37.066 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -29.500 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: 1, replica: 9 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -705.023438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.023438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.023438 (E_RNA) where: Base-Base interactions energy: -492.392 where: short stacking energy: -200.111 Base-Backbone interact. energy: -1.589 local terms energy: -211.041786 where: bonds (distance) C4'-P energy: -43.037 bonds (distance) P-C4' energy: -39.111 flat angles C4'-P-C4' energy: -46.148 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -55.768 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: 6 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -677.596309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.596309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.596309 (E_RNA) where: Base-Base interactions energy: -474.276 where: short stacking energy: -199.562 Base-Backbone interact. energy: -1.239 local terms energy: -202.081376 where: bonds (distance) C4'-P energy: -33.533 bonds (distance) P-C4' energy: -39.676 flat angles C4'-P-C4' energy: -42.449 flat angles P-C4'-P energy: -28.733 tors. eta vs tors. theta energy: -57.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -661.804328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.804328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.804328 (E_RNA) where: Base-Base interactions energy: -456.249 where: short stacking energy: -186.242 Base-Backbone interact. energy: -0.202 local terms energy: -205.353272 where: bonds (distance) C4'-P energy: -35.441 bonds (distance) P-C4' energy: -42.964 flat angles C4'-P-C4' energy: -44.150 flat angles P-C4'-P energy: -28.864 tors. eta vs tors. theta energy: -53.933 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: 7 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -614.099418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.099418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.099418 (E_RNA) where: Base-Base interactions energy: -438.144 where: short stacking energy: -178.197 Base-Backbone interact. energy: 0.084 local terms energy: -176.039868 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -32.837 flat angles C4'-P-C4' energy: -40.928 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -48.314 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: 206 Temperature: 1.100000 Total energy: -575.785692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.785692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.785692 (E_RNA) where: Base-Base interactions energy: -397.001 where: short stacking energy: -173.307 Base-Backbone interact. energy: -0.081 local terms energy: -178.703544 where: bonds (distance) C4'-P energy: -39.806 bonds (distance) P-C4' energy: -32.150 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -45.018 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: 6, replica: 1 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -528.495488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.495488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.495488 (E_RNA) where: Base-Base interactions energy: -347.730 where: short stacking energy: -150.716 Base-Backbone interact. energy: 0.945 local terms energy: -181.710988 where: bonds (distance) C4'-P energy: -39.995 bonds (distance) P-C4' energy: -34.866 flat angles C4'-P-C4' energy: -42.461 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -41.336 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: 2 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -538.439664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.439664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.439664 (E_RNA) where: Base-Base interactions energy: -369.777 where: short stacking energy: -183.095 Base-Backbone interact. energy: -0.046 local terms energy: -168.616782 where: bonds (distance) C4'-P energy: -32.968 bonds (distance) P-C4' energy: -34.104 flat angles C4'-P-C4' energy: -37.701 flat angles P-C4'-P energy: -16.075 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: 8, replica: 3 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -462.722043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.722043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.722043 (E_RNA) where: Base-Base interactions energy: -312.073 where: short stacking energy: -166.655 Base-Backbone interact. energy: -0.836 local terms energy: -149.812196 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -35.305 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -40.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -382.505415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.505415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.505415 (E_RNA) where: Base-Base interactions energy: -247.847 where: short stacking energy: -114.403 Base-Backbone interact. energy: -1.388 local terms energy: -133.270757 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -27.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -318.089281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.089281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.089281 (E_RNA) where: Base-Base interactions energy: -188.850 where: short stacking energy: -105.381 Base-Backbone interact. energy: -0.890 local terms energy: -128.348952 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -36.617 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -14.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -699.929020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.929020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.929020 (E_RNA) where: Base-Base interactions energy: -487.838 where: short stacking energy: -200.464 Base-Backbone interact. energy: -1.794 local terms energy: -210.296599 where: bonds (distance) C4'-P energy: -39.212 bonds (distance) P-C4' energy: -47.099 flat angles C4'-P-C4' energy: -38.870 flat angles P-C4'-P energy: -32.882 tors. eta vs tors. theta energy: -52.233 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: 10 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -661.700183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.700183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.700183 (E_RNA) where: Base-Base interactions energy: -462.624 where: short stacking energy: -195.442 Base-Backbone interact. energy: 0.754 local terms energy: -199.830803 where: bonds (distance) C4'-P energy: -37.523 bonds (distance) P-C4' energy: -38.972 flat angles C4'-P-C4' energy: -38.780 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -57.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -671.735506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.735506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.735506 (E_RNA) where: Base-Base interactions energy: -469.534 where: short stacking energy: -203.557 Base-Backbone interact. energy: -1.081 local terms energy: -201.120443 where: bonds (distance) C4'-P energy: -36.104 bonds (distance) P-C4' energy: -37.463 flat angles C4'-P-C4' energy: -43.192 flat angles P-C4'-P energy: -29.508 tors. eta vs tors. theta energy: -54.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -644.298817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.298817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.298817 (E_RNA) where: Base-Base interactions energy: -450.778 where: short stacking energy: -186.744 Base-Backbone interact. energy: -0.427 local terms energy: -193.094057 where: bonds (distance) C4'-P energy: -36.277 bonds (distance) P-C4' energy: -44.235 flat angles C4'-P-C4' energy: -36.733 flat angles P-C4'-P energy: -29.266 tors. eta vs tors. theta energy: -46.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -579.219289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.219289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.219289 (E_RNA) where: Base-Base interactions energy: -399.544 where: short stacking energy: -184.508 Base-Backbone interact. energy: -0.260 local terms energy: -179.415236 where: bonds (distance) C4'-P energy: -34.599 bonds (distance) P-C4' energy: -32.363 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -28.081 tors. eta vs tors. theta energy: -50.813 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: 1 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -513.018598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.018598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.018598 (E_RNA) where: Base-Base interactions energy: -346.198 where: short stacking energy: -161.486 Base-Backbone interact. energy: -0.292 local terms energy: -166.528354 where: bonds (distance) C4'-P energy: -36.707 bonds (distance) P-C4' energy: -35.443 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -36.501 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: 207 Temperature: 1.200000 Total energy: -527.406225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.406225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.406225 (E_RNA) where: Base-Base interactions energy: -355.093 where: short stacking energy: -168.500 Base-Backbone interact. energy: -0.270 local terms energy: -172.042405 where: bonds (distance) C4'-P energy: -30.712 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -36.799 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -47.578 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: 3 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -433.899275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.899275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.899275 (E_RNA) where: Base-Base interactions energy: -284.213 where: short stacking energy: -116.725 Base-Backbone interact. energy: 1.731 local terms energy: -151.417229 where: bonds (distance) C4'-P energy: -33.503 bonds (distance) P-C4' energy: -37.254 flat angles C4'-P-C4' energy: -36.619 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -22.249 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: 8 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -391.665274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.665274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.665274 (E_RNA) where: Base-Base interactions energy: -259.929 where: short stacking energy: -126.211 Base-Backbone interact. energy: 1.672 local terms energy: -133.408769 where: bonds (distance) C4'-P energy: -34.324 bonds (distance) P-C4' energy: -32.352 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -18.336 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: 5 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -304.046096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.046096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.046096 (E_RNA) where: Base-Base interactions energy: -174.066 where: short stacking energy: -98.825 Base-Backbone interact. energy: -0.499 local terms energy: -129.481205 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -36.680 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -15.357 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: 9 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -705.060849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.060849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.060849 (E_RNA) where: Base-Base interactions energy: -498.588 where: short stacking energy: -197.222 Base-Backbone interact. energy: -0.255 local terms energy: -206.217723 where: bonds (distance) C4'-P energy: -35.344 bonds (distance) P-C4' energy: -42.983 flat angles C4'-P-C4' energy: -42.196 flat angles P-C4'-P energy: -28.402 tors. eta vs tors. theta energy: -57.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -669.952294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.952294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.952294 (E_RNA) where: Base-Base interactions energy: -471.099 where: short stacking energy: -191.847 Base-Backbone interact. energy: -0.385 local terms energy: -198.468657 where: bonds (distance) C4'-P energy: -33.179 bonds (distance) P-C4' energy: -39.732 flat angles C4'-P-C4' energy: -44.005 flat angles P-C4'-P energy: -29.815 tors. eta vs tors. theta energy: -51.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -663.343171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.343171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.343171 (E_RNA) where: Base-Base interactions energy: -464.710 where: short stacking energy: -191.210 Base-Backbone interact. energy: -0.234 local terms energy: -198.399147 where: bonds (distance) C4'-P energy: -34.416 bonds (distance) P-C4' energy: -44.689 flat angles C4'-P-C4' energy: -41.926 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -52.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -650.329065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.329065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.329065 (E_RNA) where: Base-Base interactions energy: -464.771 where: short stacking energy: -194.782 Base-Backbone interact. energy: -0.482 local terms energy: -185.076106 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -38.017 flat angles C4'-P-C4' energy: -37.002 flat angles P-C4'-P energy: -29.821 tors. eta vs tors. theta energy: -52.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -582.511268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.511268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.511268 (E_RNA) where: Base-Base interactions energy: -405.109 where: short stacking energy: -171.616 Base-Backbone interact. energy: -1.346 local terms energy: -176.056228 where: bonds (distance) C4'-P energy: -34.200 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -37.477 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -526.563870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.563870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.563870 (E_RNA) where: Base-Base interactions energy: -351.878 where: short stacking energy: -155.999 Base-Backbone interact. energy: -0.482 local terms energy: -174.204260 where: bonds (distance) C4'-P energy: -37.703 bonds (distance) P-C4' energy: -37.760 flat angles C4'-P-C4' energy: -37.326 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -38.157 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: 208 Temperature: 1.200000 Total energy: -509.335089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.335089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.335089 (E_RNA) where: Base-Base interactions energy: -333.886 where: short stacking energy: -162.714 Base-Backbone interact. energy: 0.229 local terms energy: -175.678559 where: bonds (distance) C4'-P energy: -37.423 bonds (distance) P-C4' energy: -36.093 flat angles C4'-P-C4' energy: -34.557 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -46.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -424.267658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.267658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.267658 (E_RNA) where: Base-Base interactions energy: -290.694 where: short stacking energy: -143.172 Base-Backbone interact. energy: -0.154 local terms energy: -133.418908 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -34.921 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -23.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -413.144100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.144100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.144100 (E_RNA) where: Base-Base interactions energy: -268.060 where: short stacking energy: -125.352 Base-Backbone interact. energy: -1.529 local terms energy: -143.554573 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -34.574 flat angles C4'-P-C4' energy: -40.229 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -25.087 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: 208 Temperature: 1.350000 Total energy: -272.884752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.884752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.884752 (E_RNA) where: Base-Base interactions energy: -159.602 where: short stacking energy: -77.884 Base-Backbone interact. energy: 0.455 local terms energy: -113.737723 where: bonds (distance) C4'-P energy: -36.142 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -6.315 tors. eta vs tors. theta energy: -11.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -706.849113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.849113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.849113 (E_RNA) where: Base-Base interactions energy: -501.665 where: short stacking energy: -204.791 Base-Backbone interact. energy: -1.937 local terms energy: -203.247380 where: bonds (distance) C4'-P energy: -40.179 bonds (distance) P-C4' energy: -33.642 flat angles C4'-P-C4' energy: -44.173 flat angles P-C4'-P energy: -28.427 tors. eta vs tors. theta energy: -56.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -691.522380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.522380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.522380 (E_RNA) where: Base-Base interactions energy: -490.385 where: short stacking energy: -188.295 Base-Backbone interact. energy: -1.051 local terms energy: -200.087246 where: bonds (distance) C4'-P energy: -40.463 bonds (distance) P-C4' energy: -35.606 flat angles C4'-P-C4' energy: -38.797 flat angles P-C4'-P energy: -32.886 tors. eta vs tors. theta energy: -52.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -662.296299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.296299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.296299 (E_RNA) where: Base-Base interactions energy: -455.442 where: short stacking energy: -193.910 Base-Backbone interact. energy: -1.178 local terms energy: -205.676592 where: bonds (distance) C4'-P energy: -43.539 bonds (distance) P-C4' energy: -37.379 flat angles C4'-P-C4' energy: -41.728 flat angles P-C4'-P energy: -28.176 tors. eta vs tors. theta energy: -54.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -621.245733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.245733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.245733 (E_RNA) where: Base-Base interactions energy: -446.714 where: short stacking energy: -185.843 Base-Backbone interact. energy: -0.180 local terms energy: -174.351943 where: bonds (distance) C4'-P energy: -34.337 bonds (distance) P-C4' energy: -32.110 flat angles C4'-P-C4' energy: -45.438 flat angles P-C4'-P energy: -10.298 tors. eta vs tors. theta energy: -52.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -597.613858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.613858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.613858 (E_RNA) where: Base-Base interactions energy: -431.241 where: short stacking energy: -189.365 Base-Backbone interact. energy: 2.853 local terms energy: -169.225944 where: bonds (distance) C4'-P energy: -32.502 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -36.792 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -48.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -532.278975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.278975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.278975 (E_RNA) where: Base-Base interactions energy: -339.925 where: short stacking energy: -163.642 Base-Backbone interact. energy: 0.119 local terms energy: -192.472488 where: bonds (distance) C4'-P energy: -38.849 bonds (distance) P-C4' energy: -40.091 flat angles C4'-P-C4' energy: -38.463 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -47.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -473.133105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.133105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.133105 (E_RNA) where: Base-Base interactions energy: -305.932 where: short stacking energy: -155.632 Base-Backbone interact. energy: 2.599 local terms energy: -169.800304 where: bonds (distance) C4'-P energy: -34.934 bonds (distance) P-C4' energy: -31.644 flat angles C4'-P-C4' energy: -43.108 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -42.093 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: 8 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -414.629508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.629508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.629508 (E_RNA) where: Base-Base interactions energy: -273.079 where: short stacking energy: -127.583 Base-Backbone interact. energy: -0.313 local terms energy: -141.238339 where: bonds (distance) C4'-P energy: -31.410 bonds (distance) P-C4' energy: -34.261 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -27.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -392.534998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.534998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.534998 (E_RNA) where: Base-Base interactions energy: -253.211 where: short stacking energy: -122.790 Base-Backbone interact. energy: -0.370 local terms energy: -138.953935 where: bonds (distance) C4'-P energy: -32.912 bonds (distance) P-C4' energy: -37.526 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -15.398 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: 5 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -363.239709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.239709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.239709 (E_RNA) where: Base-Base interactions energy: -227.100 where: short stacking energy: -107.813 Base-Backbone interact. energy: -0.093 local terms energy: -136.046198 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -34.921 flat angles C4'-P-C4' energy: -35.965 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -19.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -690.998817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.998817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.998817 (E_RNA) where: Base-Base interactions energy: -479.518 where: short stacking energy: -198.518 Base-Backbone interact. energy: -0.483 local terms energy: -210.997197 where: bonds (distance) C4'-P energy: -38.027 bonds (distance) P-C4' energy: -46.086 flat angles C4'-P-C4' energy: -43.769 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -58.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -677.697653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.697653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.697653 (E_RNA) where: Base-Base interactions energy: -482.770 where: short stacking energy: -186.696 Base-Backbone interact. energy: 0.342 local terms energy: -195.269491 where: bonds (distance) C4'-P energy: -41.154 bonds (distance) P-C4' energy: -33.673 flat angles C4'-P-C4' energy: -42.528 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -50.856 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: 7 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -636.634618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.634618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.634618 (E_RNA) where: Base-Base interactions energy: -451.791 where: short stacking energy: -176.501 Base-Backbone interact. energy: -1.804 local terms energy: -183.039993 where: bonds (distance) C4'-P energy: -37.004 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -41.173 flat angles P-C4'-P energy: -29.906 tors. eta vs tors. theta energy: -44.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -636.946611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.946611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.946611 (E_RNA) where: Base-Base interactions energy: -457.286 where: short stacking energy: -185.836 Base-Backbone interact. energy: -0.654 local terms energy: -179.006753 where: bonds (distance) C4'-P energy: -35.793 bonds (distance) P-C4' energy: -35.780 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -29.581 tors. eta vs tors. theta energy: -43.551 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: 4 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -617.022745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.022745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.022745 (E_RNA) where: Base-Base interactions energy: -439.173 where: short stacking energy: -185.042 Base-Backbone interact. energy: -1.355 local terms energy: -176.494753 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -33.973 flat angles C4'-P-C4' energy: -41.251 flat angles P-C4'-P energy: -27.751 tors. eta vs tors. theta energy: -49.804 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: 210 Temperature: 1.150000 Total energy: -538.822156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.822156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.822156 (E_RNA) where: Base-Base interactions energy: -362.195 where: short stacking energy: -156.133 Base-Backbone interact. energy: 1.176 local terms energy: -177.802595 where: bonds (distance) C4'-P energy: -36.963 bonds (distance) P-C4' energy: -37.085 flat angles C4'-P-C4' energy: -38.287 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -46.031 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: 210 Temperature: 1.200000 Total energy: -483.255301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.255301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.255301 (E_RNA) where: Base-Base interactions energy: -323.025 where: short stacking energy: -141.984 Base-Backbone interact. energy: -0.255 local terms energy: -159.974927 where: bonds (distance) C4'-P energy: -29.701 bonds (distance) P-C4' energy: -34.081 flat angles C4'-P-C4' energy: -36.079 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -41.343 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: 8 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -442.770467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.770467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.770467 (E_RNA) where: Base-Base interactions energy: -302.134 where: short stacking energy: -117.974 Base-Backbone interact. energy: -0.739 local terms energy: -139.896675 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -33.031 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -25.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -355.817173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.817173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.817173 (E_RNA) where: Base-Base interactions energy: -217.513 where: short stacking energy: -116.508 Base-Backbone interact. energy: -0.420 local terms energy: -137.884016 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -29.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -359.130171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.130171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.130171 (E_RNA) where: Base-Base interactions energy: -240.329 where: short stacking energy: -95.482 Base-Backbone interact. energy: -1.049 local terms energy: -117.752333 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -24.315 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -12.558 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: 1, replica: 10 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -702.514151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.514151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.514151 (E_RNA) where: Base-Base interactions energy: -483.492 where: short stacking energy: -203.855 Base-Backbone interact. energy: -0.571 local terms energy: -218.451113 where: bonds (distance) C4'-P energy: -41.596 bonds (distance) P-C4' energy: -44.462 flat angles C4'-P-C4' energy: -40.772 flat angles P-C4'-P energy: -35.062 tors. eta vs tors. theta energy: -56.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -665.662137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.662137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.662137 (E_RNA) where: Base-Base interactions energy: -455.272 where: short stacking energy: -186.333 Base-Backbone interact. energy: 0.276 local terms energy: -210.665931 where: bonds (distance) C4'-P energy: -41.682 bonds (distance) P-C4' energy: -39.885 flat angles C4'-P-C4' energy: -46.728 flat angles P-C4'-P energy: -27.352 tors. eta vs tors. theta energy: -55.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -653.384214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.384214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.384214 (E_RNA) where: Base-Base interactions energy: -452.002 where: short stacking energy: -191.333 Base-Backbone interact. energy: -0.955 local terms energy: -200.427262 where: bonds (distance) C4'-P energy: -39.460 bonds (distance) P-C4' energy: -36.947 flat angles C4'-P-C4' energy: -41.815 flat angles P-C4'-P energy: -29.249 tors. eta vs tors. theta energy: -52.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -613.293674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.293674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.293674 (E_RNA) where: Base-Base interactions energy: -435.388 where: short stacking energy: -178.230 Base-Backbone interact. energy: 1.762 local terms energy: -179.667801 where: bonds (distance) C4'-P energy: -36.613 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -39.400 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -47.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -619.573071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.573071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.573071 (E_RNA) where: Base-Base interactions energy: -434.145 where: short stacking energy: -187.662 Base-Backbone interact. energy: -1.201 local terms energy: -184.227211 where: bonds (distance) C4'-P energy: -34.182 bonds (distance) P-C4' energy: -39.011 flat angles C4'-P-C4' energy: -37.576 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -48.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -554.801485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.801485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.801485 (E_RNA) where: Base-Base interactions energy: -377.404 where: short stacking energy: -158.968 Base-Backbone interact. energy: -1.824 local terms energy: -175.573380 where: bonds (distance) C4'-P energy: -37.416 bonds (distance) P-C4' energy: -33.091 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -29.556 tors. eta vs tors. theta energy: -43.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -493.885270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.885270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.885270 (E_RNA) where: Base-Base interactions energy: -328.598 where: short stacking energy: -150.484 Base-Backbone interact. energy: -0.673 local terms energy: -164.614150 where: bonds (distance) C4'-P energy: -34.221 bonds (distance) P-C4' energy: -36.160 flat angles C4'-P-C4' energy: -38.004 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -34.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -472.464647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.464647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.464647 (E_RNA) where: Base-Base interactions energy: -318.794 where: short stacking energy: -155.513 Base-Backbone interact. energy: -0.232 local terms energy: -153.438674 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -38.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -332.617021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.617021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.617021 (E_RNA) where: Base-Base interactions energy: -203.721 where: short stacking energy: -102.133 Base-Backbone interact. energy: 0.892 local terms energy: -129.787342 where: bonds (distance) C4'-P energy: -32.466 bonds (distance) P-C4' energy: -31.575 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -11.482 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: 3 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -346.525785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.525785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.525785 (E_RNA) where: Base-Base interactions energy: -228.446 where: short stacking energy: -109.749 Base-Backbone interact. energy: 0.494 local terms energy: -118.574244 where: bonds (distance) C4'-P energy: -30.293 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -17.594 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: 212 Temperature: 0.900000 Total energy: -668.055406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.055406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.055406 (E_RNA) where: Base-Base interactions energy: -469.076 where: short stacking energy: -177.452 Base-Backbone interact. energy: -1.663 local terms energy: -197.317373 where: bonds (distance) C4'-P energy: -39.486 bonds (distance) P-C4' energy: -37.735 flat angles C4'-P-C4' energy: -41.313 flat angles P-C4'-P energy: -31.073 tors. eta vs tors. theta energy: -47.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -669.484312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.484312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.484312 (E_RNA) where: Base-Base interactions energy: -460.676 where: short stacking energy: -193.063 Base-Backbone interact. energy: -0.432 local terms energy: -208.376741 where: bonds (distance) C4'-P energy: -39.365 bonds (distance) P-C4' energy: -39.892 flat angles C4'-P-C4' energy: -35.837 flat angles P-C4'-P energy: -34.631 tors. eta vs tors. theta energy: -58.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -643.141670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.141670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.141670 (E_RNA) where: Base-Base interactions energy: -453.167 where: short stacking energy: -188.333 Base-Backbone interact. energy: -0.839 local terms energy: -189.136228 where: bonds (distance) C4'-P energy: -36.634 bonds (distance) P-C4' energy: -36.878 flat angles C4'-P-C4' energy: -39.025 flat angles P-C4'-P energy: -30.710 tors. eta vs tors. theta energy: -45.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -640.790545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.790545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.790545 (E_RNA) where: Base-Base interactions energy: -446.507 where: short stacking energy: -179.473 Base-Backbone interact. energy: -0.638 local terms energy: -193.645894 where: bonds (distance) C4'-P energy: -30.368 bonds (distance) P-C4' energy: -40.039 flat angles C4'-P-C4' energy: -43.222 flat angles P-C4'-P energy: -29.075 tors. eta vs tors. theta energy: -50.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -629.548573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.548573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.548573 (E_RNA) where: Base-Base interactions energy: -440.493 where: short stacking energy: -185.051 Base-Backbone interact. energy: -0.090 local terms energy: -188.965715 where: bonds (distance) C4'-P energy: -38.321 bonds (distance) P-C4' energy: -35.937 flat angles C4'-P-C4' energy: -36.896 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -52.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -580.955002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.955002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.955002 (E_RNA) where: Base-Base interactions energy: -398.956 where: short stacking energy: -170.770 Base-Backbone interact. energy: 1.823 local terms energy: -183.821763 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -42.040 flat angles C4'-P-C4' energy: -36.931 flat angles P-C4'-P energy: -31.808 tors. eta vs tors. theta energy: -46.999 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: 212 Temperature: 1.200000 Total energy: -507.533517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.533517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.533517 (E_RNA) where: Base-Base interactions energy: -339.494 where: short stacking energy: -150.353 Base-Backbone interact. energy: -0.736 local terms energy: -167.303619 where: bonds (distance) C4'-P energy: -29.875 bonds (distance) P-C4' energy: -34.253 flat angles C4'-P-C4' energy: -35.285 flat angles P-C4'-P energy: -27.665 tors. eta vs tors. theta energy: -40.226 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: 8, replica: 2 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -511.649784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.649784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.649784 (E_RNA) where: Base-Base interactions energy: -329.210 where: short stacking energy: -141.833 Base-Backbone interact. energy: -0.670 local terms energy: -181.770409 where: bonds (distance) C4'-P energy: -30.535 bonds (distance) P-C4' energy: -39.129 flat angles C4'-P-C4' energy: -40.410 flat angles P-C4'-P energy: -27.690 tors. eta vs tors. theta energy: -44.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -348.264356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.264356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.264356 (E_RNA) where: Base-Base interactions energy: -224.102 where: short stacking energy: -99.394 Base-Backbone interact. energy: 1.932 local terms energy: -126.094653 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -35.268 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -11.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -290.867697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.867697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.867697 (E_RNA) where: Base-Base interactions energy: -159.362 where: short stacking energy: -90.192 Base-Backbone interact. energy: -0.244 local terms energy: -131.262017 where: bonds (distance) C4'-P energy: -34.024 bonds (distance) P-C4' energy: -37.808 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -11.902 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: 1, replica: 7 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -671.226949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.226949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.226949 (E_RNA) where: Base-Base interactions energy: -466.257 where: short stacking energy: -185.383 Base-Backbone interact. energy: -1.620 local terms energy: -203.350002 where: bonds (distance) C4'-P energy: -35.032 bonds (distance) P-C4' energy: -41.899 flat angles C4'-P-C4' energy: -43.421 flat angles P-C4'-P energy: -28.909 tors. eta vs tors. theta energy: -54.089 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: 10 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -685.964792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.964792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.964792 (E_RNA) where: Base-Base interactions energy: -483.755 where: short stacking energy: -198.549 Base-Backbone interact. energy: -0.461 local terms energy: -201.748199 where: bonds (distance) C4'-P energy: -35.898 bonds (distance) P-C4' energy: -33.550 flat angles C4'-P-C4' energy: -42.653 flat angles P-C4'-P energy: -30.784 tors. eta vs tors. theta energy: -58.864 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: 4 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -642.087165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.087165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.087165 (E_RNA) where: Base-Base interactions energy: -432.321 where: short stacking energy: -174.505 Base-Backbone interact. energy: -1.227 local terms energy: -208.538939 where: bonds (distance) C4'-P energy: -42.689 bonds (distance) P-C4' energy: -44.263 flat angles C4'-P-C4' energy: -44.016 flat angles P-C4'-P energy: -27.111 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -647.568299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.568299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.568299 (E_RNA) where: Base-Base interactions energy: -458.529 where: short stacking energy: -187.440 Base-Backbone interact. energy: 0.145 local terms energy: -189.185031 where: bonds (distance) C4'-P energy: -35.029 bonds (distance) P-C4' energy: -40.070 flat angles C4'-P-C4' energy: -37.177 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -51.469 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: 9 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -641.233443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.233443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.233443 (E_RNA) where: Base-Base interactions energy: -442.454 where: short stacking energy: -184.738 Base-Backbone interact. energy: -1.401 local terms energy: -197.378578 where: bonds (distance) C4'-P energy: -38.914 bonds (distance) P-C4' energy: -38.161 flat angles C4'-P-C4' energy: -42.947 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -53.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -579.979183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.979183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.979183 (E_RNA) where: Base-Base interactions energy: -377.524 where: short stacking energy: -165.357 Base-Backbone interact. energy: -0.152 local terms energy: -202.302664 where: bonds (distance) C4'-P energy: -35.284 bonds (distance) P-C4' energy: -44.532 flat angles C4'-P-C4' energy: -40.398 flat angles P-C4'-P energy: -33.207 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -429.082354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.082354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.082354 (E_RNA) where: Base-Base interactions energy: -272.192 where: short stacking energy: -102.038 Base-Backbone interact. energy: -0.679 local terms energy: -156.211785 where: bonds (distance) C4'-P energy: -40.964 bonds (distance) P-C4' energy: -34.371 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -27.773 tors. eta vs tors. theta energy: -24.747 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: 2 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -492.670611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.670611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.670611 (E_RNA) where: Base-Base interactions energy: -323.521 where: short stacking energy: -156.857 Base-Backbone interact. energy: -0.223 local terms energy: -168.927124 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -31.141 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -31.851 tors. eta vs tors. theta energy: -43.252 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: 9, replica: 3 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -372.453690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.453690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.453690 (E_RNA) where: Base-Base interactions energy: -242.411 where: short stacking energy: -109.889 Base-Backbone interact. energy: -0.960 local terms energy: -129.083331 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -32.090 flat angles C4'-P-C4' energy: -34.436 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -14.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -331.848296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.848296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.848296 (E_RNA) where: Base-Base interactions energy: -213.525 where: short stacking energy: -102.015 Base-Backbone interact. energy: 2.044 local terms energy: -120.367463 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -36.545 flat angles P-C4'-P energy: -16.793 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: 1, replica: 10 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -697.686124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.686124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.686124 (E_RNA) where: Base-Base interactions energy: -494.701 where: short stacking energy: -205.226 Base-Backbone interact. energy: -0.772 local terms energy: -202.213596 where: bonds (distance) C4'-P energy: -34.171 bonds (distance) P-C4' energy: -40.005 flat angles C4'-P-C4' energy: -43.447 flat angles P-C4'-P energy: -27.596 tors. eta vs tors. theta energy: -56.995 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: 7 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -654.461415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.461415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.461415 (E_RNA) where: Base-Base interactions energy: -460.803 where: short stacking energy: -196.740 Base-Backbone interact. energy: -0.423 local terms energy: -193.235916 where: bonds (distance) C4'-P energy: -37.693 bonds (distance) P-C4' energy: -34.917 flat angles C4'-P-C4' energy: -40.021 flat angles P-C4'-P energy: -27.695 tors. eta vs tors. theta energy: -52.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -647.897690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.897690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.897690 (E_RNA) where: Base-Base interactions energy: -442.377 where: short stacking energy: -195.037 Base-Backbone interact. energy: -2.374 local terms energy: -203.146592 where: bonds (distance) C4'-P energy: -35.138 bonds (distance) P-C4' energy: -42.681 flat angles C4'-P-C4' energy: -42.571 flat angles P-C4'-P energy: -29.328 tors. eta vs tors. theta energy: -53.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -644.999465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.999465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.999465 (E_RNA) where: Base-Base interactions energy: -444.243 where: short stacking energy: -173.067 Base-Backbone interact. energy: -1.286 local terms energy: -199.470263 where: bonds (distance) C4'-P energy: -40.111 bonds (distance) P-C4' energy: -39.824 flat angles C4'-P-C4' energy: -42.429 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -50.832 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: 9 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -641.029011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.029011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.029011 (E_RNA) where: Base-Base interactions energy: -446.085 where: short stacking energy: -184.118 Base-Backbone interact. energy: -1.977 local terms energy: -192.966933 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -40.345 flat angles C4'-P-C4' energy: -39.789 flat angles P-C4'-P energy: -32.374 tors. eta vs tors. theta energy: -58.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -560.070043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.070043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.070043 (E_RNA) where: Base-Base interactions energy: -378.036 where: short stacking energy: -167.600 Base-Backbone interact. energy: 2.386 local terms energy: -184.419838 where: bonds (distance) C4'-P energy: -39.088 bonds (distance) P-C4' energy: -36.872 flat angles C4'-P-C4' energy: -43.133 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -39.984 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: 214 Temperature: 1.200000 Total energy: -512.020232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.020232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.020232 (E_RNA) where: Base-Base interactions energy: -350.386 where: short stacking energy: -158.838 Base-Backbone interact. energy: 1.787 local terms energy: -163.421540 where: bonds (distance) C4'-P energy: -33.487 bonds (distance) P-C4' energy: -37.649 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -44.383 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: 8, replica: 8 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -425.156445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.156445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.156445 (E_RNA) where: Base-Base interactions energy: -277.168 where: short stacking energy: -131.782 Base-Backbone interact. energy: -1.026 local terms energy: -146.962030 where: bonds (distance) C4'-P energy: -30.953 bonds (distance) P-C4' energy: -36.852 flat angles C4'-P-C4' energy: -34.892 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -30.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -367.702163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.702163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.702163 (E_RNA) where: Base-Base interactions energy: -251.262 where: short stacking energy: -108.498 Base-Backbone interact. energy: 7.116 local terms energy: -123.556205 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -23.671 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: 5 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -271.935099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.935099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.935099 (E_RNA) where: Base-Base interactions energy: -140.234 where: short stacking energy: -81.060 Base-Backbone interact. energy: 1.586 local terms energy: -133.287378 where: bonds (distance) C4'-P energy: -35.469 bonds (distance) P-C4' energy: -38.237 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -7.880 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: 10 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -694.185258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.185258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.185258 (E_RNA) where: Base-Base interactions energy: -490.360 where: short stacking energy: -209.251 Base-Backbone interact. energy: -1.309 local terms energy: -202.515596 where: bonds (distance) C4'-P energy: -36.538 bonds (distance) P-C4' energy: -36.250 flat angles C4'-P-C4' energy: -42.064 flat angles P-C4'-P energy: -28.489 tors. eta vs tors. theta energy: -59.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -654.402494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.402494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.402494 (E_RNA) where: Base-Base interactions energy: -470.848 where: short stacking energy: -202.528 Base-Backbone interact. energy: -1.098 local terms energy: -182.456561 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -43.045 flat angles C4'-P-C4' energy: -37.062 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -52.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -645.071922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.071922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.071922 (E_RNA) where: Base-Base interactions energy: -444.500 where: short stacking energy: -202.400 Base-Backbone interact. energy: -1.331 local terms energy: -199.241520 where: bonds (distance) C4'-P energy: -36.939 bonds (distance) P-C4' energy: -40.770 flat angles C4'-P-C4' energy: -42.401 flat angles P-C4'-P energy: -25.981 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: 4, replica: 6 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -646.530531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.530531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.530531 (E_RNA) where: Base-Base interactions energy: -451.168 where: short stacking energy: -182.947 Base-Backbone interact. energy: -1.005 local terms energy: -194.358135 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -39.175 flat angles C4'-P-C4' energy: -46.415 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -57.385 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: 9 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -622.120994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.120994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.120994 (E_RNA) where: Base-Base interactions energy: -428.455 where: short stacking energy: -177.236 Base-Backbone interact. energy: -1.043 local terms energy: -192.623370 where: bonds (distance) C4'-P energy: -31.953 bonds (distance) P-C4' energy: -34.145 flat angles C4'-P-C4' energy: -42.601 flat angles P-C4'-P energy: -34.347 tors. eta vs tors. theta energy: -49.576 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: 215 Temperature: 1.150000 Total energy: -544.965126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.965126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.965126 (E_RNA) where: Base-Base interactions energy: -382.347 where: short stacking energy: -169.803 Base-Backbone interact. energy: -1.850 local terms energy: -160.767940 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -31.979 flat angles C4'-P-C4' energy: -36.056 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -44.272 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: 2 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -525.628704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.628704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.628704 (E_RNA) where: Base-Base interactions energy: -362.953 where: short stacking energy: -169.621 Base-Backbone interact. energy: 3.625 local terms energy: -166.301579 where: bonds (distance) C4'-P energy: -34.794 bonds (distance) P-C4' energy: -30.976 flat angles C4'-P-C4' energy: -35.322 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -46.349 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: 8 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -417.424736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.424736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.424736 (E_RNA) where: Base-Base interactions energy: -262.754 where: short stacking energy: -127.946 Base-Backbone interact. energy: -1.596 local terms energy: -153.075489 where: bonds (distance) C4'-P energy: -33.730 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -37.770 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -32.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -423.718987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.718987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.718987 (E_RNA) where: Base-Base interactions energy: -276.065 where: short stacking energy: -122.627 Base-Backbone interact. energy: 2.135 local terms energy: -149.789851 where: bonds (distance) C4'-P energy: -29.962 bonds (distance) P-C4' energy: -38.279 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -28.339 tors. eta vs tors. theta energy: -23.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -264.521830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.521830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.521830 (E_RNA) where: Base-Base interactions energy: -135.764 where: short stacking energy: -67.204 Base-Backbone interact. energy: -0.958 local terms energy: -127.800719 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -34.543 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -28.054 tors. eta vs tors. theta energy: -6.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -695.330717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.330717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.330717 (E_RNA) where: Base-Base interactions energy: -492.252 where: short stacking energy: -188.597 Base-Backbone interact. energy: -0.038 local terms energy: -203.040928 where: bonds (distance) C4'-P energy: -40.244 bonds (distance) P-C4' energy: -41.338 flat angles C4'-P-C4' energy: -41.065 flat angles P-C4'-P energy: -30.019 tors. eta vs tors. theta energy: -50.376 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: 7 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -669.420435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.420435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.420435 (E_RNA) where: Base-Base interactions energy: -479.501 where: short stacking energy: -206.839 Base-Backbone interact. energy: -0.487 local terms energy: -189.432618 where: bonds (distance) C4'-P energy: -40.041 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -38.948 flat angles P-C4'-P energy: -28.038 tors. eta vs tors. theta energy: -52.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -630.978158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.978158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.978158 (E_RNA) where: Base-Base interactions energy: -438.382 where: short stacking energy: -190.839 Base-Backbone interact. energy: -0.651 local terms energy: -191.945137 where: bonds (distance) C4'-P energy: -31.133 bonds (distance) P-C4' energy: -37.884 flat angles C4'-P-C4' energy: -39.427 flat angles P-C4'-P energy: -32.047 tors. eta vs tors. theta energy: -51.455 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: 6 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -648.201763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.201763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.201763 (E_RNA) where: Base-Base interactions energy: -445.925 where: short stacking energy: -189.372 Base-Backbone interact. energy: -1.381 local terms energy: -200.896024 where: bonds (distance) C4'-P energy: -33.980 bonds (distance) P-C4' energy: -40.458 flat angles C4'-P-C4' energy: -41.143 flat angles P-C4'-P energy: -29.954 tors. eta vs tors. theta energy: -55.360 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: 5, replica: 9 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -619.198480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.198480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.198480 (E_RNA) where: Base-Base interactions energy: -437.894 where: short stacking energy: -174.225 Base-Backbone interact. energy: -0.231 local terms energy: -181.073951 where: bonds (distance) C4'-P energy: -33.233 bonds (distance) P-C4' energy: -39.351 flat angles C4'-P-C4' energy: -42.530 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -45.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -573.797161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.797161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.797161 (E_RNA) where: Base-Base interactions energy: -394.141 where: short stacking energy: -166.943 Base-Backbone interact. energy: 1.771 local terms energy: -181.427712 where: bonds (distance) C4'-P energy: -32.651 bonds (distance) P-C4' energy: -36.555 flat angles C4'-P-C4' energy: -39.227 flat angles P-C4'-P energy: -28.798 tors. eta vs tors. theta energy: -44.197 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: 2 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -485.439248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.439248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.439248 (E_RNA) where: Base-Base interactions energy: -333.822 where: short stacking energy: -157.162 Base-Backbone interact. energy: -0.418 local terms energy: -151.199308 where: bonds (distance) C4'-P energy: -32.678 bonds (distance) P-C4' energy: -33.977 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -41.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -426.017837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.017837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.017837 (E_RNA) where: Base-Base interactions energy: -272.424 where: short stacking energy: -134.157 Base-Backbone interact. energy: -0.519 local terms energy: -153.074473 where: bonds (distance) C4'-P energy: -33.899 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -28.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -424.773399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.773399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.773399 (E_RNA) where: Base-Base interactions energy: -279.755 where: short stacking energy: -129.656 Base-Backbone interact. energy: -0.935 local terms energy: -144.083493 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -38.727 flat angles C4'-P-C4' energy: -37.301 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -30.879 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: 5 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -242.250715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.250715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.250715 (E_RNA) where: Base-Base interactions energy: -136.777 where: short stacking energy: -65.614 Base-Backbone interact. energy: 1.548 local terms energy: -107.021626 where: bonds (distance) C4'-P energy: -34.245 bonds (distance) P-C4' energy: -37.188 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -6.995 tors. eta vs tors. theta energy: 2.101 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: 217 Temperature: 0.900000 Total energy: -701.469748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.469748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.469748 (E_RNA) where: Base-Base interactions energy: -491.208 where: short stacking energy: -206.942 Base-Backbone interact. energy: -1.548 local terms energy: -208.713035 where: bonds (distance) C4'-P energy: -37.521 bonds (distance) P-C4' energy: -40.212 flat angles C4'-P-C4' energy: -42.260 flat angles P-C4'-P energy: -29.343 tors. eta vs tors. theta energy: -59.377 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: 2, replica: 7 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -654.392694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.392694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.392694 (E_RNA) where: Base-Base interactions energy: -465.696 where: short stacking energy: -204.372 Base-Backbone interact. energy: -1.376 local terms energy: -187.320737 where: bonds (distance) C4'-P energy: -38.827 bonds (distance) P-C4' energy: -39.366 flat angles C4'-P-C4' energy: -39.962 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -47.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -635.023077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.023077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.023077 (E_RNA) where: Base-Base interactions energy: -440.282 where: short stacking energy: -188.949 Base-Backbone interact. energy: -0.934 local terms energy: -193.807342 where: bonds (distance) C4'-P energy: -34.852 bonds (distance) P-C4' energy: -36.442 flat angles C4'-P-C4' energy: -42.210 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -53.080 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: 9 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -644.739307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.739307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.739307 (E_RNA) where: Base-Base interactions energy: -459.642 where: short stacking energy: -186.776 Base-Backbone interact. energy: -0.123 local terms energy: -184.973915 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -37.086 flat angles C4'-P-C4' energy: -39.551 flat angles P-C4'-P energy: -29.084 tors. eta vs tors. theta energy: -51.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -622.909682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.909682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.909682 (E_RNA) where: Base-Base interactions energy: -445.446 where: short stacking energy: -170.949 Base-Backbone interact. energy: 3.789 local terms energy: -181.252665 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -38.630 flat angles C4'-P-C4' energy: -35.252 flat angles P-C4'-P energy: -33.367 tors. eta vs tors. theta energy: -44.576 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: 217 Temperature: 1.150000 Total energy: -561.290149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.290149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.290149 (E_RNA) where: Base-Base interactions energy: -376.541 where: short stacking energy: -162.268 Base-Backbone interact. energy: -1.338 local terms energy: -183.410885 where: bonds (distance) C4'-P energy: -32.197 bonds (distance) P-C4' energy: -38.294 flat angles C4'-P-C4' energy: -41.773 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -51.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -506.733915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.733915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.733915 (E_RNA) where: Base-Base interactions energy: -331.018 where: short stacking energy: -151.406 Base-Backbone interact. energy: 0.099 local terms energy: -175.815108 where: bonds (distance) C4'-P energy: -39.034 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -29.383 tors. eta vs tors. theta energy: -43.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -448.158190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.158190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.158190 (E_RNA) where: Base-Base interactions energy: -309.379 where: short stacking energy: -133.135 Base-Backbone interact. energy: 2.872 local terms energy: -141.651163 where: bonds (distance) C4'-P energy: -31.421 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -28.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -410.754050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.754050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.754050 (E_RNA) where: Base-Base interactions energy: -281.526 where: short stacking energy: -124.822 Base-Backbone interact. energy: 0.794 local terms energy: -130.021749 where: bonds (distance) C4'-P energy: -31.689 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -23.065 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: 5 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -253.219943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.219943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.219943 (E_RNA) where: Base-Base interactions energy: -149.045 where: short stacking energy: -74.586 Base-Backbone interact. energy: 2.619 local terms energy: -106.793943 where: bonds (distance) C4'-P energy: -32.791 bonds (distance) P-C4' energy: -33.504 flat angles C4'-P-C4' energy: -21.354 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -2.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -697.808980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.808980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.808980 (E_RNA) where: Base-Base interactions energy: -494.231 where: short stacking energy: -203.256 Base-Backbone interact. energy: -1.128 local terms energy: -202.450314 where: bonds (distance) C4'-P energy: -40.760 bonds (distance) P-C4' energy: -34.665 flat angles C4'-P-C4' energy: -43.434 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -59.514 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: 2, replica: 7 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -643.759685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.759685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.759685 (E_RNA) where: Base-Base interactions energy: -446.278 where: short stacking energy: -190.505 Base-Backbone interact. energy: -0.239 local terms energy: -197.242614 where: bonds (distance) C4'-P energy: -38.168 bonds (distance) P-C4' energy: -35.242 flat angles C4'-P-C4' energy: -41.636 flat angles P-C4'-P energy: -32.206 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -650.944217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.944217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.944217 (E_RNA) where: Base-Base interactions energy: -457.405 where: short stacking energy: -184.048 Base-Backbone interact. energy: -0.048 local terms energy: -193.491048 where: bonds (distance) C4'-P energy: -35.524 bonds (distance) P-C4' energy: -36.840 flat angles C4'-P-C4' energy: -41.702 flat angles P-C4'-P energy: -27.233 tors. eta vs tors. theta energy: -52.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -614.746465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.746465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.746465 (E_RNA) where: Base-Base interactions energy: -423.475 where: short stacking energy: -198.611 Base-Backbone interact. energy: -1.233 local terms energy: -190.038865 where: bonds (distance) C4'-P energy: -40.693 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -38.346 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -53.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -624.600177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.600177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.600177 (E_RNA) where: Base-Base interactions energy: -446.369 where: short stacking energy: -177.893 Base-Backbone interact. energy: -0.298 local terms energy: -177.933464 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -38.374 flat angles P-C4'-P energy: -32.497 tors. eta vs tors. theta energy: -49.468 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: 218 Temperature: 1.150000 Total energy: -539.340849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.340849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.340849 (E_RNA) where: Base-Base interactions energy: -356.552 where: short stacking energy: -165.839 Base-Backbone interact. energy: -1.712 local terms energy: -181.076731 where: bonds (distance) C4'-P energy: -36.778 bonds (distance) P-C4' energy: -36.359 flat angles C4'-P-C4' energy: -37.463 flat angles P-C4'-P energy: -29.017 tors. eta vs tors. theta energy: -41.460 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: 8 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -515.515010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.515010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.515010 (E_RNA) where: Base-Base interactions energy: -352.373 where: short stacking energy: -149.007 Base-Backbone interact. energy: -0.307 local terms energy: -162.834806 where: bonds (distance) C4'-P energy: -32.973 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -34.942 flat angles P-C4'-P energy: -28.128 tors. eta vs tors. theta energy: -38.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -486.487292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.487292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.487292 (E_RNA) where: Base-Base interactions energy: -327.765 where: short stacking energy: -141.092 Base-Backbone interact. energy: 1.665 local terms energy: -160.387356 where: bonds (distance) C4'-P energy: -30.199 bonds (distance) P-C4' energy: -38.302 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -39.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -414.621875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.621875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.621875 (E_RNA) where: Base-Base interactions energy: -279.731 where: short stacking energy: -128.222 Base-Backbone interact. energy: -1.256 local terms energy: -133.634675 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -34.509 flat angles C4'-P-C4' energy: -36.031 flat angles P-C4'-P energy: -9.361 tors. eta vs tors. theta energy: -29.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -260.024885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.024885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.024885 (E_RNA) where: Base-Base interactions energy: -152.482 where: short stacking energy: -95.477 Base-Backbone interact. energy: 1.318 local terms energy: -108.861426 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -34.632 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -7.862 tors. eta vs tors. theta energy: -7.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -705.387836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.387836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.387836 (E_RNA) where: Base-Base interactions energy: -486.553 where: short stacking energy: -204.118 Base-Backbone interact. energy: -0.202 local terms energy: -218.632889 where: bonds (distance) C4'-P energy: -44.043 bonds (distance) P-C4' energy: -38.807 flat angles C4'-P-C4' energy: -47.375 flat angles P-C4'-P energy: -30.046 tors. eta vs tors. theta energy: -58.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -651.953277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.953277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.953277 (E_RNA) where: Base-Base interactions energy: -462.241 where: short stacking energy: -183.601 Base-Backbone interact. energy: -0.284 local terms energy: -189.427796 where: bonds (distance) C4'-P energy: -36.285 bonds (distance) P-C4' energy: -42.889 flat angles C4'-P-C4' energy: -40.884 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -44.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -629.203510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.203510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.203510 (E_RNA) where: Base-Base interactions energy: -434.605 where: short stacking energy: -173.802 Base-Backbone interact. energy: 0.359 local terms energy: -194.957524 where: bonds (distance) C4'-P energy: -35.810 bonds (distance) P-C4' energy: -37.733 flat angles C4'-P-C4' energy: -44.794 flat angles P-C4'-P energy: -27.106 tors. eta vs tors. theta energy: -49.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -633.777899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.777899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.777899 (E_RNA) where: Base-Base interactions energy: -439.560 where: short stacking energy: -184.941 Base-Backbone interact. energy: -0.324 local terms energy: -193.893767 where: bonds (distance) C4'-P energy: -43.505 bonds (distance) P-C4' energy: -36.705 flat angles C4'-P-C4' energy: -41.814 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -50.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -610.170199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.170199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.170199 (E_RNA) where: Base-Base interactions energy: -425.221 where: short stacking energy: -170.163 Base-Backbone interact. energy: -2.032 local terms energy: -182.917271 where: bonds (distance) C4'-P energy: -35.257 bonds (distance) P-C4' energy: -38.592 flat angles C4'-P-C4' energy: -41.194 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -44.775 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: 219 Temperature: 1.150000 Total energy: -554.667118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.667118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.667118 (E_RNA) where: Base-Base interactions energy: -378.780 where: short stacking energy: -161.659 Base-Backbone interact. energy: -0.410 local terms energy: -175.476832 where: bonds (distance) C4'-P energy: -33.896 bonds (distance) P-C4' energy: -35.859 flat angles C4'-P-C4' energy: -40.020 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -41.648 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: 7, replica: 8 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -541.861284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.861284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.861284 (E_RNA) where: Base-Base interactions energy: -378.170 where: short stacking energy: -166.270 Base-Backbone interact. energy: -0.401 local terms energy: -163.290033 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -38.075 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -46.727 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: 2 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -506.386439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.386439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.386439 (E_RNA) where: Base-Base interactions energy: -345.036 where: short stacking energy: -167.182 Base-Backbone interact. energy: -0.419 local terms energy: -160.931502 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -40.244 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -47.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -476.509160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.509160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.509160 (E_RNA) where: Base-Base interactions energy: -320.714 where: short stacking energy: -129.181 Base-Backbone interact. energy: -0.502 local terms energy: -155.293602 where: bonds (distance) C4'-P energy: -34.940 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -41.493 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -29.391 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: 5 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -346.594008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.594008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.594008 (E_RNA) where: Base-Base interactions energy: -216.516 where: short stacking energy: -102.991 Base-Backbone interact. energy: 0.369 local terms energy: -130.447587 where: bonds (distance) C4'-P energy: -32.928 bonds (distance) P-C4' energy: -31.532 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -15.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -699.407501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.407501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.407501 (E_RNA) where: Base-Base interactions energy: -484.880 where: short stacking energy: -202.167 Base-Backbone interact. energy: -0.375 local terms energy: -214.153230 where: bonds (distance) C4'-P energy: -38.794 bonds (distance) P-C4' energy: -41.421 flat angles C4'-P-C4' energy: -44.805 flat angles P-C4'-P energy: -32.085 tors. eta vs tors. theta energy: -57.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -649.682662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.682662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.682662 (E_RNA) where: Base-Base interactions energy: -466.492 where: short stacking energy: -184.713 Base-Backbone interact. energy: -0.352 local terms energy: -182.838546 where: bonds (distance) C4'-P energy: -42.287 bonds (distance) P-C4' energy: -34.882 flat angles C4'-P-C4' energy: -38.905 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -44.819 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: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -656.221009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.221009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.221009 (E_RNA) where: Base-Base interactions energy: -468.641 where: short stacking energy: -202.281 Base-Backbone interact. energy: -0.245 local terms energy: -187.335412 where: bonds (distance) C4'-P energy: -35.113 bonds (distance) P-C4' energy: -41.343 flat angles C4'-P-C4' energy: -40.076 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -625.597584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.597584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.597584 (E_RNA) where: Base-Base interactions energy: -431.669 where: short stacking energy: -169.577 Base-Backbone interact. energy: -1.107 local terms energy: -192.821793 where: bonds (distance) C4'-P energy: -35.191 bonds (distance) P-C4' energy: -41.264 flat angles C4'-P-C4' energy: -40.593 flat angles P-C4'-P energy: -29.301 tors. eta vs tors. theta energy: -46.473 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: 220 Temperature: 1.100000 Total energy: -636.151991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.151991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.151991 (E_RNA) where: Base-Base interactions energy: -436.379 where: short stacking energy: -179.974 Base-Backbone interact. energy: -1.820 local terms energy: -197.952544 where: bonds (distance) C4'-P energy: -42.024 bonds (distance) P-C4' energy: -38.400 flat angles C4'-P-C4' energy: -40.749 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -49.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -564.168609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.168609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.168609 (E_RNA) where: Base-Base interactions energy: -385.280 where: short stacking energy: -172.430 Base-Backbone interact. energy: -0.995 local terms energy: -177.893188 where: bonds (distance) C4'-P energy: -32.068 bonds (distance) P-C4' energy: -39.949 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -47.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -499.299055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.299055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.299055 (E_RNA) where: Base-Base interactions energy: -321.887 where: short stacking energy: -140.861 Base-Backbone interact. energy: -0.205 local terms energy: -177.206871 where: bonds (distance) C4'-P energy: -33.525 bonds (distance) P-C4' energy: -40.505 flat angles C4'-P-C4' energy: -39.860 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -39.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -538.117452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.117452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.117452 (E_RNA) where: Base-Base interactions energy: -380.381 where: short stacking energy: -155.627 Base-Backbone interact. energy: -0.259 local terms energy: -157.477675 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -36.721 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -44.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -469.580732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.580732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.580732 (E_RNA) where: Base-Base interactions energy: -328.003 where: short stacking energy: -122.763 Base-Backbone interact. energy: 2.493 local terms energy: -144.070377 where: bonds (distance) C4'-P energy: -34.765 bonds (distance) P-C4' energy: -32.851 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -20.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -364.124972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.124972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.124972 (E_RNA) where: Base-Base interactions energy: -228.660 where: short stacking energy: -103.777 Base-Backbone interact. energy: 0.218 local terms energy: -135.683477 where: bonds (distance) C4'-P energy: -34.067 bonds (distance) P-C4' energy: -37.430 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -17.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -720.128816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.128816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.128816 (E_RNA) where: Base-Base interactions energy: -508.881 where: short stacking energy: -208.089 Base-Backbone interact. energy: -0.078 local terms energy: -211.169913 where: bonds (distance) C4'-P energy: -36.112 bonds (distance) P-C4' energy: -36.354 flat angles C4'-P-C4' energy: -44.985 flat angles P-C4'-P energy: -34.844 tors. eta vs tors. theta energy: -58.875 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: 9 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -665.970943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.970943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.970943 (E_RNA) where: Base-Base interactions energy: -469.057 where: short stacking energy: -185.623 Base-Backbone interact. energy: -1.007 local terms energy: -195.907590 where: bonds (distance) C4'-P energy: -38.660 bonds (distance) P-C4' energy: -40.492 flat angles C4'-P-C4' energy: -36.446 flat angles P-C4'-P energy: -31.478 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -655.898757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.898757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.898757 (E_RNA) where: Base-Base interactions energy: -457.064 where: short stacking energy: -192.763 Base-Backbone interact. energy: -0.606 local terms energy: -198.228709 where: bonds (distance) C4'-P energy: -38.586 bonds (distance) P-C4' energy: -39.136 flat angles C4'-P-C4' energy: -40.260 flat angles P-C4'-P energy: -31.403 tors. eta vs tors. theta energy: -48.844 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: 7 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -634.496269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.496269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.496269 (E_RNA) where: Base-Base interactions energy: -448.094 where: short stacking energy: -179.210 Base-Backbone interact. energy: -0.939 local terms energy: -185.463922 where: bonds (distance) C4'-P energy: -39.117 bonds (distance) P-C4' energy: -34.680 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -54.554 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: 4 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -616.613998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.613998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.613998 (E_RNA) where: Base-Base interactions energy: -426.571 where: short stacking energy: -176.694 Base-Backbone interact. energy: -0.041 local terms energy: -190.002314 where: bonds (distance) C4'-P energy: -36.732 bonds (distance) P-C4' energy: -39.452 flat angles C4'-P-C4' energy: -35.157 flat angles P-C4'-P energy: -28.992 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -563.031320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.031320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.031320 (E_RNA) where: Base-Base interactions energy: -385.151 where: short stacking energy: -159.833 Base-Backbone interact. energy: -1.652 local terms energy: -176.228261 where: bonds (distance) C4'-P energy: -31.438 bonds (distance) P-C4' energy: -32.694 flat angles C4'-P-C4' energy: -38.927 flat angles P-C4'-P energy: -30.921 tors. eta vs tors. theta energy: -42.248 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: 2 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -507.314352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.314352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.314352 (E_RNA) where: Base-Base interactions energy: -333.982 where: short stacking energy: -150.192 Base-Backbone interact. energy: -0.055 local terms energy: -173.276711 where: bonds (distance) C4'-P energy: -35.122 bonds (distance) P-C4' energy: -31.796 flat angles C4'-P-C4' energy: -38.167 flat angles P-C4'-P energy: -28.786 tors. eta vs tors. theta energy: -39.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -471.716540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.716540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.716540 (E_RNA) where: Base-Base interactions energy: -323.870 where: short stacking energy: -131.903 Base-Backbone interact. energy: -0.462 local terms energy: -147.385317 where: bonds (distance) C4'-P energy: -29.425 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -34.936 flat angles P-C4'-P energy: -22.320 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: 9, replica: 8 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -502.231662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.231662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.231662 (E_RNA) where: Base-Base interactions energy: -346.019 where: short stacking energy: -153.886 Base-Backbone interact. energy: -0.357 local terms energy: -155.855734 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -36.245 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -41.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -356.056120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.056120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.056120 (E_RNA) where: Base-Base interactions energy: -225.002 where: short stacking energy: -99.504 Base-Backbone interact. energy: 1.534 local terms energy: -132.588470 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -39.068 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -26.801 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: 1, replica: 10 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -716.783075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.783075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.783075 (E_RNA) where: Base-Base interactions energy: -510.475 where: short stacking energy: -206.705 Base-Backbone interact. energy: -0.605 local terms energy: -205.703120 where: bonds (distance) C4'-P energy: -34.122 bonds (distance) P-C4' energy: -35.241 flat angles C4'-P-C4' energy: -44.225 flat angles P-C4'-P energy: -35.019 tors. eta vs tors. theta energy: -57.096 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: 2, replica: 9 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -651.254060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.254060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.254060 (E_RNA) where: Base-Base interactions energy: -452.495 where: short stacking energy: -190.345 Base-Backbone interact. energy: -0.265 local terms energy: -198.494374 where: bonds (distance) C4'-P energy: -33.442 bonds (distance) P-C4' energy: -39.029 flat angles C4'-P-C4' energy: -43.065 flat angles P-C4'-P energy: -30.653 tors. eta vs tors. theta energy: -52.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -657.773552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.773552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.773552 (E_RNA) where: Base-Base interactions energy: -454.729 where: short stacking energy: -189.183 Base-Backbone interact. energy: -0.363 local terms energy: -202.681794 where: bonds (distance) C4'-P energy: -38.736 bonds (distance) P-C4' energy: -37.221 flat angles C4'-P-C4' energy: -47.496 flat angles P-C4'-P energy: -27.515 tors. eta vs tors. theta energy: -51.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -645.349418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.349418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.349418 (E_RNA) where: Base-Base interactions energy: -452.778 where: short stacking energy: -186.638 Base-Backbone interact. energy: 0.035 local terms energy: -192.606964 where: bonds (distance) C4'-P energy: -31.433 bonds (distance) P-C4' energy: -37.877 flat angles C4'-P-C4' energy: -37.335 flat angles P-C4'-P energy: -33.463 tors. eta vs tors. theta energy: -52.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -608.485094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.485094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.485094 (E_RNA) where: Base-Base interactions energy: -408.609 where: short stacking energy: -168.450 Base-Backbone interact. energy: -1.143 local terms energy: -198.733669 where: bonds (distance) C4'-P energy: -43.604 bonds (distance) P-C4' energy: -35.824 flat angles C4'-P-C4' energy: -38.760 flat angles P-C4'-P energy: -29.558 tors. eta vs tors. theta energy: -50.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -540.584136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.584136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.584136 (E_RNA) where: Base-Base interactions energy: -361.514 where: short stacking energy: -156.416 Base-Backbone interact. energy: 0.448 local terms energy: -179.518205 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -40.079 flat angles C4'-P-C4' energy: -38.393 flat angles P-C4'-P energy: -32.686 tors. eta vs tors. theta energy: -43.580 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: 7, replica: 3 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -506.655989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.655989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.655989 (E_RNA) where: Base-Base interactions energy: -343.344 where: short stacking energy: -150.733 Base-Backbone interact. energy: -0.475 local terms energy: -162.836670 where: bonds (distance) C4'-P energy: -35.554 bonds (distance) P-C4' energy: -38.836 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -29.257 tors. eta vs tors. theta energy: -35.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -488.186964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.186964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.186964 (E_RNA) where: Base-Base interactions energy: -332.261 where: short stacking energy: -146.148 Base-Backbone interact. energy: -0.323 local terms energy: -155.602544 where: bonds (distance) C4'-P energy: -32.011 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -36.309 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -32.004 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: 8 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -485.043382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.043382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.043382 (E_RNA) where: Base-Base interactions energy: -326.804 where: short stacking energy: -133.000 Base-Backbone interact. energy: -0.484 local terms energy: -157.754911 where: bonds (distance) C4'-P energy: -32.236 bonds (distance) P-C4' energy: -34.797 flat angles C4'-P-C4' energy: -36.456 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -33.471 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: 10, replica: 5 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -286.024709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.024709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.024709 (E_RNA) where: Base-Base interactions energy: -165.655 where: short stacking energy: -84.898 Base-Backbone interact. energy: -0.870 local terms energy: -119.499438 where: bonds (distance) C4'-P energy: -32.197 bonds (distance) P-C4' energy: -38.183 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -12.290 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: 1, replica: 10 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -706.233801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.233801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.233801 (E_RNA) where: Base-Base interactions energy: -493.412 where: short stacking energy: -211.907 Base-Backbone interact. energy: -0.165 local terms energy: -212.656947 where: bonds (distance) C4'-P energy: -32.544 bonds (distance) P-C4' energy: -37.602 flat angles C4'-P-C4' energy: -48.468 flat angles P-C4'-P energy: -32.128 tors. eta vs tors. theta energy: -61.914 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: 6 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -667.148666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.148666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.148666 (E_RNA) where: Base-Base interactions energy: -459.270 where: short stacking energy: -186.185 Base-Backbone interact. energy: -0.893 local terms energy: -206.985746 where: bonds (distance) C4'-P energy: -34.860 bonds (distance) P-C4' energy: -43.338 flat angles C4'-P-C4' energy: -44.861 flat angles P-C4'-P energy: -32.525 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: 3, replica: 9 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -648.402233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.402233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.402233 (E_RNA) where: Base-Base interactions energy: -459.376 where: short stacking energy: -172.918 Base-Backbone interact. energy: -0.826 local terms energy: -188.199635 where: bonds (distance) C4'-P energy: -33.651 bonds (distance) P-C4' energy: -36.426 flat angles C4'-P-C4' energy: -36.815 flat angles P-C4'-P energy: -33.229 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: 4, replica: 7 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -639.088912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.088912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.088912 (E_RNA) where: Base-Base interactions energy: -447.961 where: short stacking energy: -191.860 Base-Backbone interact. energy: -0.879 local terms energy: -190.249122 where: bonds (distance) C4'-P energy: -32.329 bonds (distance) P-C4' energy: -41.874 flat angles C4'-P-C4' energy: -38.435 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -53.214 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: 5, replica: 4 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -611.392780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.392780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.392780 (E_RNA) where: Base-Base interactions energy: -408.924 where: short stacking energy: -172.183 Base-Backbone interact. energy: -1.173 local terms energy: -201.295658 where: bonds (distance) C4'-P energy: -35.316 bonds (distance) P-C4' energy: -41.984 flat angles C4'-P-C4' energy: -42.669 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -53.568 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: 6, replica: 3 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -513.670264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.670264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.670264 (E_RNA) where: Base-Base interactions energy: -358.047 where: short stacking energy: -157.003 Base-Backbone interact. energy: 0.257 local terms energy: -155.880392 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -28.320 tors. eta vs tors. theta energy: -40.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -525.284436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.284436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.284436 (E_RNA) where: Base-Base interactions energy: -356.320 where: short stacking energy: -148.656 Base-Backbone interact. energy: -0.174 local terms energy: -168.790821 where: bonds (distance) C4'-P energy: -31.662 bonds (distance) P-C4' energy: -40.857 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -39.500 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: 8 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -512.310812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.310812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.310812 (E_RNA) where: Base-Base interactions energy: -341.468 where: short stacking energy: -146.759 Base-Backbone interact. energy: -0.312 local terms energy: -170.530283 where: bonds (distance) C4'-P energy: -31.390 bonds (distance) P-C4' energy: -38.547 flat angles C4'-P-C4' energy: -38.237 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -39.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -461.214732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.214732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.214732 (E_RNA) where: Base-Base interactions energy: -310.267 where: short stacking energy: -138.615 Base-Backbone interact. energy: 0.459 local terms energy: -151.406046 where: bonds (distance) C4'-P energy: -31.472 bonds (distance) P-C4' energy: -32.399 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -34.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -270.447066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.447066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.447066 (E_RNA) where: Base-Base interactions energy: -145.462 where: short stacking energy: -82.931 Base-Backbone interact. energy: -0.344 local terms energy: -124.640949 where: bonds (distance) C4'-P energy: -29.735 bonds (distance) P-C4' energy: -41.313 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -7.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -706.697322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.697322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.697322 (E_RNA) where: Base-Base interactions energy: -504.580 where: short stacking energy: -198.066 Base-Backbone interact. energy: -0.679 local terms energy: -201.438787 where: bonds (distance) C4'-P energy: -38.496 bonds (distance) P-C4' energy: -36.406 flat angles C4'-P-C4' energy: -40.364 flat angles P-C4'-P energy: -29.912 tors. eta vs tors. theta energy: -56.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -672.804710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.804710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.804710 (E_RNA) where: Base-Base interactions energy: -479.054 where: short stacking energy: -202.342 Base-Backbone interact. energy: -1.301 local terms energy: -192.450020 where: bonds (distance) C4'-P energy: -38.422 bonds (distance) P-C4' energy: -35.322 flat angles C4'-P-C4' energy: -39.904 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -53.236 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: 9 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -641.302511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.302511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.302511 (E_RNA) where: Base-Base interactions energy: -454.068 where: short stacking energy: -176.580 Base-Backbone interact. energy: -1.001 local terms energy: -186.233813 where: bonds (distance) C4'-P energy: -37.305 bonds (distance) P-C4' energy: -43.137 flat angles C4'-P-C4' energy: -37.884 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -41.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -623.401863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.401863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.401863 (E_RNA) where: Base-Base interactions energy: -424.622 where: short stacking energy: -182.710 Base-Backbone interact. energy: -1.199 local terms energy: -197.580812 where: bonds (distance) C4'-P energy: -42.106 bonds (distance) P-C4' energy: -38.753 flat angles C4'-P-C4' energy: -44.534 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -51.133 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: 5, replica: 4 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -614.801142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.801142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.801142 (E_RNA) where: Base-Base interactions energy: -421.224 where: short stacking energy: -189.987 Base-Backbone interact. energy: -1.761 local terms energy: -191.816678 where: bonds (distance) C4'-P energy: -35.210 bonds (distance) P-C4' energy: -37.057 flat angles C4'-P-C4' energy: -37.869 flat angles P-C4'-P energy: -28.380 tors. eta vs tors. theta energy: -53.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -537.333101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.333101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.333101 (E_RNA) where: Base-Base interactions energy: -384.925 where: short stacking energy: -160.785 Base-Backbone interact. energy: -0.206 local terms energy: -152.202723 where: bonds (distance) C4'-P energy: -33.628 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -37.401 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -32.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -481.161501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.161501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.161501 (E_RNA) where: Base-Base interactions energy: -326.410 where: short stacking energy: -131.844 Base-Backbone interact. energy: 2.054 local terms energy: -156.805554 where: bonds (distance) C4'-P energy: -30.647 bonds (distance) P-C4' energy: -35.295 flat angles C4'-P-C4' energy: -38.433 flat angles P-C4'-P energy: -27.824 tors. eta vs tors. theta energy: -24.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -513.759847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.759847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.759847 (E_RNA) where: Base-Base interactions energy: -345.223 where: short stacking energy: -145.320 Base-Backbone interact. energy: -1.087 local terms energy: -167.449167 where: bonds (distance) C4'-P energy: -32.826 bonds (distance) P-C4' energy: -38.886 flat angles C4'-P-C4' energy: -37.385 flat angles P-C4'-P energy: -20.850 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: 9, replica: 2 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -433.256387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.256387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.256387 (E_RNA) where: Base-Base interactions energy: -282.778 where: short stacking energy: -124.223 Base-Backbone interact. energy: -0.217 local terms energy: -150.261326 where: bonds (distance) C4'-P energy: -33.200 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -32.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -254.285789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.285789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.285789 (E_RNA) where: Base-Base interactions energy: -134.613 where: short stacking energy: -72.924 Base-Backbone interact. energy: -0.908 local terms energy: -118.765038 where: bonds (distance) C4'-P energy: -34.356 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -34.596 flat angles P-C4'-P energy: -6.574 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: 1, replica: 10 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -694.408299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.408299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.408299 (E_RNA) where: Base-Base interactions energy: -489.896 where: short stacking energy: -186.403 Base-Backbone interact. energy: 0.660 local terms energy: -205.172714 where: bonds (distance) C4'-P energy: -35.890 bonds (distance) P-C4' energy: -39.627 flat angles C4'-P-C4' energy: -41.180 flat angles P-C4'-P energy: -33.368 tors. eta vs tors. theta energy: -55.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -671.544002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.544002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.544002 (E_RNA) where: Base-Base interactions energy: -478.232 where: short stacking energy: -205.165 Base-Backbone interact. energy: -0.754 local terms energy: -192.558534 where: bonds (distance) C4'-P energy: -31.536 bonds (distance) P-C4' energy: -33.222 flat angles C4'-P-C4' energy: -45.737 flat angles P-C4'-P energy: -26.379 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: 3, replica: 9 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -649.536491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.536491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.536491 (E_RNA) where: Base-Base interactions energy: -453.538 where: short stacking energy: -181.716 Base-Backbone interact. energy: -0.958 local terms energy: -195.040430 where: bonds (distance) C4'-P energy: -35.758 bonds (distance) P-C4' energy: -36.481 flat angles C4'-P-C4' energy: -43.530 flat angles P-C4'-P energy: -28.881 tors. eta vs tors. theta energy: -50.389 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: 7 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -631.721518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.721518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.721518 (E_RNA) where: Base-Base interactions energy: -431.082 where: short stacking energy: -181.311 Base-Backbone interact. energy: 1.359 local terms energy: -201.998272 where: bonds (distance) C4'-P energy: -37.599 bonds (distance) P-C4' energy: -39.295 flat angles C4'-P-C4' energy: -38.959 flat angles P-C4'-P energy: -29.132 tors. eta vs tors. theta energy: -57.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -614.946663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.946663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.946663 (E_RNA) where: Base-Base interactions energy: -423.678 where: short stacking energy: -184.249 Base-Backbone interact. energy: -0.587 local terms energy: -190.681977 where: bonds (distance) C4'-P energy: -34.594 bonds (distance) P-C4' energy: -34.677 flat angles C4'-P-C4' energy: -40.852 flat angles P-C4'-P energy: -31.904 tors. eta vs tors. theta energy: -48.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -552.367688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.367688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.367688 (E_RNA) where: Base-Base interactions energy: -380.310 where: short stacking energy: -150.711 Base-Backbone interact. energy: 0.434 local terms energy: -172.491675 where: bonds (distance) C4'-P energy: -35.676 bonds (distance) P-C4' energy: -38.629 flat angles C4'-P-C4' energy: -41.132 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -34.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -481.085036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.085036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.085036 (E_RNA) where: Base-Base interactions energy: -321.451 where: short stacking energy: -135.709 Base-Backbone interact. energy: -0.981 local terms energy: -158.652460 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -38.879 flat angles C4'-P-C4' energy: -36.617 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -39.461 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: 2 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -491.497487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.497487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.497487 (E_RNA) where: Base-Base interactions energy: -344.458 where: short stacking energy: -144.041 Base-Backbone interact. energy: 0.875 local terms energy: -147.915048 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -36.926 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -32.100 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: 9, replica: 1 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -408.316076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.316076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.316076 (E_RNA) where: Base-Base interactions energy: -263.311 where: short stacking energy: -112.670 Base-Backbone interact. energy: -1.168 local terms energy: -143.837483 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -37.860 flat angles C4'-P-C4' energy: -38.589 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -16.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -273.011581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.011581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.011581 (E_RNA) where: Base-Base interactions energy: -137.347 where: short stacking energy: -77.285 Base-Backbone interact. energy: -1.132 local terms energy: -134.532246 where: bonds (distance) C4'-P energy: -37.726 bonds (distance) P-C4' energy: -38.945 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -697.484532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.484532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.484532 (E_RNA) where: Base-Base interactions energy: -492.411 where: short stacking energy: -194.483 Base-Backbone interact. energy: -0.946 local terms energy: -204.126879 where: bonds (distance) C4'-P energy: -42.929 bonds (distance) P-C4' energy: -36.259 flat angles C4'-P-C4' energy: -39.738 flat angles P-C4'-P energy: -28.478 tors. eta vs tors. theta energy: -56.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -673.122893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.122893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.122893 (E_RNA) where: Base-Base interactions energy: -469.948 where: short stacking energy: -205.155 Base-Backbone interact. energy: -0.799 local terms energy: -202.375568 where: bonds (distance) C4'-P energy: -37.860 bonds (distance) P-C4' energy: -34.208 flat angles C4'-P-C4' energy: -39.810 flat angles P-C4'-P energy: -32.963 tors. eta vs tors. theta energy: -57.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -648.678415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.678415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.678415 (E_RNA) where: Base-Base interactions energy: -438.727 where: short stacking energy: -179.457 Base-Backbone interact. energy: 1.159 local terms energy: -211.110709 where: bonds (distance) C4'-P energy: -42.326 bonds (distance) P-C4' energy: -38.366 flat angles C4'-P-C4' energy: -45.600 flat angles P-C4'-P energy: -30.879 tors. eta vs tors. theta energy: -53.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -621.373074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.373074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.373074 (E_RNA) where: Base-Base interactions energy: -431.852 where: short stacking energy: -175.968 Base-Backbone interact. energy: -0.184 local terms energy: -189.337648 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -38.275 flat angles C4'-P-C4' energy: -36.122 flat angles P-C4'-P energy: -33.717 tors. eta vs tors. theta energy: -52.640 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: 226 Temperature: 1.100000 Total energy: -604.664173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.664173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.664173 (E_RNA) where: Base-Base interactions energy: -422.538 where: short stacking energy: -161.000 Base-Backbone interact. energy: 0.224 local terms energy: -182.349809 where: bonds (distance) C4'-P energy: -35.898 bonds (distance) P-C4' energy: -40.741 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -44.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -565.531838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.531838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.531838 (E_RNA) where: Base-Base interactions energy: -388.636 where: short stacking energy: -171.028 Base-Backbone interact. energy: -0.438 local terms energy: -176.458265 where: bonds (distance) C4'-P energy: -31.842 bonds (distance) P-C4' energy: -40.765 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -544.345925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.345925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.345925 (E_RNA) where: Base-Base interactions energy: -380.929 where: short stacking energy: -159.402 Base-Backbone interact. energy: -0.469 local terms energy: -162.946985 where: bonds (distance) C4'-P energy: -35.873 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -37.380 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -44.264 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: 2 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -496.067232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.067232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.067232 (E_RNA) where: Base-Base interactions energy: -321.099 where: short stacking energy: -155.143 Base-Backbone interact. energy: -0.217 local terms energy: -174.750847 where: bonds (distance) C4'-P energy: -40.657 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -36.640 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -45.011 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: 1 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -426.873955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.873955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.873955 (E_RNA) where: Base-Base interactions energy: -280.073 where: short stacking energy: -124.004 Base-Backbone interact. energy: -0.129 local terms energy: -146.671158 where: bonds (distance) C4'-P energy: -31.091 bonds (distance) P-C4' energy: -32.479 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -25.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -280.656280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.656280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.656280 (E_RNA) where: Base-Base interactions energy: -162.100 where: short stacking energy: -91.292 Base-Backbone interact. energy: -0.645 local terms energy: -117.911340 where: bonds (distance) C4'-P energy: -36.447 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: -8.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -699.568873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.568873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.568873 (E_RNA) where: Base-Base interactions energy: -493.073 where: short stacking energy: -205.015 Base-Backbone interact. energy: -0.357 local terms energy: -206.138862 where: bonds (distance) C4'-P energy: -32.555 bonds (distance) P-C4' energy: -35.319 flat angles C4'-P-C4' energy: -44.174 flat angles P-C4'-P energy: -35.821 tors. eta vs tors. theta energy: -58.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -680.247578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.247578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.247578 (E_RNA) where: Base-Base interactions energy: -480.045 where: short stacking energy: -197.241 Base-Backbone interact. energy: -0.855 local terms energy: -199.348172 where: bonds (distance) C4'-P energy: -39.551 bonds (distance) P-C4' energy: -38.589 flat angles C4'-P-C4' energy: -41.477 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -53.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -650.752987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.752987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.752987 (E_RNA) where: Base-Base interactions energy: -465.584 where: short stacking energy: -191.674 Base-Backbone interact. energy: -0.963 local terms energy: -184.205633 where: bonds (distance) C4'-P energy: -34.087 bonds (distance) P-C4' energy: -33.075 flat angles C4'-P-C4' energy: -35.855 flat angles P-C4'-P energy: -32.255 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -609.007771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.007771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.007771 (E_RNA) where: Base-Base interactions energy: -430.715 where: short stacking energy: -182.896 Base-Backbone interact. energy: -1.151 local terms energy: -177.141767 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -36.600 flat angles C4'-P-C4' energy: -37.762 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -49.555 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: 7 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -618.418375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.418375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.418375 (E_RNA) where: Base-Base interactions energy: -431.913 where: short stacking energy: -183.925 Base-Backbone interact. energy: -0.717 local terms energy: -185.788122 where: bonds (distance) C4'-P energy: -42.848 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -43.951 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -43.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -544.520992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.520992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.520992 (E_RNA) where: Base-Base interactions energy: -374.579 where: short stacking energy: -150.881 Base-Backbone interact. energy: -0.620 local terms energy: -169.322591 where: bonds (distance) C4'-P energy: -36.124 bonds (distance) P-C4' energy: -38.244 flat angles C4'-P-C4' energy: -37.235 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -39.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -599.312394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.312394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.312394 (E_RNA) where: Base-Base interactions energy: -422.766 where: short stacking energy: -170.731 Base-Backbone interact. energy: -0.503 local terms energy: -176.042769 where: bonds (distance) C4'-P energy: -35.523 bonds (distance) P-C4' energy: -31.363 flat angles C4'-P-C4' energy: -35.895 flat angles P-C4'-P energy: -30.020 tors. eta vs tors. theta energy: -43.242 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: 8, replica: 2 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -490.893699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.893699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.893699 (E_RNA) where: Base-Base interactions energy: -330.942 where: short stacking energy: -136.636 Base-Backbone interact. energy: -0.661 local terms energy: -159.291509 where: bonds (distance) C4'-P energy: -31.565 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -38.148 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -40.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -422.826750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.826750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.826750 (E_RNA) where: Base-Base interactions energy: -275.157 where: short stacking energy: -110.831 Base-Backbone interact. energy: 0.131 local terms energy: -147.800571 where: bonds (distance) C4'-P energy: -31.854 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -39.353 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -28.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -308.458162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.458162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.458162 (E_RNA) where: Base-Base interactions energy: -187.220 where: short stacking energy: -81.654 Base-Backbone interact. energy: -0.963 local terms energy: -120.275984 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -36.947 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -11.381 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: 10 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -690.317305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.317305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.317305 (E_RNA) where: Base-Base interactions energy: -485.822 where: short stacking energy: -201.866 Base-Backbone interact. energy: -0.642 local terms energy: -203.853035 where: bonds (distance) C4'-P energy: -37.392 bonds (distance) P-C4' energy: -37.924 flat angles C4'-P-C4' energy: -34.894 flat angles P-C4'-P energy: -35.884 tors. eta vs tors. theta energy: -57.758 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: 6 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -678.770330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.770330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.770330 (E_RNA) where: Base-Base interactions energy: -482.955 where: short stacking energy: -197.898 Base-Backbone interact. energy: -0.454 local terms energy: -195.360845 where: bonds (distance) C4'-P energy: -29.624 bonds (distance) P-C4' energy: -42.208 flat angles C4'-P-C4' energy: -37.825 flat angles P-C4'-P energy: -35.734 tors. eta vs tors. theta energy: -49.970 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: 9 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -657.883548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.883548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.883548 (E_RNA) where: Base-Base interactions energy: -469.176 where: short stacking energy: -202.410 Base-Backbone interact. energy: -0.198 local terms energy: -188.509946 where: bonds (distance) C4'-P energy: -36.101 bonds (distance) P-C4' energy: -33.100 flat angles C4'-P-C4' energy: -43.500 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -51.477 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: 4, replica: 4 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -611.920284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.920284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.920284 (E_RNA) where: Base-Base interactions energy: -422.490 where: short stacking energy: -177.396 Base-Backbone interact. energy: 1.222 local terms energy: -190.652515 where: bonds (distance) C4'-P energy: -34.845 bonds (distance) P-C4' energy: -36.401 flat angles C4'-P-C4' energy: -39.908 flat angles P-C4'-P energy: -30.593 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: 5, replica: 7 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -628.724459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.724459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.724459 (E_RNA) where: Base-Base interactions energy: -426.865 where: short stacking energy: -185.465 Base-Backbone interact. energy: -0.713 local terms energy: -201.145533 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -38.024 flat angles C4'-P-C4' energy: -46.011 flat angles P-C4'-P energy: -33.746 tors. eta vs tors. theta energy: -53.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -541.710043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.710043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.710043 (E_RNA) where: Base-Base interactions energy: -366.961 where: short stacking energy: -158.967 Base-Backbone interact. energy: 0.142 local terms energy: -174.891687 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -40.127 flat angles C4'-P-C4' energy: -38.775 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -42.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -619.187513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.187513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.187513 (E_RNA) where: Base-Base interactions energy: -424.347 where: short stacking energy: -165.532 Base-Backbone interact. energy: -0.351 local terms energy: -194.489014 where: bonds (distance) C4'-P energy: -34.456 bonds (distance) P-C4' energy: -44.553 flat angles C4'-P-C4' energy: -45.271 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -43.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -493.442702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.442702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.442702 (E_RNA) where: Base-Base interactions energy: -308.805 where: short stacking energy: -130.336 Base-Backbone interact. energy: -0.394 local terms energy: -184.243256 where: bonds (distance) C4'-P energy: -36.557 bonds (distance) P-C4' energy: -40.161 flat angles C4'-P-C4' energy: -41.586 flat angles P-C4'-P energy: -29.202 tors. eta vs tors. theta energy: -36.737 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: 9, replica: 1 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -439.905709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.905709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.905709 (E_RNA) where: Base-Base interactions energy: -282.751 where: short stacking energy: -129.955 Base-Backbone interact. energy: -0.381 local terms energy: -156.774104 where: bonds (distance) C4'-P energy: -32.415 bonds (distance) P-C4' energy: -39.324 flat angles C4'-P-C4' energy: -36.336 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -30.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -319.199731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.199731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.199731 (E_RNA) where: Base-Base interactions energy: -196.653 where: short stacking energy: -87.434 Base-Backbone interact. energy: 4.839 local terms energy: -127.384995 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -18.126 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: 229 Temperature: 0.900000 Total energy: -698.656806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.656806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.656806 (E_RNA) where: Base-Base interactions energy: -495.410 where: short stacking energy: -206.961 Base-Backbone interact. energy: -1.222 local terms energy: -202.024616 where: bonds (distance) C4'-P energy: -36.375 bonds (distance) P-C4' energy: -32.815 flat angles C4'-P-C4' energy: -44.109 flat angles P-C4'-P energy: -29.385 tors. eta vs tors. theta energy: -59.341 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: 6 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -675.948460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.948460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.948460 (E_RNA) where: Base-Base interactions energy: -477.362 where: short stacking energy: -198.145 Base-Backbone interact. energy: -1.131 local terms energy: -197.454988 where: bonds (distance) C4'-P energy: -37.655 bonds (distance) P-C4' energy: -37.490 flat angles C4'-P-C4' energy: -40.862 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -55.593 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: 3, replica: 9 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -651.022389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.022389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.022389 (E_RNA) where: Base-Base interactions energy: -446.729 where: short stacking energy: -186.748 Base-Backbone interact. energy: -0.102 local terms energy: -204.190529 where: bonds (distance) C4'-P energy: -42.181 bonds (distance) P-C4' energy: -40.644 flat angles C4'-P-C4' energy: -41.627 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -55.611 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: 7 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -655.228328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.228328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.228328 (E_RNA) where: Base-Base interactions energy: -462.507 where: short stacking energy: -189.348 Base-Backbone interact. energy: 1.474 local terms energy: -194.194742 where: bonds (distance) C4'-P energy: -34.245 bonds (distance) P-C4' energy: -39.028 flat angles C4'-P-C4' energy: -36.866 flat angles P-C4'-P energy: -31.159 tors. eta vs tors. theta energy: -52.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -576.600663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.600663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.600663 (E_RNA) where: Base-Base interactions energy: -413.133 where: short stacking energy: -169.883 Base-Backbone interact. energy: -1.041 local terms energy: -162.425994 where: bonds (distance) C4'-P energy: -38.007 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -42.886 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: 3 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -602.230762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.230762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.230762 (E_RNA) where: Base-Base interactions energy: -425.706 where: short stacking energy: -169.265 Base-Backbone interact. energy: -0.034 local terms energy: -176.490682 where: bonds (distance) C4'-P energy: -34.098 bonds (distance) P-C4' energy: -40.995 flat angles C4'-P-C4' energy: -37.373 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -40.299 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: 7, replica: 8 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -520.694712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.694712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.694712 (E_RNA) where: Base-Base interactions energy: -356.382 where: short stacking energy: -141.464 Base-Backbone interact. energy: -0.569 local terms energy: -163.744098 where: bonds (distance) C4'-P energy: -31.648 bonds (distance) P-C4' energy: -36.678 flat angles C4'-P-C4' energy: -38.981 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -36.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -470.531155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.531155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.531155 (E_RNA) where: Base-Base interactions energy: -309.946 where: short stacking energy: -134.185 Base-Backbone interact. energy: -0.249 local terms energy: -160.336332 where: bonds (distance) C4'-P energy: -38.188 bonds (distance) P-C4' energy: -33.929 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -37.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -451.424978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.424978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.424978 (E_RNA) where: Base-Base interactions energy: -295.031 where: short stacking energy: -130.377 Base-Backbone interact. energy: -0.341 local terms energy: -156.052786 where: bonds (distance) C4'-P energy: -35.781 bonds (distance) P-C4' energy: -38.489 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -32.176 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: 5 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -305.341896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.341896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.341896 (E_RNA) where: Base-Base interactions energy: -186.792 where: short stacking energy: -109.544 Base-Backbone interact. energy: -0.709 local terms energy: -117.840900 where: bonds (distance) C4'-P energy: -33.102 bonds (distance) P-C4' energy: -33.040 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -10.706 tors. eta vs tors. theta energy: -11.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -699.672324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.672324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.672324 (E_RNA) where: Base-Base interactions energy: -489.194 where: short stacking energy: -208.733 Base-Backbone interact. energy: -0.589 local terms energy: -209.888583 where: bonds (distance) C4'-P energy: -37.095 bonds (distance) P-C4' energy: -36.736 flat angles C4'-P-C4' energy: -46.853 flat angles P-C4'-P energy: -31.617 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: 2, replica: 6 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -670.065367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.065367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.065367 (E_RNA) where: Base-Base interactions energy: -465.917 where: short stacking energy: -200.507 Base-Backbone interact. energy: -0.942 local terms energy: -203.206306 where: bonds (distance) C4'-P energy: -37.067 bonds (distance) P-C4' energy: -40.067 flat angles C4'-P-C4' energy: -41.646 flat angles P-C4'-P energy: -28.922 tors. eta vs tors. theta energy: -55.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -651.004620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.004620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.004620 (E_RNA) where: Base-Base interactions energy: -447.173 where: short stacking energy: -193.822 Base-Backbone interact. energy: 0.296 local terms energy: -204.127121 where: bonds (distance) C4'-P energy: -35.096 bonds (distance) P-C4' energy: -37.584 flat angles C4'-P-C4' energy: -37.648 flat angles P-C4'-P energy: -34.614 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: 9 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -625.782818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.782818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.782818 (E_RNA) where: Base-Base interactions energy: -455.492 where: short stacking energy: -170.242 Base-Backbone interact. energy: -1.387 local terms energy: -168.903820 where: bonds (distance) C4'-P energy: -31.330 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -35.433 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: -43.742 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: 3 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -595.025870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.025870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.025870 (E_RNA) where: Base-Base interactions energy: -410.109 where: short stacking energy: -167.195 Base-Backbone interact. energy: 0.061 local terms energy: -184.978188 where: bonds (distance) C4'-P energy: -35.753 bonds (distance) P-C4' energy: -35.475 flat angles C4'-P-C4' energy: -39.031 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -596.235291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.235291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.235291 (E_RNA) where: Base-Base interactions energy: -414.262 where: short stacking energy: -172.711 Base-Backbone interact. energy: -0.659 local terms energy: -181.314202 where: bonds (distance) C4'-P energy: -34.145 bonds (distance) P-C4' energy: -37.259 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -49.499 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: 7, replica: 2 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -496.007514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.007514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.007514 (E_RNA) where: Base-Base interactions energy: -348.605 where: short stacking energy: -150.051 Base-Backbone interact. energy: -1.787 local terms energy: -145.616142 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -40.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -512.493994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.493994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.493994 (E_RNA) where: Base-Base interactions energy: -361.749 where: short stacking energy: -160.602 Base-Backbone interact. energy: -0.541 local terms energy: -150.204361 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -36.810 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -33.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -412.447435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.447435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.447435 (E_RNA) where: Base-Base interactions energy: -270.233 where: short stacking energy: -124.373 Base-Backbone interact. energy: 0.374 local terms energy: -142.587954 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -35.404 flat angles C4'-P-C4' energy: -37.358 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -21.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -302.361106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.361106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.361106 (E_RNA) where: Base-Base interactions energy: -173.455 where: short stacking energy: -92.360 Base-Backbone interact. energy: -0.086 local terms energy: -128.820163 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -36.368 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -17.976 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: 10 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -697.750061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.750061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.750061 (E_RNA) where: Base-Base interactions energy: -479.494 where: short stacking energy: -208.544 Base-Backbone interact. energy: -3.165 local terms energy: -215.091303 where: bonds (distance) C4'-P energy: -37.817 bonds (distance) P-C4' energy: -33.132 flat angles C4'-P-C4' energy: -47.362 flat angles P-C4'-P energy: -36.171 tors. eta vs tors. theta energy: -60.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -683.862052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.862052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.862052 (E_RNA) where: Base-Base interactions energy: -476.333 where: short stacking energy: -203.490 Base-Backbone interact. energy: -0.346 local terms energy: -207.182717 where: bonds (distance) C4'-P energy: -33.078 bonds (distance) P-C4' energy: -42.845 flat angles C4'-P-C4' energy: -43.290 flat angles P-C4'-P energy: -29.741 tors. eta vs tors. theta energy: -58.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -654.941826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.941826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.941826 (E_RNA) where: Base-Base interactions energy: -455.501 where: short stacking energy: -188.848 Base-Backbone interact. energy: -1.190 local terms energy: -198.250428 where: bonds (distance) C4'-P energy: -36.722 bonds (distance) P-C4' energy: -39.503 flat angles C4'-P-C4' energy: -39.480 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -56.188 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: 4, replica: 3 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -635.139940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.139940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.139940 (E_RNA) where: Base-Base interactions energy: -450.554 where: short stacking energy: -180.902 Base-Backbone interact. energy: -0.707 local terms energy: -183.879887 where: bonds (distance) C4'-P energy: -32.987 bonds (distance) P-C4' energy: -37.686 flat angles C4'-P-C4' energy: -40.182 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -47.561 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: 9 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -624.821994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.821994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.821994 (E_RNA) where: Base-Base interactions energy: -441.926 where: short stacking energy: -192.575 Base-Backbone interact. energy: -0.330 local terms energy: -182.565386 where: bonds (distance) C4'-P energy: -37.126 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -41.385 flat angles P-C4'-P energy: -27.996 tors. eta vs tors. theta energy: -47.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -578.959048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.959048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.959048 (E_RNA) where: Base-Base interactions energy: -402.919 where: short stacking energy: -163.536 Base-Backbone interact. energy: -0.325 local terms energy: -175.714988 where: bonds (distance) C4'-P energy: -33.624 bonds (distance) P-C4' energy: -39.134 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -50.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -459.673890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.673890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.673890 (E_RNA) where: Base-Base interactions energy: -294.782 where: short stacking energy: -135.014 Base-Backbone interact. energy: -1.078 local terms energy: -163.813118 where: bonds (distance) C4'-P energy: -33.991 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -41.904 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -32.820 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: 8 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -544.123502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.123502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.123502 (E_RNA) where: Base-Base interactions energy: -384.823 where: short stacking energy: -163.561 Base-Backbone interact. energy: -0.784 local terms energy: -158.516198 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -40.097 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -41.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -422.471618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.471618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.471618 (E_RNA) where: Base-Base interactions energy: -285.535 where: short stacking energy: -128.770 Base-Backbone interact. energy: -0.519 local terms energy: -136.417957 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -21.200 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: 10, replica: 5 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -324.268014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.268014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.268014 (E_RNA) where: Base-Base interactions energy: -196.576 where: short stacking energy: -110.250 Base-Backbone interact. energy: -0.231 local terms energy: -127.460905 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -35.832 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -11.627 tors. eta vs tors. theta energy: -24.555 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: 232 Temperature: 0.900000 Total energy: -694.145088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.145088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.145088 (E_RNA) where: Base-Base interactions energy: -483.633 where: short stacking energy: -205.673 Base-Backbone interact. energy: -1.723 local terms energy: -208.789294 where: bonds (distance) C4'-P energy: -38.135 bonds (distance) P-C4' energy: -39.496 flat angles C4'-P-C4' energy: -39.662 flat angles P-C4'-P energy: -32.681 tors. eta vs tors. theta energy: -58.814 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: 6 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -671.402320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.402320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.402320 (E_RNA) where: Base-Base interactions energy: -454.886 where: short stacking energy: -192.509 Base-Backbone interact. energy: -0.622 local terms energy: -215.893754 where: bonds (distance) C4'-P energy: -41.271 bonds (distance) P-C4' energy: -42.860 flat angles C4'-P-C4' energy: -44.674 flat angles P-C4'-P energy: -32.637 tors. eta vs tors. theta energy: -54.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -650.877047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.877047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.877047 (E_RNA) where: Base-Base interactions energy: -458.963 where: short stacking energy: -193.445 Base-Backbone interact. energy: -0.712 local terms energy: -191.202325 where: bonds (distance) C4'-P energy: -38.078 bonds (distance) P-C4' energy: -37.902 flat angles C4'-P-C4' energy: -40.093 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -663.435602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.435602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.435602 (E_RNA) where: Base-Base interactions energy: -458.603 where: short stacking energy: -196.280 Base-Backbone interact. energy: -0.467 local terms energy: -204.366456 where: bonds (distance) C4'-P energy: -35.021 bonds (distance) P-C4' energy: -40.792 flat angles C4'-P-C4' energy: -38.973 flat angles P-C4'-P energy: -29.548 tors. eta vs tors. theta energy: -60.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -637.389650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.389650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.389650 (E_RNA) where: Base-Base interactions energy: -449.428 where: short stacking energy: -181.535 Base-Backbone interact. energy: 2.195 local terms energy: -190.156807 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -43.308 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -58.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -537.010713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.010713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.010713 (E_RNA) where: Base-Base interactions energy: -375.862 where: short stacking energy: -176.387 Base-Backbone interact. energy: 0.340 local terms energy: -161.489085 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -37.557 flat angles C4'-P-C4' energy: -38.496 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -592.564703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.564703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.564703 (E_RNA) where: Base-Base interactions energy: -417.475 where: short stacking energy: -168.662 Base-Backbone interact. energy: -0.197 local terms energy: -174.892797 where: bonds (distance) C4'-P energy: -36.049 bonds (distance) P-C4' energy: -42.141 flat angles C4'-P-C4' energy: -37.673 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -33.876 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: 8, replica: 2 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -491.465757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.465757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.465757 (E_RNA) where: Base-Base interactions energy: -334.758 where: short stacking energy: -143.133 Base-Backbone interact. energy: -0.479 local terms energy: -156.229553 where: bonds (distance) C4'-P energy: -28.427 bonds (distance) P-C4' energy: -33.933 flat angles C4'-P-C4' energy: -36.329 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -39.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -444.622249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.622249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.622249 (E_RNA) where: Base-Base interactions energy: -288.329 where: short stacking energy: -122.375 Base-Backbone interact. energy: -0.481 local terms energy: -155.812281 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -36.749 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -30.375 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: 5 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -293.370651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.370651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.370651 (E_RNA) where: Base-Base interactions energy: -173.472 where: short stacking energy: -84.849 Base-Backbone interact. energy: 2.584 local terms energy: -122.481935 where: bonds (distance) C4'-P energy: -34.097 bonds (distance) P-C4' energy: -43.797 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: 1.416 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: 1, replica: 10 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -692.256361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.256361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.256361 (E_RNA) where: Base-Base interactions energy: -483.974 where: short stacking energy: -209.334 Base-Backbone interact. energy: -0.517 local terms energy: -207.765542 where: bonds (distance) C4'-P energy: -35.115 bonds (distance) P-C4' energy: -40.080 flat angles C4'-P-C4' energy: -43.523 flat angles P-C4'-P energy: -28.743 tors. eta vs tors. theta energy: -60.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -682.022070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.022070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.022070 (E_RNA) where: Base-Base interactions energy: -465.726 where: short stacking energy: -194.829 Base-Backbone interact. energy: -1.077 local terms energy: -215.218940 where: bonds (distance) C4'-P energy: -39.462 bonds (distance) P-C4' energy: -44.087 flat angles C4'-P-C4' energy: -44.463 flat angles P-C4'-P energy: -30.049 tors. eta vs tors. theta energy: -57.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -647.452568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.452568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.452568 (E_RNA) where: Base-Base interactions energy: -445.773 where: short stacking energy: -183.642 Base-Backbone interact. energy: -1.619 local terms energy: -200.060231 where: bonds (distance) C4'-P energy: -34.938 bonds (distance) P-C4' energy: -39.330 flat angles C4'-P-C4' energy: -44.898 flat angles P-C4'-P energy: -28.973 tors. eta vs tors. theta energy: -51.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -690.404141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.404141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.404141 (E_RNA) where: Base-Base interactions energy: -489.965 where: short stacking energy: -196.960 Base-Backbone interact. energy: -0.031 local terms energy: -200.409007 where: bonds (distance) C4'-P energy: -32.629 bonds (distance) P-C4' energy: -41.113 flat angles C4'-P-C4' energy: -42.031 flat angles P-C4'-P energy: -27.768 tors. eta vs tors. theta energy: -56.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -629.138154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.138154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.138154 (E_RNA) where: Base-Base interactions energy: -435.238 where: short stacking energy: -182.277 Base-Backbone interact. energy: -1.029 local terms energy: -192.870741 where: bonds (distance) C4'-P energy: -33.108 bonds (distance) P-C4' energy: -39.955 flat angles C4'-P-C4' energy: -41.075 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -51.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -600.054085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.054085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.054085 (E_RNA) where: Base-Base interactions energy: -422.333 where: short stacking energy: -169.022 Base-Backbone interact. energy: -0.138 local terms energy: -177.582916 where: bonds (distance) C4'-P energy: -35.247 bonds (distance) P-C4' energy: -37.489 flat angles C4'-P-C4' energy: -40.389 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -43.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -510.701241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.701241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.701241 (E_RNA) where: Base-Base interactions energy: -356.017 where: short stacking energy: -156.482 Base-Backbone interact. energy: -0.177 local terms energy: -154.507954 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -29.038 tors. eta vs tors. theta energy: -37.578 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: 2 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -497.128309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.128309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.128309 (E_RNA) where: Base-Base interactions energy: -335.046 where: short stacking energy: -156.485 Base-Backbone interact. energy: -0.817 local terms energy: -161.264733 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -37.585 flat angles C4'-P-C4' energy: -25.484 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -41.875 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: 1 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -424.048119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.048119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.048119 (E_RNA) where: Base-Base interactions energy: -292.843 where: short stacking energy: -127.362 Base-Backbone interact. energy: 1.071 local terms energy: -132.276175 where: bonds (distance) C4'-P energy: -30.828 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -26.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -313.247408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.247408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.247408 (E_RNA) where: Base-Base interactions energy: -184.428 where: short stacking energy: -85.141 Base-Backbone interact. energy: -1.566 local terms energy: -127.253360 where: bonds (distance) C4'-P energy: -35.059 bonds (distance) P-C4' energy: -35.892 flat angles C4'-P-C4' energy: -35.811 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -6.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -699.188073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.188073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.188073 (E_RNA) where: Base-Base interactions energy: -480.444 where: short stacking energy: -216.766 Base-Backbone interact. energy: 0.975 local terms energy: -219.719047 where: bonds (distance) C4'-P energy: -44.810 bonds (distance) P-C4' energy: -41.482 flat angles C4'-P-C4' energy: -43.612 flat angles P-C4'-P energy: -28.460 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: 2, replica: 10 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -665.087568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.087568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.087568 (E_RNA) where: Base-Base interactions energy: -455.541 where: short stacking energy: -201.500 Base-Backbone interact. energy: -0.715 local terms energy: -208.831512 where: bonds (distance) C4'-P energy: -31.697 bonds (distance) P-C4' energy: -38.127 flat angles C4'-P-C4' energy: -49.293 flat angles P-C4'-P energy: -35.060 tors. eta vs tors. theta energy: -54.655 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: 7 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -681.179973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.179973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.179973 (E_RNA) where: Base-Base interactions energy: -473.885 where: short stacking energy: -208.548 Base-Backbone interact. energy: -0.388 local terms energy: -206.906898 where: bonds (distance) C4'-P energy: -29.859 bonds (distance) P-C4' energy: -34.696 flat angles C4'-P-C4' energy: -43.966 flat angles P-C4'-P energy: -37.911 tors. eta vs tors. theta energy: -60.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -645.803133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.803133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.803133 (E_RNA) where: Base-Base interactions energy: -443.765 where: short stacking energy: -180.405 Base-Backbone interact. energy: -1.428 local terms energy: -200.610157 where: bonds (distance) C4'-P energy: -44.252 bonds (distance) P-C4' energy: -35.721 flat angles C4'-P-C4' energy: -41.617 flat angles P-C4'-P energy: -29.665 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -630.223461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.223461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.223461 (E_RNA) where: Base-Base interactions energy: -434.927 where: short stacking energy: -186.456 Base-Backbone interact. energy: -0.055 local terms energy: -195.241338 where: bonds (distance) C4'-P energy: -42.873 bonds (distance) P-C4' energy: -37.934 flat angles C4'-P-C4' energy: -35.609 flat angles P-C4'-P energy: -31.577 tors. eta vs tors. theta energy: -47.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -587.532548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.532548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.532548 (E_RNA) where: Base-Base interactions energy: -406.401 where: short stacking energy: -161.820 Base-Backbone interact. energy: -1.597 local terms energy: -179.534732 where: bonds (distance) C4'-P energy: -30.604 bonds (distance) P-C4' energy: -35.755 flat angles C4'-P-C4' energy: -35.132 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -50.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -529.257120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.257120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.257120 (E_RNA) where: Base-Base interactions energy: -341.706 where: short stacking energy: -147.885 Base-Backbone interact. energy: 0.302 local terms energy: -187.853646 where: bonds (distance) C4'-P energy: -38.753 bonds (distance) P-C4' energy: -38.666 flat angles C4'-P-C4' energy: -37.797 flat angles P-C4'-P energy: -28.372 tors. eta vs tors. theta energy: -44.265 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: 4 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -495.395751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.395751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.395751 (E_RNA) where: Base-Base interactions energy: -341.014 where: short stacking energy: -141.928 Base-Backbone interact. energy: -0.686 local terms energy: -153.695549 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -41.994 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -37.410 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: 1 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -461.319664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.319664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.319664 (E_RNA) where: Base-Base interactions energy: -325.436 where: short stacking energy: -113.822 Base-Backbone interact. energy: -0.023 local terms energy: -135.860404 where: bonds (distance) C4'-P energy: -27.156 bonds (distance) P-C4' energy: -37.892 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -11.799 tors. eta vs tors. theta energy: -32.084 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: 5 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -299.219257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.219257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.219257 (E_RNA) where: Base-Base interactions energy: -170.322 where: short stacking energy: -97.613 Base-Backbone interact. energy: -0.437 local terms energy: -128.460280 where: bonds (distance) C4'-P energy: -32.852 bonds (distance) P-C4' energy: -39.243 flat angles C4'-P-C4' energy: -18.184 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -14.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -681.717113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.717113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.717113 (E_RNA) where: Base-Base interactions energy: -474.362 where: short stacking energy: -201.529 Base-Backbone interact. energy: 0.377 local terms energy: -207.732430 where: bonds (distance) C4'-P energy: -33.710 bonds (distance) P-C4' energy: -43.395 flat angles C4'-P-C4' energy: -46.802 flat angles P-C4'-P energy: -28.506 tors. eta vs tors. theta energy: -55.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -677.158712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.158712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.158712 (E_RNA) where: Base-Base interactions energy: -469.139 where: short stacking energy: -199.629 Base-Backbone interact. energy: 0.056 local terms energy: -208.075794 where: bonds (distance) C4'-P energy: -36.629 bonds (distance) P-C4' energy: -36.961 flat angles C4'-P-C4' energy: -43.853 flat angles P-C4'-P energy: -31.352 tors. eta vs tors. theta energy: -59.282 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: 235 Temperature: 1.000000 Total energy: -645.163833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.163833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.163833 (E_RNA) where: Base-Base interactions energy: -450.721 where: short stacking energy: -186.433 Base-Backbone interact. energy: -0.314 local terms energy: -194.128893 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -34.948 flat angles C4'-P-C4' energy: -43.837 flat angles P-C4'-P energy: -30.629 tors. eta vs tors. theta energy: -55.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -613.625121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.625121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.625121 (E_RNA) where: Base-Base interactions energy: -434.354 where: short stacking energy: -168.460 Base-Backbone interact. energy: 0.407 local terms energy: -179.678657 where: bonds (distance) C4'-P energy: -36.537 bonds (distance) P-C4' energy: -41.862 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -40.776 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: 9 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -630.103891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.103891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.103891 (E_RNA) where: Base-Base interactions energy: -461.973 where: short stacking energy: -186.567 Base-Backbone interact. energy: -0.075 local terms energy: -168.055332 where: bonds (distance) C4'-P energy: -32.002 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -50.412 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: 6, replica: 8 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -581.459731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.459731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.459731 (E_RNA) where: Base-Base interactions energy: -411.319 where: short stacking energy: -168.125 Base-Backbone interact. energy: -1.099 local terms energy: -169.041636 where: bonds (distance) C4'-P energy: -33.826 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -38.646 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -48.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -523.516026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.516026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.516026 (E_RNA) where: Base-Base interactions energy: -349.438 where: short stacking energy: -153.757 Base-Backbone interact. energy: -0.095 local terms energy: -173.982654 where: bonds (distance) C4'-P energy: -31.412 bonds (distance) P-C4' energy: -36.029 flat angles C4'-P-C4' energy: -38.108 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -42.213 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: 8, replica: 1 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -492.125380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.125380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.125380 (E_RNA) where: Base-Base interactions energy: -341.139 where: short stacking energy: -135.410 Base-Backbone interact. energy: -0.411 local terms energy: -150.574761 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -39.791 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -29.829 tors. eta vs tors. theta energy: -30.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -473.109801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.109801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.109801 (E_RNA) where: Base-Base interactions energy: -321.099 where: short stacking energy: -133.274 Base-Backbone interact. energy: 0.072 local terms energy: -152.082787 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -37.869 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -30.219 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: 10, replica: 5 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -279.027774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.027774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.027774 (E_RNA) where: Base-Base interactions energy: -157.730 where: short stacking energy: -74.214 Base-Backbone interact. energy: -0.057 local terms energy: -121.240909 where: bonds (distance) C4'-P energy: -35.573 bonds (distance) P-C4' energy: -41.155 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -3.609 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: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -692.811457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.811457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.811457 (E_RNA) where: Base-Base interactions energy: -484.477 where: short stacking energy: -206.965 Base-Backbone interact. energy: -0.062 local terms energy: -208.271963 where: bonds (distance) C4'-P energy: -40.433 bonds (distance) P-C4' energy: -40.261 flat angles C4'-P-C4' energy: -47.908 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -52.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -675.292438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.292438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.292438 (E_RNA) where: Base-Base interactions energy: -480.813 where: short stacking energy: -204.131 Base-Backbone interact. energy: 0.423 local terms energy: -194.903074 where: bonds (distance) C4'-P energy: -41.929 bonds (distance) P-C4' energy: -40.290 flat angles C4'-P-C4' energy: -38.412 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -51.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -638.817923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.817923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.817923 (E_RNA) where: Base-Base interactions energy: -442.556 where: short stacking energy: -179.387 Base-Backbone interact. energy: -1.047 local terms energy: -195.215202 where: bonds (distance) C4'-P energy: -36.572 bonds (distance) P-C4' energy: -32.809 flat angles C4'-P-C4' energy: -47.021 flat angles P-C4'-P energy: -29.637 tors. eta vs tors. theta energy: -49.177 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: 236 Temperature: 1.050000 Total energy: -657.930322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.930322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.930322 (E_RNA) where: Base-Base interactions energy: -453.089 where: short stacking energy: -187.905 Base-Backbone interact. energy: -1.386 local terms energy: -203.455598 where: bonds (distance) C4'-P energy: -35.357 bonds (distance) P-C4' energy: -37.100 flat angles C4'-P-C4' energy: -43.338 flat angles P-C4'-P energy: -29.948 tors. eta vs tors. theta energy: -57.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -657.249091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.249091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.249091 (E_RNA) where: Base-Base interactions energy: -464.390 where: short stacking energy: -194.346 Base-Backbone interact. energy: 1.149 local terms energy: -194.008530 where: bonds (distance) C4'-P energy: -32.615 bonds (distance) P-C4' energy: -36.443 flat angles C4'-P-C4' energy: -35.508 flat angles P-C4'-P energy: -30.016 tors. eta vs tors. theta energy: -59.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -601.498528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.498528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.498528 (E_RNA) where: Base-Base interactions energy: -425.914 where: short stacking energy: -172.005 Base-Backbone interact. energy: -2.055 local terms energy: -173.529686 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -33.046 flat angles C4'-P-C4' energy: -38.597 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -52.129 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: 2 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -518.828922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.828922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.828922 (E_RNA) where: Base-Base interactions energy: -331.041 where: short stacking energy: -155.346 Base-Backbone interact. energy: -0.893 local terms energy: -186.895039 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -36.366 flat angles C4'-P-C4' energy: -40.352 flat angles P-C4'-P energy: -30.380 tors. eta vs tors. theta energy: -52.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -493.136832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.136832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.136832 (E_RNA) where: Base-Base interactions energy: -341.406 where: short stacking energy: -143.311 Base-Backbone interact. energy: 0.138 local terms energy: -151.868989 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -35.097 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -37.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -494.735361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.735361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.735361 (E_RNA) where: Base-Base interactions energy: -336.947 where: short stacking energy: -140.796 Base-Backbone interact. energy: 0.154 local terms energy: -157.942729 where: bonds (distance) C4'-P energy: -32.222 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -39.041 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -33.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -273.389422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.389422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.389422 (E_RNA) where: Base-Base interactions energy: -152.155 where: short stacking energy: -89.581 Base-Backbone interact. energy: 2.381 local terms energy: -123.616302 where: bonds (distance) C4'-P energy: -34.033 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -11.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -710.765950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.765950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.765950 (E_RNA) where: Base-Base interactions energy: -490.150 where: short stacking energy: -209.039 Base-Backbone interact. energy: -1.884 local terms energy: -218.731593 where: bonds (distance) C4'-P energy: -42.812 bonds (distance) P-C4' energy: -39.158 flat angles C4'-P-C4' energy: -46.627 flat angles P-C4'-P energy: -31.945 tors. eta vs tors. theta energy: -58.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -668.423518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.423518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.423518 (E_RNA) where: Base-Base interactions energy: -469.937 where: short stacking energy: -202.828 Base-Backbone interact. energy: -0.618 local terms energy: -197.868852 where: bonds (distance) C4'-P energy: -37.054 bonds (distance) P-C4' energy: -39.108 flat angles C4'-P-C4' energy: -43.141 flat angles P-C4'-P energy: -30.121 tors. eta vs tors. theta energy: -48.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -649.376318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.376318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.376318 (E_RNA) where: Base-Base interactions energy: -458.211 where: short stacking energy: -171.501 Base-Backbone interact. energy: -0.473 local terms energy: -190.691959 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -41.919 flat angles C4'-P-C4' energy: -41.227 flat angles P-C4'-P energy: -31.352 tors. eta vs tors. theta energy: -50.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -679.278163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.278163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.278163 (E_RNA) where: Base-Base interactions energy: -474.543 where: short stacking energy: -204.933 Base-Backbone interact. energy: -1.181 local terms energy: -203.554560 where: bonds (distance) C4'-P energy: -33.695 bonds (distance) P-C4' energy: -35.439 flat angles C4'-P-C4' energy: -43.398 flat angles P-C4'-P energy: -30.738 tors. eta vs tors. theta energy: -60.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -647.058551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.058551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.058551 (E_RNA) where: Base-Base interactions energy: -451.037 where: short stacking energy: -178.020 Base-Backbone interact. energy: -0.600 local terms energy: -195.420687 where: bonds (distance) C4'-P energy: -36.156 bonds (distance) P-C4' energy: -34.137 flat angles C4'-P-C4' energy: -40.692 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -58.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -579.620595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.620595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.620595 (E_RNA) where: Base-Base interactions energy: -416.343 where: short stacking energy: -168.218 Base-Backbone interact. energy: 0.901 local terms energy: -164.178746 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -32.831 flat angles C4'-P-C4' energy: -37.562 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -47.740 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: 2 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -497.436579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.436579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.436579 (E_RNA) where: Base-Base interactions energy: -338.452 where: short stacking energy: -159.259 Base-Backbone interact. energy: -0.215 local terms energy: -158.769652 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -40.279 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -39.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -502.078203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.078203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.078203 (E_RNA) where: Base-Base interactions energy: -349.811 where: short stacking energy: -136.415 Base-Backbone interact. energy: -1.028 local terms energy: -151.238959 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -33.626 flat angles C4'-P-C4' energy: -39.516 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -28.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -439.405891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.405891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.405891 (E_RNA) where: Base-Base interactions energy: -273.564 where: short stacking energy: -131.147 Base-Backbone interact. energy: -1.222 local terms energy: -164.619485 where: bonds (distance) C4'-P energy: -34.366 bonds (distance) P-C4' energy: -34.669 flat angles C4'-P-C4' energy: -38.184 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -36.808 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: 10, replica: 5 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -288.621006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.621006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.621006 (E_RNA) where: Base-Base interactions energy: -166.827 where: short stacking energy: -89.214 Base-Backbone interact. energy: -1.239 local terms energy: -120.555049 where: bonds (distance) C4'-P energy: -33.245 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -21.348 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: 1, replica: 7 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -680.978200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.978200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.978200 (E_RNA) where: Base-Base interactions energy: -485.715 where: short stacking energy: -208.567 Base-Backbone interact. energy: -0.610 local terms energy: -194.653389 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -35.081 flat angles C4'-P-C4' energy: -45.630 flat angles P-C4'-P energy: -33.617 tors. eta vs tors. theta energy: -55.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -686.248643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.248643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.248643 (E_RNA) where: Base-Base interactions energy: -482.589 where: short stacking energy: -200.523 Base-Backbone interact. energy: -0.438 local terms energy: -203.221442 where: bonds (distance) C4'-P energy: -38.852 bonds (distance) P-C4' energy: -37.071 flat angles C4'-P-C4' energy: -43.237 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -58.376 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: 3, replica: 9 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -694.077803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.077803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.077803 (E_RNA) where: Base-Base interactions energy: -490.155 where: short stacking energy: -209.677 Base-Backbone interact. energy: 0.340 local terms energy: -204.262504 where: bonds (distance) C4'-P energy: -39.278 bonds (distance) P-C4' energy: -36.045 flat angles C4'-P-C4' energy: -43.187 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -62.862 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: 3 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -633.333818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.333818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.333818 (E_RNA) where: Base-Base interactions energy: -436.284 where: short stacking energy: -180.896 Base-Backbone interact. energy: 0.183 local terms energy: -197.232250 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -39.415 flat angles C4'-P-C4' energy: -44.635 flat angles P-C4'-P energy: -28.783 tors. eta vs tors. theta energy: -54.133 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: 5, replica: 10 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -616.191939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.191939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.191939 (E_RNA) where: Base-Base interactions energy: -438.518 where: short stacking energy: -180.077 Base-Backbone interact. energy: -0.384 local terms energy: -177.289509 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -42.874 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -54.056 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: 6, replica: 8 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -559.520496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.520496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.520496 (E_RNA) where: Base-Base interactions energy: -401.369 where: short stacking energy: -162.958 Base-Backbone interact. energy: -0.611 local terms energy: -157.540834 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -37.541 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -27.390 tors. eta vs tors. theta energy: -38.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -509.954850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.954850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.954850 (E_RNA) where: Base-Base interactions energy: -357.137 where: short stacking energy: -158.837 Base-Backbone interact. energy: -0.007 local terms energy: -152.810993 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -37.527 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -39.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -492.292381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.292381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.292381 (E_RNA) where: Base-Base interactions energy: -327.098 where: short stacking energy: -147.315 Base-Backbone interact. energy: -0.729 local terms energy: -164.465927 where: bonds (distance) C4'-P energy: -34.550 bonds (distance) P-C4' energy: -41.220 flat angles C4'-P-C4' energy: -36.882 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -32.456 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: 1 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -452.773070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.773070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.773070 (E_RNA) where: Base-Base interactions energy: -300.986 where: short stacking energy: -121.968 Base-Backbone interact. energy: -0.128 local terms energy: -151.659588 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -36.230 flat angles C4'-P-C4' energy: -35.082 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -32.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -329.899050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.899050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.899050 (E_RNA) where: Base-Base interactions energy: -213.526 where: short stacking energy: -84.765 Base-Backbone interact. energy: -0.557 local terms energy: -115.816309 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -34.586 flat angles C4'-P-C4' energy: -19.961 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -8.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -702.527492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.527492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.527492 (E_RNA) where: Base-Base interactions energy: -483.958 where: short stacking energy: -210.537 Base-Backbone interact. energy: -1.821 local terms energy: -216.747766 where: bonds (distance) C4'-P energy: -39.473 bonds (distance) P-C4' energy: -38.934 flat angles C4'-P-C4' energy: -45.682 flat angles P-C4'-P energy: -33.493 tors. eta vs tors. theta energy: -59.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -685.690205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.690205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.690205 (E_RNA) where: Base-Base interactions energy: -473.608 where: short stacking energy: -202.954 Base-Backbone interact. energy: 1.422 local terms energy: -213.504385 where: bonds (distance) C4'-P energy: -37.795 bonds (distance) P-C4' energy: -38.815 flat angles C4'-P-C4' energy: -47.234 flat angles P-C4'-P energy: -33.222 tors. eta vs tors. theta energy: -56.438 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: 6 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -668.155708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.155708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.155708 (E_RNA) where: Base-Base interactions energy: -470.147 where: short stacking energy: -195.843 Base-Backbone interact. energy: -0.333 local terms energy: -197.675570 where: bonds (distance) C4'-P energy: -33.313 bonds (distance) P-C4' energy: -34.422 flat angles C4'-P-C4' energy: -43.389 flat angles P-C4'-P energy: -31.300 tors. eta vs tors. theta energy: -55.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -629.025839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.025839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.025839 (E_RNA) where: Base-Base interactions energy: -441.609 where: short stacking energy: -174.338 Base-Backbone interact. energy: -0.049 local terms energy: -187.368053 where: bonds (distance) C4'-P energy: -40.989 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -40.877 flat angles P-C4'-P energy: -28.990 tors. eta vs tors. theta energy: -46.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -619.417902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.417902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.417902 (E_RNA) where: Base-Base interactions energy: -431.203 where: short stacking energy: -169.341 Base-Backbone interact. energy: -0.097 local terms energy: -188.118125 where: bonds (distance) C4'-P energy: -33.284 bonds (distance) P-C4' energy: -39.741 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -32.515 tors. eta vs tors. theta energy: -53.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -587.214904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.214904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.214904 (E_RNA) where: Base-Base interactions energy: -407.569 where: short stacking energy: -171.997 Base-Backbone interact. energy: -1.200 local terms energy: -178.446208 where: bonds (distance) C4'-P energy: -33.732 bonds (distance) P-C4' energy: -33.335 flat angles C4'-P-C4' energy: -39.748 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -48.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -507.433147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.433147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.433147 (E_RNA) where: Base-Base interactions energy: -352.806 where: short stacking energy: -147.595 Base-Backbone interact. energy: -0.118 local terms energy: -154.509730 where: bonds (distance) C4'-P energy: -30.788 bonds (distance) P-C4' energy: -33.182 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -38.609 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: 8, replica: 1 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -480.368098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.368098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.368098 (E_RNA) where: Base-Base interactions energy: -331.774 where: short stacking energy: -140.815 Base-Backbone interact. energy: -0.752 local terms energy: -147.841459 where: bonds (distance) C4'-P energy: -31.869 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -32.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -479.436023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.436023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.436023 (E_RNA) where: Base-Base interactions energy: -318.705 where: short stacking energy: -146.778 Base-Backbone interact. energy: -0.137 local terms energy: -160.594411 where: bonds (distance) C4'-P energy: -29.209 bonds (distance) P-C4' energy: -32.519 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -45.498 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: 239 Temperature: 1.350000 Total energy: -345.321409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.321409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.321409 (E_RNA) where: Base-Base interactions energy: -224.909 where: short stacking energy: -107.422 Base-Backbone interact. energy: -0.760 local terms energy: -119.651670 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -17.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -704.069220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.069220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.069220 (E_RNA) where: Base-Base interactions energy: -496.282 where: short stacking energy: -208.834 Base-Backbone interact. energy: -0.597 local terms energy: -207.189988 where: bonds (distance) C4'-P energy: -39.280 bonds (distance) P-C4' energy: -38.889 flat angles C4'-P-C4' energy: -44.437 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -57.495 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: 9 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -692.010147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.010147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.010147 (E_RNA) where: Base-Base interactions energy: -484.643 where: short stacking energy: -200.172 Base-Backbone interact. energy: -0.655 local terms energy: -206.712820 where: bonds (distance) C4'-P energy: -38.365 bonds (distance) P-C4' energy: -36.380 flat angles C4'-P-C4' energy: -39.941 flat angles P-C4'-P energy: -31.511 tors. eta vs tors. theta energy: -60.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -653.479267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.479267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.479267 (E_RNA) where: Base-Base interactions energy: -461.949 where: short stacking energy: -174.790 Base-Backbone interact. energy: -0.901 local terms energy: -190.629195 where: bonds (distance) C4'-P energy: -36.284 bonds (distance) P-C4' energy: -42.903 flat angles C4'-P-C4' energy: -40.975 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -46.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -654.302761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.302761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.302761 (E_RNA) where: Base-Base interactions energy: -459.878 where: short stacking energy: -190.926 Base-Backbone interact. energy: -1.325 local terms energy: -193.099543 where: bonds (distance) C4'-P energy: -37.328 bonds (distance) P-C4' energy: -39.414 flat angles C4'-P-C4' energy: -39.130 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -50.297 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: 5, replica: 10 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -623.621738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.621738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.621738 (E_RNA) where: Base-Base interactions energy: -431.025 where: short stacking energy: -179.822 Base-Backbone interact. energy: -0.141 local terms energy: -192.456001 where: bonds (distance) C4'-P energy: -40.663 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -40.079 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -52.797 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: 8 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -579.310192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.310192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.310192 (E_RNA) where: Base-Base interactions energy: -396.232 where: short stacking energy: -159.110 Base-Backbone interact. energy: -0.656 local terms energy: -182.422849 where: bonds (distance) C4'-P energy: -32.932 bonds (distance) P-C4' energy: -35.233 flat angles C4'-P-C4' energy: -40.572 flat angles P-C4'-P energy: -28.418 tors. eta vs tors. theta energy: -45.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -503.769779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.769779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.769779 (E_RNA) where: Base-Base interactions energy: -344.124 where: short stacking energy: -128.188 Base-Backbone interact. energy: -0.468 local terms energy: -159.177224 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -38.551 flat angles C4'-P-C4' energy: -35.358 flat angles P-C4'-P energy: -28.118 tors. eta vs tors. theta energy: -30.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -503.779981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.779981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.779981 (E_RNA) where: Base-Base interactions energy: -344.423 where: short stacking energy: -143.041 Base-Backbone interact. energy: -0.983 local terms energy: -158.373360 where: bonds (distance) C4'-P energy: -31.364 bonds (distance) P-C4' energy: -37.806 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -32.124 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: 9, replica: 2 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -446.088727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.088727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.088727 (E_RNA) where: Base-Base interactions energy: -284.717 where: short stacking energy: -123.010 Base-Backbone interact. energy: 1.883 local terms energy: -163.255099 where: bonds (distance) C4'-P energy: -36.287 bonds (distance) P-C4' energy: -37.634 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -30.763 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: 5 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -290.717185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.717185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.717185 (E_RNA) where: Base-Base interactions energy: -188.314 where: short stacking energy: -80.161 Base-Backbone interact. energy: 1.239 local terms energy: -103.642809 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -21.883 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -13.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -695.339827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.339827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.339827 (E_RNA) where: Base-Base interactions energy: -488.836 where: short stacking energy: -205.794 Base-Backbone interact. energy: 0.830 local terms energy: -207.333449 where: bonds (distance) C4'-P energy: -33.888 bonds (distance) P-C4' energy: -38.871 flat angles C4'-P-C4' energy: -47.407 flat angles P-C4'-P energy: -28.991 tors. eta vs tors. theta energy: -58.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -685.271045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.271045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.271045 (E_RNA) where: Base-Base interactions energy: -475.225 where: short stacking energy: -207.760 Base-Backbone interact. energy: -0.529 local terms energy: -209.516871 where: bonds (distance) C4'-P energy: -31.623 bonds (distance) P-C4' energy: -43.046 flat angles C4'-P-C4' energy: -45.492 flat angles P-C4'-P energy: -31.086 tors. eta vs tors. theta energy: -58.271 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: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -654.887055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.887055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.887055 (E_RNA) where: Base-Base interactions energy: -447.237 where: short stacking energy: -198.192 Base-Backbone interact. energy: -0.425 local terms energy: -207.225471 where: bonds (distance) C4'-P energy: -44.313 bonds (distance) P-C4' energy: -37.873 flat angles C4'-P-C4' energy: -40.275 flat angles P-C4'-P energy: -32.880 tors. eta vs tors. theta energy: -51.884 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: 6 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -645.473407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.473407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.473407 (E_RNA) where: Base-Base interactions energy: -458.385 where: short stacking energy: -194.516 Base-Backbone interact. energy: -0.594 local terms energy: -186.494314 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -38.510 flat angles C4'-P-C4' energy: -39.413 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -57.346 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: 10 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -615.787394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.787394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.787394 (E_RNA) where: Base-Base interactions energy: -429.719 where: short stacking energy: -170.880 Base-Backbone interact. energy: 0.303 local terms energy: -186.371828 where: bonds (distance) C4'-P energy: -39.034 bonds (distance) P-C4' energy: -32.813 flat angles C4'-P-C4' energy: -38.421 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -49.283 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: 6, replica: 8 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -607.809261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.809261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.809261 (E_RNA) where: Base-Base interactions energy: -417.595 where: short stacking energy: -165.965 Base-Backbone interact. energy: -0.669 local terms energy: -189.544785 where: bonds (distance) C4'-P energy: -37.065 bonds (distance) P-C4' energy: -33.075 flat angles C4'-P-C4' energy: -39.939 flat angles P-C4'-P energy: -29.466 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -497.801345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.801345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.801345 (E_RNA) where: Base-Base interactions energy: -336.080 where: short stacking energy: -139.492 Base-Backbone interact. energy: -0.200 local terms energy: -161.521494 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -41.876 flat angles C4'-P-C4' energy: -41.125 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -32.392 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: 4 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -490.805776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.805776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.805776 (E_RNA) where: Base-Base interactions energy: -323.077 where: short stacking energy: -120.779 Base-Backbone interact. energy: -2.983 local terms energy: -164.746637 where: bonds (distance) C4'-P energy: -41.220 bonds (distance) P-C4' energy: -32.407 flat angles C4'-P-C4' energy: -41.325 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -25.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -430.442118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.442118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.442118 (E_RNA) where: Base-Base interactions energy: -272.169 where: short stacking energy: -115.054 Base-Backbone interact. energy: -0.123 local terms energy: -158.149806 where: bonds (distance) C4'-P energy: -37.151 bonds (distance) P-C4' energy: -43.442 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -28.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -335.361106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.361106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.361106 (E_RNA) where: Base-Base interactions energy: -206.228 where: short stacking energy: -102.416 Base-Backbone interact. energy: 1.255 local terms energy: -130.387878 where: bonds (distance) C4'-P energy: -33.873 bonds (distance) P-C4' energy: -33.495 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -22.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -682.426313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.426313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.426313 (E_RNA) where: Base-Base interactions energy: -480.267 where: short stacking energy: -201.608 Base-Backbone interact. energy: -0.524 local terms energy: -201.635409 where: bonds (distance) C4'-P energy: -34.366 bonds (distance) P-C4' energy: -42.223 flat angles C4'-P-C4' energy: -38.776 flat angles P-C4'-P energy: -31.021 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: 2, replica: 9 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -668.654505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.654505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.654505 (E_RNA) where: Base-Base interactions energy: -454.065 where: short stacking energy: -194.111 Base-Backbone interact. energy: -2.569 local terms energy: -212.020185 where: bonds (distance) C4'-P energy: -41.803 bonds (distance) P-C4' energy: -40.992 flat angles C4'-P-C4' energy: -44.974 flat angles P-C4'-P energy: -29.543 tors. eta vs tors. theta energy: -54.708 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: 6 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -670.651468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.651468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.651468 (E_RNA) where: Base-Base interactions energy: -475.665 where: short stacking energy: -203.889 Base-Backbone interact. energy: -0.336 local terms energy: -194.650424 where: bonds (distance) C4'-P energy: -37.688 bonds (distance) P-C4' energy: -38.821 flat angles C4'-P-C4' energy: -40.843 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -51.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -643.760144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.760144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.760144 (E_RNA) where: Base-Base interactions energy: -456.571 where: short stacking energy: -175.613 Base-Backbone interact. energy: -0.337 local terms energy: -186.852231 where: bonds (distance) C4'-P energy: -31.691 bonds (distance) P-C4' energy: -35.007 flat angles C4'-P-C4' energy: -45.144 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -48.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -627.558105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.558105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.558105 (E_RNA) where: Base-Base interactions energy: -432.298 where: short stacking energy: -184.992 Base-Backbone interact. energy: -0.221 local terms energy: -195.038504 where: bonds (distance) C4'-P energy: -33.139 bonds (distance) P-C4' energy: -35.944 flat angles C4'-P-C4' energy: -42.010 flat angles P-C4'-P energy: -29.542 tors. eta vs tors. theta energy: -54.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -584.805112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.805112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.805112 (E_RNA) where: Base-Base interactions energy: -404.676 where: short stacking energy: -168.280 Base-Backbone interact. energy: -0.639 local terms energy: -179.490346 where: bonds (distance) C4'-P energy: -39.092 bonds (distance) P-C4' energy: -43.064 flat angles C4'-P-C4' energy: -39.591 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -42.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -532.124866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.124866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.124866 (E_RNA) where: Base-Base interactions energy: -365.456 where: short stacking energy: -141.692 Base-Backbone interact. energy: -1.169 local terms energy: -165.499516 where: bonds (distance) C4'-P energy: -36.142 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -41.456 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -34.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -504.251865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.251865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.251865 (E_RNA) where: Base-Base interactions energy: -340.859 where: short stacking energy: -157.801 Base-Backbone interact. energy: -1.137 local terms energy: -162.255806 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -34.668 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -43.409 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: 9, replica: 2 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -444.777270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.777270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.777270 (E_RNA) where: Base-Base interactions energy: -281.151 where: short stacking energy: -131.249 Base-Backbone interact. energy: 1.301 local terms energy: -164.926666 where: bonds (distance) C4'-P energy: -36.971 bonds (distance) P-C4' energy: -34.253 flat angles C4'-P-C4' energy: -36.296 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -31.866 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: 10, replica: 5 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -331.791794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.791794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.791794 (E_RNA) where: Base-Base interactions energy: -231.721 where: short stacking energy: -109.088 Base-Backbone interact. energy: -0.132 local terms energy: -99.939167 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -38.917 flat angles C4'-P-C4' energy: -13.474 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -13.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -686.491211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.491211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.491211 (E_RNA) where: Base-Base interactions energy: -484.297 where: short stacking energy: -210.360 Base-Backbone interact. energy: 1.006 local terms energy: -203.199855 where: bonds (distance) C4'-P energy: -33.305 bonds (distance) P-C4' energy: -40.990 flat angles C4'-P-C4' energy: -43.382 flat angles P-C4'-P energy: -31.259 tors. eta vs tors. theta energy: -54.263 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: 9 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -692.424598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.424598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.424598 (E_RNA) where: Base-Base interactions energy: -486.116 where: short stacking energy: -200.618 Base-Backbone interact. energy: -2.239 local terms energy: -204.069486 where: bonds (distance) C4'-P energy: -39.009 bonds (distance) P-C4' energy: -40.323 flat angles C4'-P-C4' energy: -43.274 flat angles P-C4'-P energy: -28.028 tors. eta vs tors. theta energy: -53.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -652.901406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.901406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.901406 (E_RNA) where: Base-Base interactions energy: -461.239 where: short stacking energy: -194.161 Base-Backbone interact. energy: -0.459 local terms energy: -191.203003 where: bonds (distance) C4'-P energy: -31.608 bonds (distance) P-C4' energy: -46.895 flat angles C4'-P-C4' energy: -44.547 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -51.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -650.120875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.120875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.120875 (E_RNA) where: Base-Base interactions energy: -459.766 where: short stacking energy: -199.317 Base-Backbone interact. energy: -1.514 local terms energy: -188.840723 where: bonds (distance) C4'-P energy: -31.475 bonds (distance) P-C4' energy: -32.660 flat angles C4'-P-C4' energy: -40.158 flat angles P-C4'-P energy: -29.709 tors. eta vs tors. theta energy: -54.839 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: 5, replica: 3 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -633.938875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.938875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.938875 (E_RNA) where: Base-Base interactions energy: -442.046 where: short stacking energy: -171.349 Base-Backbone interact. energy: 1.177 local terms energy: -193.069854 where: bonds (distance) C4'-P energy: -39.630 bonds (distance) P-C4' energy: -40.427 flat angles C4'-P-C4' energy: -36.619 flat angles P-C4'-P energy: -28.218 tors. eta vs tors. theta energy: -48.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -598.047057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.047057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.047057 (E_RNA) where: Base-Base interactions energy: -424.314 where: short stacking energy: -180.826 Base-Backbone interact. energy: -0.149 local terms energy: -173.583630 where: bonds (distance) C4'-P energy: -30.315 bonds (distance) P-C4' energy: -36.002 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -48.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -536.068483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.068483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.068483 (E_RNA) where: Base-Base interactions energy: -373.165 where: short stacking energy: -137.641 Base-Backbone interact. energy: -1.582 local terms energy: -161.321796 where: bonds (distance) C4'-P energy: -29.652 bonds (distance) P-C4' energy: -38.113 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -34.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -493.025838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.025838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.025838 (E_RNA) where: Base-Base interactions energy: -331.410 where: short stacking energy: -142.090 Base-Backbone interact. energy: -1.520 local terms energy: -160.096073 where: bonds (distance) C4'-P energy: -31.064 bonds (distance) P-C4' energy: -35.348 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -42.810 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: 2 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -435.320448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.320448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.320448 (E_RNA) where: Base-Base interactions energy: -290.931 where: short stacking energy: -128.046 Base-Backbone interact. energy: 2.753 local terms energy: -147.142636 where: bonds (distance) C4'-P energy: -31.037 bonds (distance) P-C4' energy: -38.643 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -30.824 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: 5 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -361.506356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.506356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.506356 (E_RNA) where: Base-Base interactions energy: -243.044 where: short stacking energy: -113.283 Base-Backbone interact. energy: 0.370 local terms energy: -118.831831 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -36.890 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: -15.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -699.536687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.536687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.536687 (E_RNA) where: Base-Base interactions energy: -497.419 where: short stacking energy: -206.442 Base-Backbone interact. energy: -0.325 local terms energy: -201.792311 where: bonds (distance) C4'-P energy: -35.738 bonds (distance) P-C4' energy: -35.729 flat angles C4'-P-C4' energy: -39.333 flat angles P-C4'-P energy: -32.917 tors. eta vs tors. theta energy: -58.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -680.578806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.578806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.578806 (E_RNA) where: Base-Base interactions energy: -473.741 where: short stacking energy: -193.940 Base-Backbone interact. energy: -0.890 local terms energy: -205.947120 where: bonds (distance) C4'-P energy: -36.621 bonds (distance) P-C4' energy: -41.261 flat angles C4'-P-C4' energy: -40.153 flat angles P-C4'-P energy: -29.315 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: 3, replica: 6 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -660.473069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.473069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.473069 (E_RNA) where: Base-Base interactions energy: -461.749 where: short stacking energy: -196.402 Base-Backbone interact. energy: -0.835 local terms energy: -197.889201 where: bonds (distance) C4'-P energy: -38.605 bonds (distance) P-C4' energy: -34.816 flat angles C4'-P-C4' energy: -43.163 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -55.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -625.437125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.437125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.437125 (E_RNA) where: Base-Base interactions energy: -444.048 where: short stacking energy: -184.607 Base-Backbone interact. energy: -0.100 local terms energy: -181.289341 where: bonds (distance) C4'-P energy: -34.932 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -36.035 flat angles P-C4'-P energy: -31.199 tors. eta vs tors. theta energy: -48.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -636.343608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.343608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.343608 (E_RNA) where: Base-Base interactions energy: -444.892 where: short stacking energy: -176.531 Base-Backbone interact. energy: -0.448 local terms energy: -191.004144 where: bonds (distance) C4'-P energy: -37.026 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -46.126 flat angles P-C4'-P energy: -31.719 tors. eta vs tors. theta energy: -48.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -603.153000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.153000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.153000 (E_RNA) where: Base-Base interactions energy: -419.997 where: short stacking energy: -178.728 Base-Backbone interact. energy: -1.243 local terms energy: -181.912965 where: bonds (distance) C4'-P energy: -36.760 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -29.039 tors. eta vs tors. theta energy: -53.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -521.514247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.514247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.514247 (E_RNA) where: Base-Base interactions energy: -356.088 where: short stacking energy: -161.868 Base-Backbone interact. energy: -0.684 local terms energy: -164.742652 where: bonds (distance) C4'-P energy: -34.700 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -42.248 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: 4 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -513.027315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.027315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.027315 (E_RNA) where: Base-Base interactions energy: -365.774 where: short stacking energy: -149.679 Base-Backbone interact. energy: -0.578 local terms energy: -146.674605 where: bonds (distance) C4'-P energy: -31.444 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -37.192 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -25.175 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: 5 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -381.395313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.395313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.395313 (E_RNA) where: Base-Base interactions energy: -246.227 where: short stacking energy: -96.460 Base-Backbone interact. energy: -0.779 local terms energy: -134.390238 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -34.300 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -28.894 tors. eta vs tors. theta energy: -21.856 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: 2 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -414.345792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.345792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.345792 (E_RNA) where: Base-Base interactions energy: -270.834 where: short stacking energy: -122.764 Base-Backbone interact. energy: -0.859 local terms energy: -142.652023 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -26.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -691.405825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.405825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.405825 (E_RNA) where: Base-Base interactions energy: -478.338 where: short stacking energy: -196.929 Base-Backbone interact. energy: -0.040 local terms energy: -213.028116 where: bonds (distance) C4'-P energy: -40.690 bonds (distance) P-C4' energy: -41.879 flat angles C4'-P-C4' energy: -44.635 flat angles P-C4'-P energy: -28.095 tors. eta vs tors. theta energy: -57.729 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: 6 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -680.244888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.244888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.244888 (E_RNA) where: Base-Base interactions energy: -465.929 where: short stacking energy: -202.267 Base-Backbone interact. energy: -0.438 local terms energy: -213.878276 where: bonds (distance) C4'-P energy: -42.144 bonds (distance) P-C4' energy: -39.254 flat angles C4'-P-C4' energy: -44.450 flat angles P-C4'-P energy: -36.150 tors. eta vs tors. theta energy: -51.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -672.381035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.381035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.381035 (E_RNA) where: Base-Base interactions energy: -474.242 where: short stacking energy: -195.098 Base-Backbone interact. energy: -0.526 local terms energy: -197.612886 where: bonds (distance) C4'-P energy: -32.136 bonds (distance) P-C4' energy: -33.065 flat angles C4'-P-C4' energy: -44.469 flat angles P-C4'-P energy: -30.433 tors. eta vs tors. theta energy: -57.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -646.117584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.117584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.117584 (E_RNA) where: Base-Base interactions energy: -455.273 where: short stacking energy: -184.230 Base-Backbone interact. energy: -2.596 local terms energy: -188.248544 where: bonds (distance) C4'-P energy: -35.453 bonds (distance) P-C4' energy: -32.499 flat angles C4'-P-C4' energy: -40.770 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -53.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -631.976589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.976589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.976589 (E_RNA) where: Base-Base interactions energy: -432.775 where: short stacking energy: -181.782 Base-Backbone interact. energy: -1.062 local terms energy: -198.139946 where: bonds (distance) C4'-P energy: -38.270 bonds (distance) P-C4' energy: -33.149 flat angles C4'-P-C4' energy: -41.091 flat angles P-C4'-P energy: -29.106 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: 6, replica: 10 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -605.136193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.136193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.136193 (E_RNA) where: Base-Base interactions energy: -424.784 where: short stacking energy: -174.093 Base-Backbone interact. energy: -0.223 local terms energy: -180.129102 where: bonds (distance) C4'-P energy: -31.676 bonds (distance) P-C4' energy: -34.125 flat angles C4'-P-C4' energy: -40.394 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -47.699 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: 1 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -501.441969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.441969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.441969 (E_RNA) where: Base-Base interactions energy: -340.399 where: short stacking energy: -134.675 Base-Backbone interact. energy: -0.649 local terms energy: -160.393767 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -36.466 flat angles C4'-P-C4' energy: -33.899 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -40.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -502.909872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.909872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.909872 (E_RNA) where: Base-Base interactions energy: -351.183 where: short stacking energy: -139.839 Base-Backbone interact. energy: 1.987 local terms energy: -153.713860 where: bonds (distance) C4'-P energy: -31.848 bonds (distance) P-C4' energy: -37.115 flat angles C4'-P-C4' energy: -36.241 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -29.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -373.729980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.729980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.729980 (E_RNA) where: Base-Base interactions energy: -229.484 where: short stacking energy: -113.507 Base-Backbone interact. energy: -1.032 local terms energy: -143.213963 where: bonds (distance) C4'-P energy: -40.442 bonds (distance) P-C4' energy: -37.331 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -12.873 tors. eta vs tors. theta energy: -23.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -358.311072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.311072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.311072 (E_RNA) where: Base-Base interactions energy: -212.266 where: short stacking energy: -101.839 Base-Backbone interact. energy: -0.591 local terms energy: -145.453963 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -40.395 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -23.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -702.925340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.925340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.925340 (E_RNA) where: Base-Base interactions energy: -481.266 where: short stacking energy: -209.151 Base-Backbone interact. energy: -2.975 local terms energy: -218.684389 where: bonds (distance) C4'-P energy: -38.833 bonds (distance) P-C4' energy: -45.003 flat angles C4'-P-C4' energy: -44.544 flat angles P-C4'-P energy: -28.542 tors. eta vs tors. theta energy: -61.763 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: 6 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -670.712805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.712805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.712805 (E_RNA) where: Base-Base interactions energy: -462.970 where: short stacking energy: -195.108 Base-Backbone interact. energy: -1.456 local terms energy: -206.286212 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -41.449 flat angles C4'-P-C4' energy: -42.777 flat angles P-C4'-P energy: -33.700 tors. eta vs tors. theta energy: -58.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -659.864443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.864443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.864443 (E_RNA) where: Base-Base interactions energy: -461.572 where: short stacking energy: -187.048 Base-Backbone interact. energy: -0.121 local terms energy: -198.170897 where: bonds (distance) C4'-P energy: -30.779 bonds (distance) P-C4' energy: -42.904 flat angles C4'-P-C4' energy: -44.657 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -55.059 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: 246 Temperature: 1.050000 Total energy: -654.112197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.112197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.112197 (E_RNA) where: Base-Base interactions energy: -458.971 where: short stacking energy: -194.183 Base-Backbone interact. energy: -0.531 local terms energy: -194.610241 where: bonds (distance) C4'-P energy: -33.117 bonds (distance) P-C4' energy: -33.805 flat angles C4'-P-C4' energy: -39.472 flat angles P-C4'-P energy: -32.844 tors. eta vs tors. theta energy: -55.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -611.119956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.119956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.119956 (E_RNA) where: Base-Base interactions energy: -430.746 where: short stacking energy: -173.255 Base-Backbone interact. energy: 0.217 local terms energy: -180.590194 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -41.874 flat angles P-C4'-P energy: -28.438 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -609.342578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.342578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.342578 (E_RNA) where: Base-Base interactions energy: -420.428 where: short stacking energy: -180.210 Base-Backbone interact. energy: 0.171 local terms energy: -189.085733 where: bonds (distance) C4'-P energy: -35.795 bonds (distance) P-C4' energy: -33.808 flat angles C4'-P-C4' energy: -42.782 flat angles P-C4'-P energy: -30.018 tors. eta vs tors. theta energy: -46.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -540.699357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.699357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.699357 (E_RNA) where: Base-Base interactions energy: -359.781 where: short stacking energy: -146.793 Base-Backbone interact. energy: 0.380 local terms energy: -181.298672 where: bonds (distance) C4'-P energy: -37.536 bonds (distance) P-C4' energy: -42.549 flat angles C4'-P-C4' energy: -35.804 flat angles P-C4'-P energy: -31.749 tors. eta vs tors. theta energy: -33.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -442.848752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.848752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.848752 (E_RNA) where: Base-Base interactions energy: -302.026 where: short stacking energy: -127.918 Base-Backbone interact. energy: -0.285 local terms energy: -140.537331 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -28.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -400.102175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.102175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.102175 (E_RNA) where: Base-Base interactions energy: -245.265 where: short stacking energy: -114.769 Base-Backbone interact. energy: -0.814 local terms energy: -154.023869 where: bonds (distance) C4'-P energy: -39.256 bonds (distance) P-C4' energy: -33.853 flat angles C4'-P-C4' energy: -37.127 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -19.622 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: 10, replica: 5 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -384.548222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.548222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.548222 (E_RNA) where: Base-Base interactions energy: -244.310 where: short stacking energy: -117.334 Base-Backbone interact. energy: 3.374 local terms energy: -143.612372 where: bonds (distance) C4'-P energy: -38.114 bonds (distance) P-C4' energy: -34.990 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -25.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -706.372584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.372584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.372584 (E_RNA) where: Base-Base interactions energy: -487.468 where: short stacking energy: -199.087 Base-Backbone interact. energy: -2.024 local terms energy: -216.880904 where: bonds (distance) C4'-P energy: -40.967 bonds (distance) P-C4' energy: -40.430 flat angles C4'-P-C4' energy: -45.679 flat angles P-C4'-P energy: -30.258 tors. eta vs tors. theta energy: -59.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -691.461174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.461174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.461174 (E_RNA) where: Base-Base interactions energy: -481.911 where: short stacking energy: -206.695 Base-Backbone interact. energy: -0.012 local terms energy: -209.538560 where: bonds (distance) C4'-P energy: -35.217 bonds (distance) P-C4' energy: -41.809 flat angles C4'-P-C4' energy: -47.402 flat angles P-C4'-P energy: -29.078 tors. eta vs tors. theta energy: -56.031 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: 6 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -666.902327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.902327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.902327 (E_RNA) where: Base-Base interactions energy: -454.654 where: short stacking energy: -189.685 Base-Backbone interact. energy: -0.277 local terms energy: -211.971059 where: bonds (distance) C4'-P energy: -44.110 bonds (distance) P-C4' energy: -41.227 flat angles C4'-P-C4' energy: -39.101 flat angles P-C4'-P energy: -35.731 tors. eta vs tors. theta energy: -51.803 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: 3 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -655.061042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.061042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.061042 (E_RNA) where: Base-Base interactions energy: -463.723 where: short stacking energy: -201.909 Base-Backbone interact. energy: -0.586 local terms energy: -190.752080 where: bonds (distance) C4'-P energy: -31.039 bonds (distance) P-C4' energy: -37.686 flat angles C4'-P-C4' energy: -44.216 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -53.445 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: 5, replica: 10 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -615.433564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.433564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.433564 (E_RNA) where: Base-Base interactions energy: -433.631 where: short stacking energy: -176.523 Base-Backbone interact. energy: -0.289 local terms energy: -181.513247 where: bonds (distance) C4'-P energy: -36.302 bonds (distance) P-C4' energy: -37.413 flat angles C4'-P-C4' energy: -36.683 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -47.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -613.183632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.183632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.183632 (E_RNA) where: Base-Base interactions energy: -444.626 where: short stacking energy: -172.530 Base-Backbone interact. energy: -0.335 local terms energy: -168.222470 where: bonds (distance) C4'-P energy: -34.163 bonds (distance) P-C4' energy: -31.144 flat angles C4'-P-C4' energy: -45.330 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -40.657 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: 4 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -519.570861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.570861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.570861 (E_RNA) where: Base-Base interactions energy: -351.462 where: short stacking energy: -142.227 Base-Backbone interact. energy: 0.013 local terms energy: -168.121091 where: bonds (distance) C4'-P energy: -40.452 bonds (distance) P-C4' energy: -40.276 flat angles C4'-P-C4' energy: -37.906 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -27.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -468.673277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.673277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.673277 (E_RNA) where: Base-Base interactions energy: -305.128 where: short stacking energy: -136.251 Base-Backbone interact. energy: -0.559 local terms energy: -162.986249 where: bonds (distance) C4'-P energy: -32.946 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -39.100 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -35.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -450.969285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.969285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.969285 (E_RNA) where: Base-Base interactions energy: -301.689 where: short stacking energy: -131.289 Base-Backbone interact. energy: -0.154 local terms energy: -149.126558 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -34.647 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -31.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -393.165249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.165249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.165249 (E_RNA) where: Base-Base interactions energy: -243.599 where: short stacking energy: -105.298 Base-Backbone interact. energy: -0.886 local terms energy: -148.680177 where: bonds (distance) C4'-P energy: -35.351 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -36.433 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -32.811 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: 9 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -691.027776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.027776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.027776 (E_RNA) where: Base-Base interactions energy: -483.308 where: short stacking energy: -203.520 Base-Backbone interact. energy: -0.971 local terms energy: -206.748097 where: bonds (distance) C4'-P energy: -31.835 bonds (distance) P-C4' energy: -38.772 flat angles C4'-P-C4' energy: -43.798 flat angles P-C4'-P energy: -30.617 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: 2, replica: 7 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -683.217801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.217801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.217801 (E_RNA) where: Base-Base interactions energy: -474.449 where: short stacking energy: -195.095 Base-Backbone interact. energy: -0.242 local terms energy: -208.527502 where: bonds (distance) C4'-P energy: -38.974 bonds (distance) P-C4' energy: -42.188 flat angles C4'-P-C4' energy: -42.467 flat angles P-C4'-P energy: -32.959 tors. eta vs tors. theta energy: -51.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -643.043076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.043076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.043076 (E_RNA) where: Base-Base interactions energy: -446.000 where: short stacking energy: -186.078 Base-Backbone interact. energy: -1.225 local terms energy: -195.818142 where: bonds (distance) C4'-P energy: -36.900 bonds (distance) P-C4' energy: -41.939 flat angles C4'-P-C4' energy: -43.958 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -51.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -647.359915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.359915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.359915 (E_RNA) where: Base-Base interactions energy: -443.500 where: short stacking energy: -178.687 Base-Backbone interact. energy: -0.526 local terms energy: -203.333807 where: bonds (distance) C4'-P energy: -39.076 bonds (distance) P-C4' energy: -34.408 flat angles C4'-P-C4' energy: -47.171 flat angles P-C4'-P energy: -27.724 tors. eta vs tors. theta energy: -54.956 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: 5, replica: 10 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -626.317345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.317345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.317345 (E_RNA) where: Base-Base interactions energy: -441.231 where: short stacking energy: -178.132 Base-Backbone interact. energy: -1.041 local terms energy: -184.045362 where: bonds (distance) C4'-P energy: -32.458 bonds (distance) P-C4' energy: -31.233 flat angles C4'-P-C4' energy: -36.016 flat angles P-C4'-P energy: -31.754 tors. eta vs tors. theta energy: -52.585 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: 8 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -623.798899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.798899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.798899 (E_RNA) where: Base-Base interactions energy: -429.542 where: short stacking energy: -180.611 Base-Backbone interact. energy: -0.352 local terms energy: -193.904480 where: bonds (distance) C4'-P energy: -33.545 bonds (distance) P-C4' energy: -36.131 flat angles C4'-P-C4' energy: -37.072 flat angles P-C4'-P energy: -29.414 tors. eta vs tors. theta energy: -57.743 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: 7, replica: 4 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -511.772130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.772130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.772130 (E_RNA) where: Base-Base interactions energy: -365.456 where: short stacking energy: -149.991 Base-Backbone interact. energy: -0.836 local terms energy: -145.480079 where: bonds (distance) C4'-P energy: -31.607 bonds (distance) P-C4' energy: -42.975 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -7.864 tors. eta vs tors. theta energy: -32.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -509.370119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.370119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.370119 (E_RNA) where: Base-Base interactions energy: -331.332 where: short stacking energy: -161.200 Base-Backbone interact. energy: 0.206 local terms energy: -178.244015 where: bonds (distance) C4'-P energy: -39.745 bonds (distance) P-C4' energy: -34.563 flat angles C4'-P-C4' energy: -35.551 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -46.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -465.752296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.752296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.752296 (E_RNA) where: Base-Base interactions energy: -298.659 where: short stacking energy: -143.849 Base-Backbone interact. energy: -1.083 local terms energy: -166.010554 where: bonds (distance) C4'-P energy: -37.500 bonds (distance) P-C4' energy: -33.591 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -43.575 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: 1 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -436.048288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.048288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.048288 (E_RNA) where: Base-Base interactions energy: -278.929 where: short stacking energy: -112.874 Base-Backbone interact. energy: -1.223 local terms energy: -155.896573 where: bonds (distance) C4'-P energy: -33.475 bonds (distance) P-C4' energy: -33.014 flat angles C4'-P-C4' energy: -38.420 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -30.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -701.987146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.987146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.987146 (E_RNA) where: Base-Base interactions energy: -494.546 where: short stacking energy: -202.432 Base-Backbone interact. energy: -1.659 local terms energy: -205.782160 where: bonds (distance) C4'-P energy: -34.559 bonds (distance) P-C4' energy: -39.639 flat angles C4'-P-C4' energy: -42.251 flat angles P-C4'-P energy: -32.926 tors. eta vs tors. theta energy: -56.407 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: 6 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -655.241429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.241429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.241429 (E_RNA) where: Base-Base interactions energy: -463.404 where: short stacking energy: -193.654 Base-Backbone interact. energy: -1.299 local terms energy: -190.538633 where: bonds (distance) C4'-P energy: -34.123 bonds (distance) P-C4' energy: -42.709 flat angles C4'-P-C4' energy: -36.988 flat angles P-C4'-P energy: -27.578 tors. eta vs tors. theta energy: -49.140 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: 7 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -670.187573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.187573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.187573 (E_RNA) where: Base-Base interactions energy: -471.417 where: short stacking energy: -190.879 Base-Backbone interact. energy: -0.131 local terms energy: -198.639054 where: bonds (distance) C4'-P energy: -37.179 bonds (distance) P-C4' energy: -30.785 flat angles C4'-P-C4' energy: -43.733 flat angles P-C4'-P energy: -32.400 tors. eta vs tors. theta energy: -54.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -646.852672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.852672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.852672 (E_RNA) where: Base-Base interactions energy: -450.178 where: short stacking energy: -185.872 Base-Backbone interact. energy: 0.079 local terms energy: -196.753907 where: bonds (distance) C4'-P energy: -34.513 bonds (distance) P-C4' energy: -38.760 flat angles C4'-P-C4' energy: -39.319 flat angles P-C4'-P energy: -29.942 tors. eta vs tors. theta energy: -54.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -645.352985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.352985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.352985 (E_RNA) where: Base-Base interactions energy: -448.270 where: short stacking energy: -184.950 Base-Backbone interact. energy: -0.520 local terms energy: -196.562691 where: bonds (distance) C4'-P energy: -35.890 bonds (distance) P-C4' energy: -40.571 flat angles C4'-P-C4' energy: -40.655 flat angles P-C4'-P energy: -29.921 tors. eta vs tors. theta energy: -49.526 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: 8 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -607.713251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.713251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.713251 (E_RNA) where: Base-Base interactions energy: -411.816 where: short stacking energy: -170.565 Base-Backbone interact. energy: -2.462 local terms energy: -193.435470 where: bonds (distance) C4'-P energy: -32.867 bonds (distance) P-C4' energy: -42.011 flat angles C4'-P-C4' energy: -42.652 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -50.561 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: 4 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -511.407319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.407319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.407319 (E_RNA) where: Base-Base interactions energy: -361.877 where: short stacking energy: -145.141 Base-Backbone interact. energy: -0.610 local terms energy: -148.920315 where: bonds (distance) C4'-P energy: -34.737 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -29.825 tors. eta vs tors. theta energy: -32.132 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: 2 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -512.048175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.048175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.048175 (E_RNA) where: Base-Base interactions energy: -346.913 where: short stacking energy: -147.820 Base-Backbone interact. energy: -0.919 local terms energy: -164.217167 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -29.042 tors. eta vs tors. theta energy: -40.548 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: 5 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -448.387751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.387751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.387751 (E_RNA) where: Base-Base interactions energy: -282.997 where: short stacking energy: -119.434 Base-Backbone interact. energy: -0.195 local terms energy: -165.195522 where: bonds (distance) C4'-P energy: -36.309 bonds (distance) P-C4' energy: -33.437 flat angles C4'-P-C4' energy: -36.943 flat angles P-C4'-P energy: -29.391 tors. eta vs tors. theta energy: -29.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -453.307294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.307294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.307294 (E_RNA) where: Base-Base interactions energy: -303.270 where: short stacking energy: -125.904 Base-Backbone interact. energy: -0.116 local terms energy: -149.921515 where: bonds (distance) C4'-P energy: -30.340 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -36.340 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: 1, replica: 9 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -690.167871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.167871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.167871 (E_RNA) where: Base-Base interactions energy: -482.814 where: short stacking energy: -196.187 Base-Backbone interact. energy: -1.481 local terms energy: -205.873012 where: bonds (distance) C4'-P energy: -39.191 bonds (distance) P-C4' energy: -36.812 flat angles C4'-P-C4' energy: -39.497 flat angles P-C4'-P energy: -33.847 tors. eta vs tors. theta energy: -56.526 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: 2, replica: 6 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -666.807062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.807062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.807062 (E_RNA) where: Base-Base interactions energy: -464.608 where: short stacking energy: -187.149 Base-Backbone interact. energy: -0.362 local terms energy: -201.836606 where: bonds (distance) C4'-P energy: -36.006 bonds (distance) P-C4' energy: -42.461 flat angles C4'-P-C4' energy: -43.994 flat angles P-C4'-P energy: -28.797 tors. eta vs tors. theta energy: -50.579 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: 7 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -651.140267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.140267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.140267 (E_RNA) where: Base-Base interactions energy: -446.909 where: short stacking energy: -189.392 Base-Backbone interact. energy: -0.268 local terms energy: -203.963432 where: bonds (distance) C4'-P energy: -38.405 bonds (distance) P-C4' energy: -34.645 flat angles C4'-P-C4' energy: -43.739 flat angles P-C4'-P energy: -31.822 tors. eta vs tors. theta energy: -55.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -633.775344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.775344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.775344 (E_RNA) where: Base-Base interactions energy: -449.449 where: short stacking energy: -171.760 Base-Backbone interact. energy: -1.017 local terms energy: -183.309842 where: bonds (distance) C4'-P energy: -36.626 bonds (distance) P-C4' energy: -32.087 flat angles C4'-P-C4' energy: -40.679 flat angles P-C4'-P energy: -28.119 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: 5, replica: 8 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -645.208092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.208092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.208092 (E_RNA) where: Base-Base interactions energy: -452.209 where: short stacking energy: -194.232 Base-Backbone interact. energy: -2.775 local terms energy: -190.224413 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -31.884 flat angles C4'-P-C4' energy: -43.429 flat angles P-C4'-P energy: -29.216 tors. eta vs tors. theta energy: -57.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -606.747466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.747466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.747466 (E_RNA) where: Base-Base interactions energy: -416.596 where: short stacking energy: -179.793 Base-Backbone interact. energy: -0.294 local terms energy: -189.857272 where: bonds (distance) C4'-P energy: -39.656 bonds (distance) P-C4' energy: -37.219 flat angles C4'-P-C4' energy: -38.786 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -537.257124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.257124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.257124 (E_RNA) where: Base-Base interactions energy: -386.943 where: short stacking energy: -140.137 Base-Backbone interact. energy: -0.460 local terms energy: -149.854022 where: bonds (distance) C4'-P energy: -33.727 bonds (distance) P-C4' energy: -34.122 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -32.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -511.647664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.647664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.647664 (E_RNA) where: Base-Base interactions energy: -343.601 where: short stacking energy: -140.393 Base-Backbone interact. energy: -0.480 local terms energy: -167.566564 where: bonds (distance) C4'-P energy: -35.190 bonds (distance) P-C4' energy: -40.522 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -39.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -459.551735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.551735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.551735 (E_RNA) where: Base-Base interactions energy: -304.725 where: short stacking energy: -130.690 Base-Backbone interact. energy: 0.497 local terms energy: -155.323981 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -40.996 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -29.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -442.746926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.746926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.746926 (E_RNA) where: Base-Base interactions energy: -293.388 where: short stacking energy: -134.789 Base-Backbone interact. energy: -0.546 local terms energy: -148.813063 where: bonds (distance) C4'-P energy: -35.353 bonds (distance) P-C4' energy: -30.810 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -28.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -685.986052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.986052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.986052 (E_RNA) where: Base-Base interactions energy: -487.375 where: short stacking energy: -201.234 Base-Backbone interact. energy: -0.350 local terms energy: -198.260851 where: bonds (distance) C4'-P energy: -31.983 bonds (distance) P-C4' energy: -34.421 flat angles C4'-P-C4' energy: -48.793 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -59.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -683.688653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.688653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.688653 (E_RNA) where: Base-Base interactions energy: -471.875 where: short stacking energy: -195.546 Base-Backbone interact. energy: -1.235 local terms energy: -210.579041 where: bonds (distance) C4'-P energy: -39.098 bonds (distance) P-C4' energy: -42.449 flat angles C4'-P-C4' energy: -45.706 flat angles P-C4'-P energy: -31.234 tors. eta vs tors. theta energy: -52.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -657.676598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.676598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.676598 (E_RNA) where: Base-Base interactions energy: -459.606 where: short stacking energy: -203.127 Base-Backbone interact. energy: -1.385 local terms energy: -196.685566 where: bonds (distance) C4'-P energy: -39.079 bonds (distance) P-C4' energy: -32.616 flat angles C4'-P-C4' energy: -45.560 flat angles P-C4'-P energy: -27.882 tors. eta vs tors. theta energy: -51.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -651.842297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.842297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.842297 (E_RNA) where: Base-Base interactions energy: -453.762 where: short stacking energy: -196.610 Base-Backbone interact. energy: -0.030 local terms energy: -198.050689 where: bonds (distance) C4'-P energy: -33.271 bonds (distance) P-C4' energy: -41.078 flat angles C4'-P-C4' energy: -41.883 flat angles P-C4'-P energy: -27.655 tors. eta vs tors. theta energy: -54.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -604.541953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.541953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.541953 (E_RNA) where: Base-Base interactions energy: -421.460 where: short stacking energy: -171.557 Base-Backbone interact. energy: -0.209 local terms energy: -182.873465 where: bonds (distance) C4'-P energy: -33.241 bonds (distance) P-C4' energy: -41.247 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -30.583 tors. eta vs tors. theta energy: -45.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -622.393563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.393563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.393563 (E_RNA) where: Base-Base interactions energy: -443.744 where: short stacking energy: -187.379 Base-Backbone interact. energy: -0.932 local terms energy: -177.716602 where: bonds (distance) C4'-P energy: -41.050 bonds (distance) P-C4' energy: -31.688 flat angles C4'-P-C4' energy: -36.424 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -520.361853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.361853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.361853 (E_RNA) where: Base-Base interactions energy: -358.988 where: short stacking energy: -132.386 Base-Backbone interact. energy: 2.313 local terms energy: -163.687513 where: bonds (distance) C4'-P energy: -31.868 bonds (distance) P-C4' energy: -36.319 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -30.678 tors. eta vs tors. theta energy: -31.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -509.678671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.678671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.678671 (E_RNA) where: Base-Base interactions energy: -330.789 where: short stacking energy: -152.284 Base-Backbone interact. energy: 1.488 local terms energy: -180.376935 where: bonds (distance) C4'-P energy: -37.612 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -45.265 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -48.062 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: 1 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -453.243448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.243448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.243448 (E_RNA) where: Base-Base interactions energy: -306.950 where: short stacking energy: -127.755 Base-Backbone interact. energy: 2.989 local terms energy: -149.282383 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -36.287 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -25.705 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: 5 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -434.797751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.797751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.797751 (E_RNA) where: Base-Base interactions energy: -280.633 where: short stacking energy: -120.462 Base-Backbone interact. energy: -1.154 local terms energy: -153.010217 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -37.094 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -29.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -710.309616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.309616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.309616 (E_RNA) where: Base-Base interactions energy: -508.428 where: short stacking energy: -216.717 Base-Backbone interact. energy: 1.196 local terms energy: -203.077840 where: bonds (distance) C4'-P energy: -35.457 bonds (distance) P-C4' energy: -37.955 flat angles C4'-P-C4' energy: -44.522 flat angles P-C4'-P energy: -29.047 tors. eta vs tors. theta energy: -56.097 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: 9 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -675.064493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.064493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.064493 (E_RNA) where: Base-Base interactions energy: -473.660 where: short stacking energy: -193.860 Base-Backbone interact. energy: -1.156 local terms energy: -200.247661 where: bonds (distance) C4'-P energy: -32.103 bonds (distance) P-C4' energy: -39.000 flat angles C4'-P-C4' energy: -42.181 flat angles P-C4'-P energy: -32.666 tors. eta vs tors. theta energy: -54.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -654.763352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.763352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.763352 (E_RNA) where: Base-Base interactions energy: -467.320 where: short stacking energy: -191.978 Base-Backbone interact. energy: -0.718 local terms energy: -186.725686 where: bonds (distance) C4'-P energy: -30.777 bonds (distance) P-C4' energy: -36.664 flat angles C4'-P-C4' energy: -34.680 flat angles P-C4'-P energy: -29.614 tors. eta vs tors. theta energy: -54.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -644.671112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.671112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.671112 (E_RNA) where: Base-Base interactions energy: -447.791 where: short stacking energy: -192.540 Base-Backbone interact. energy: -1.524 local terms energy: -195.356109 where: bonds (distance) C4'-P energy: -37.134 bonds (distance) P-C4' energy: -39.922 flat angles C4'-P-C4' energy: -39.780 flat angles P-C4'-P energy: -23.142 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: 5, replica: 10 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -623.740268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.740268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.740268 (E_RNA) where: Base-Base interactions energy: -449.156 where: short stacking energy: -181.430 Base-Backbone interact. energy: -0.484 local terms energy: -174.099966 where: bonds (distance) C4'-P energy: -33.326 bonds (distance) P-C4' energy: -37.556 flat angles C4'-P-C4' energy: -38.791 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -590.618267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.618267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.618267 (E_RNA) where: Base-Base interactions energy: -427.758 where: short stacking energy: -166.221 Base-Backbone interact. energy: 1.322 local terms energy: -164.181839 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -33.606 flat angles C4'-P-C4' energy: -43.596 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -40.699 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: 4 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -526.488778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.488778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.488778 (E_RNA) where: Base-Base interactions energy: -368.756 where: short stacking energy: -153.223 Base-Backbone interact. energy: 1.959 local terms energy: -159.691876 where: bonds (distance) C4'-P energy: -36.647 bonds (distance) P-C4' energy: -35.715 flat angles C4'-P-C4' energy: -36.658 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -34.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -461.812154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.812154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.812154 (E_RNA) where: Base-Base interactions energy: -302.008 where: short stacking energy: -133.375 Base-Backbone interact. energy: 0.369 local terms energy: -160.173861 where: bonds (distance) C4'-P energy: -39.123 bonds (distance) P-C4' energy: -34.122 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -39.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -451.042688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.042688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.042688 (E_RNA) where: Base-Base interactions energy: -300.071 where: short stacking energy: -130.861 Base-Backbone interact. energy: -0.537 local terms energy: -150.434494 where: bonds (distance) C4'-P energy: -32.658 bonds (distance) P-C4' energy: -37.419 flat angles C4'-P-C4' energy: -35.516 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -25.891 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: 5 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -411.844663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.844663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.844663 (E_RNA) where: Base-Base interactions energy: -278.617 where: short stacking energy: -125.985 Base-Backbone interact. energy: -0.804 local terms energy: -132.423208 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -32.140 flat angles C4'-P-C4' energy: -34.279 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -24.585 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: 253 Temperature: 0.900000 Total energy: -712.981839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.981839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.981839 (E_RNA) where: Base-Base interactions energy: -504.543 where: short stacking energy: -208.777 Base-Backbone interact. energy: 0.103 local terms energy: -208.542066 where: bonds (distance) C4'-P energy: -33.553 bonds (distance) P-C4' energy: -41.718 flat angles C4'-P-C4' energy: -46.657 flat angles P-C4'-P energy: -29.300 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: 2, replica: 9 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -675.071119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.071119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.071119 (E_RNA) where: Base-Base interactions energy: -480.109 where: short stacking energy: -189.467 Base-Backbone interact. energy: -0.712 local terms energy: -194.250316 where: bonds (distance) C4'-P energy: -37.354 bonds (distance) P-C4' energy: -40.620 flat angles C4'-P-C4' energy: -38.834 flat angles P-C4'-P energy: -28.232 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -646.763803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.763803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.763803 (E_RNA) where: Base-Base interactions energy: -464.629 where: short stacking energy: -188.855 Base-Backbone interact. energy: -0.079 local terms energy: -182.055838 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -34.568 flat angles C4'-P-C4' energy: -40.574 flat angles P-C4'-P energy: -27.980 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -642.226606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.226606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.226606 (E_RNA) where: Base-Base interactions energy: -434.354 where: short stacking energy: -175.603 Base-Backbone interact. energy: -0.968 local terms energy: -206.904866 where: bonds (distance) C4'-P energy: -40.295 bonds (distance) P-C4' energy: -36.007 flat angles C4'-P-C4' energy: -41.775 flat angles P-C4'-P energy: -33.498 tors. eta vs tors. theta energy: -55.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -619.692825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.692825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.692825 (E_RNA) where: Base-Base interactions energy: -435.196 where: short stacking energy: -179.743 Base-Backbone interact. energy: 1.986 local terms energy: -186.483576 where: bonds (distance) C4'-P energy: -37.297 bonds (distance) P-C4' energy: -34.159 flat angles C4'-P-C4' energy: -37.126 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -50.524 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: 3 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -600.164251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.164251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.164251 (E_RNA) where: Base-Base interactions energy: -407.929 where: short stacking energy: -164.260 Base-Backbone interact. energy: -0.555 local terms energy: -191.679966 where: bonds (distance) C4'-P energy: -38.402 bonds (distance) P-C4' energy: -37.188 flat angles C4'-P-C4' energy: -43.999 flat angles P-C4'-P energy: -31.097 tors. eta vs tors. theta energy: -40.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -514.487782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.487782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.487782 (E_RNA) where: Base-Base interactions energy: -366.929 where: short stacking energy: -143.521 Base-Backbone interact. energy: -1.276 local terms energy: -146.282361 where: bonds (distance) C4'-P energy: -36.895 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -37.383 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -35.051 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: 253 Temperature: 1.250000 Total energy: -501.500211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.500211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.500211 (E_RNA) where: Base-Base interactions energy: -346.071 where: short stacking energy: -169.566 Base-Backbone interact. energy: 2.893 local terms energy: -158.322207 where: bonds (distance) C4'-P energy: -32.387 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -21.585 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: 9, replica: 1 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -445.207904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.207904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.207904 (E_RNA) where: Base-Base interactions energy: -292.255 where: short stacking energy: -135.056 Base-Backbone interact. energy: -1.401 local terms energy: -151.551847 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -35.323 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -40.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -318.277256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.277256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.277256 (E_RNA) where: Base-Base interactions energy: -199.765 where: short stacking energy: -93.575 Base-Backbone interact. energy: 3.938 local terms energy: -122.450685 where: bonds (distance) C4'-P energy: -27.901 bonds (distance) P-C4' energy: -37.791 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -15.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -712.998604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.998604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.998604 (E_RNA) where: Base-Base interactions energy: -507.160 where: short stacking energy: -209.158 Base-Backbone interact. energy: 0.513 local terms energy: -206.351547 where: bonds (distance) C4'-P energy: -41.259 bonds (distance) P-C4' energy: -37.863 flat angles C4'-P-C4' energy: -41.990 flat angles P-C4'-P energy: -28.325 tors. eta vs tors. theta energy: -56.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -685.933700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.933700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.933700 (E_RNA) where: Base-Base interactions energy: -488.996 where: short stacking energy: -204.093 Base-Backbone interact. energy: -0.772 local terms energy: -196.165442 where: bonds (distance) C4'-P energy: -38.628 bonds (distance) P-C4' energy: -42.424 flat angles C4'-P-C4' energy: -39.757 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -51.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -666.784195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.784195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.784195 (E_RNA) where: Base-Base interactions energy: -459.015 where: short stacking energy: -191.118 Base-Backbone interact. energy: -2.231 local terms energy: -205.539059 where: bonds (distance) C4'-P energy: -35.121 bonds (distance) P-C4' energy: -39.067 flat angles C4'-P-C4' energy: -46.929 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -57.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -643.332081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.332081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.332081 (E_RNA) where: Base-Base interactions energy: -453.480 where: short stacking energy: -187.430 Base-Backbone interact. energy: -0.622 local terms energy: -189.230425 where: bonds (distance) C4'-P energy: -32.270 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -40.326 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -58.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -628.368037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.368037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.368037 (E_RNA) where: Base-Base interactions energy: -441.023 where: short stacking energy: -182.852 Base-Backbone interact. energy: -1.051 local terms energy: -186.293510 where: bonds (distance) C4'-P energy: -31.367 bonds (distance) P-C4' energy: -37.773 flat angles C4'-P-C4' energy: -38.864 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -51.952 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: 3 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -597.125734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.125734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.125734 (E_RNA) where: Base-Base interactions energy: -432.545 where: short stacking energy: -161.148 Base-Backbone interact. energy: -0.335 local terms energy: -164.246054 where: bonds (distance) C4'-P energy: -33.741 bonds (distance) P-C4' energy: -39.699 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -39.377 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: 2 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -520.145925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.145925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.145925 (E_RNA) where: Base-Base interactions energy: -345.679 where: short stacking energy: -153.792 Base-Backbone interact. energy: -0.221 local terms energy: -174.246112 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -36.304 flat angles C4'-P-C4' energy: -35.855 flat angles P-C4'-P energy: -29.716 tors. eta vs tors. theta energy: -47.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -492.847299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.847299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.847299 (E_RNA) where: Base-Base interactions energy: -347.763 where: short stacking energy: -130.603 Base-Backbone interact. energy: 3.029 local terms energy: -148.113287 where: bonds (distance) C4'-P energy: -36.208 bonds (distance) P-C4' energy: -37.293 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -22.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -449.120603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.120603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.120603 (E_RNA) where: Base-Base interactions energy: -314.421 where: short stacking energy: -127.545 Base-Backbone interact. energy: 0.650 local terms energy: -135.349150 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -19.348 flat angles C4'-P-C4' energy: -37.095 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -29.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -317.175512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.175512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.175512 (E_RNA) where: Base-Base interactions energy: -201.814 where: short stacking energy: -90.554 Base-Backbone interact. energy: 4.399 local terms energy: -119.760573 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -35.416 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -17.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -714.554350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.554350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.554350 (E_RNA) where: Base-Base interactions energy: -502.288 where: short stacking energy: -203.634 Base-Backbone interact. energy: 2.480 local terms energy: -214.746622 where: bonds (distance) C4'-P energy: -40.855 bonds (distance) P-C4' energy: -40.233 flat angles C4'-P-C4' energy: -46.631 flat angles P-C4'-P energy: -34.647 tors. eta vs tors. theta energy: -52.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -664.632753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.632753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.632753 (E_RNA) where: Base-Base interactions energy: -465.714 where: short stacking energy: -199.765 Base-Backbone interact. energy: -0.782 local terms energy: -198.136957 where: bonds (distance) C4'-P energy: -38.332 bonds (distance) P-C4' energy: -36.811 flat angles C4'-P-C4' energy: -46.860 flat angles P-C4'-P energy: -22.350 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: 3, replica: 9 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -654.161529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.161529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.161529 (E_RNA) where: Base-Base interactions energy: -472.195 where: short stacking energy: -174.454 Base-Backbone interact. energy: -0.617 local terms energy: -181.350019 where: bonds (distance) C4'-P energy: -32.695 bonds (distance) P-C4' energy: -32.751 flat angles C4'-P-C4' energy: -39.134 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -53.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -655.676692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.676692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.676692 (E_RNA) where: Base-Base interactions energy: -467.702 where: short stacking energy: -194.561 Base-Backbone interact. energy: -0.095 local terms energy: -187.879225 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -40.929 flat angles C4'-P-C4' energy: -40.529 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -55.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -625.391348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.391348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.391348 (E_RNA) where: Base-Base interactions energy: -452.499 where: short stacking energy: -182.094 Base-Backbone interact. energy: -1.166 local terms energy: -171.725804 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -43.308 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -613.919522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.919522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.919522 (E_RNA) where: Base-Base interactions energy: -427.212 where: short stacking energy: -168.482 Base-Backbone interact. energy: 0.515 local terms energy: -187.223156 where: bonds (distance) C4'-P energy: -31.180 bonds (distance) P-C4' energy: -44.711 flat angles C4'-P-C4' energy: -36.687 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -490.455378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.455378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.455378 (E_RNA) where: Base-Base interactions energy: -309.698 where: short stacking energy: -142.296 Base-Backbone interact. energy: -0.057 local terms energy: -180.700946 where: bonds (distance) C4'-P energy: -33.996 bonds (distance) P-C4' energy: -38.685 flat angles C4'-P-C4' energy: -36.372 flat angles P-C4'-P energy: -30.252 tors. eta vs tors. theta energy: -41.396 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: 4 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -526.837227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.837227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.837227 (E_RNA) where: Base-Base interactions energy: -365.975 where: short stacking energy: -137.484 Base-Backbone interact. energy: -2.458 local terms energy: -158.404456 where: bonds (distance) C4'-P energy: -32.184 bonds (distance) P-C4' energy: -39.905 flat angles C4'-P-C4' energy: -35.691 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -26.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -461.950665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.950665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.950665 (E_RNA) where: Base-Base interactions energy: -305.172 where: short stacking energy: -132.273 Base-Backbone interact. energy: -0.813 local terms energy: -155.965614 where: bonds (distance) C4'-P energy: -40.155 bonds (distance) P-C4' energy: -35.884 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -34.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -361.884584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.884584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.884584 (E_RNA) where: Base-Base interactions energy: -243.022 where: short stacking energy: -112.332 Base-Backbone interact. energy: -1.301 local terms energy: -117.561653 where: bonds (distance) C4'-P energy: -30.852 bonds (distance) P-C4' energy: -31.790 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: -20.586 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: 256 Temperature: 0.900000 Total energy: -708.012855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.012855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.012855 (E_RNA) where: Base-Base interactions energy: -490.635 where: short stacking energy: -200.220 Base-Backbone interact. energy: 1.603 local terms energy: -218.981419 where: bonds (distance) C4'-P energy: -42.099 bonds (distance) P-C4' energy: -42.765 flat angles C4'-P-C4' energy: -45.679 flat angles P-C4'-P energy: -36.827 tors. eta vs tors. theta energy: -51.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -680.918678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.918678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.918678 (E_RNA) where: Base-Base interactions energy: -475.457 where: short stacking energy: -191.376 Base-Backbone interact. energy: 1.380 local terms energy: -206.841640 where: bonds (distance) C4'-P energy: -38.632 bonds (distance) P-C4' energy: -44.810 flat angles C4'-P-C4' energy: -43.649 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: -52.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -659.811781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.811781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.811781 (E_RNA) where: Base-Base interactions energy: -459.847 where: short stacking energy: -178.185 Base-Backbone interact. energy: -1.186 local terms energy: -198.778348 where: bonds (distance) C4'-P energy: -37.697 bonds (distance) P-C4' energy: -44.956 flat angles C4'-P-C4' energy: -39.733 flat angles P-C4'-P energy: -30.564 tors. eta vs tors. theta energy: -45.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -632.659968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.659968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.659968 (E_RNA) where: Base-Base interactions energy: -444.446 where: short stacking energy: -182.474 Base-Backbone interact. energy: -0.852 local terms energy: -187.361722 where: bonds (distance) C4'-P energy: -34.559 bonds (distance) P-C4' energy: -38.052 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -32.846 tors. eta vs tors. theta energy: -53.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -623.865236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.865236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.865236 (E_RNA) where: Base-Base interactions energy: -438.037 where: short stacking energy: -191.124 Base-Backbone interact. energy: -1.123 local terms energy: -184.704734 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -40.898 flat angles C4'-P-C4' energy: -39.827 flat angles P-C4'-P energy: -21.935 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: 6, replica: 3 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -610.428157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.428157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.428157 (E_RNA) where: Base-Base interactions energy: -428.028 where: short stacking energy: -174.330 Base-Backbone interact. energy: -0.300 local terms energy: -182.099861 where: bonds (distance) C4'-P energy: -31.223 bonds (distance) P-C4' energy: -43.107 flat angles C4'-P-C4' energy: -38.098 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -44.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -526.213477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.213477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.213477 (E_RNA) where: Base-Base interactions energy: -359.334 where: short stacking energy: -162.551 Base-Backbone interact. energy: 2.428 local terms energy: -169.307252 where: bonds (distance) C4'-P energy: -32.173 bonds (distance) P-C4' energy: -32.007 flat angles C4'-P-C4' energy: -39.115 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -42.224 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: 2 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -521.243964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.243964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.243964 (E_RNA) where: Base-Base interactions energy: -346.928 where: short stacking energy: -146.743 Base-Backbone interact. energy: -0.167 local terms energy: -174.148639 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -36.166 flat angles P-C4'-P energy: -32.902 tors. eta vs tors. theta energy: -49.544 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: 9, replica: 1 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -447.257202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.257202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.257202 (E_RNA) where: Base-Base interactions energy: -305.339 where: short stacking energy: -142.596 Base-Backbone interact. energy: 0.968 local terms energy: -142.885855 where: bonds (distance) C4'-P energy: -29.387 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -33.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -371.038856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.038856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.038856 (E_RNA) where: Base-Base interactions energy: -234.418 where: short stacking energy: -106.457 Base-Backbone interact. energy: -0.773 local terms energy: -135.848065 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -41.135 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -20.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -719.819969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.819969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.819969 (E_RNA) where: Base-Base interactions energy: -506.757 where: short stacking energy: -206.344 Base-Backbone interact. energy: -1.129 local terms energy: -211.934086 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -37.199 flat angles C4'-P-C4' energy: -44.738 flat angles P-C4'-P energy: -35.366 tors. eta vs tors. theta energy: -55.272 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: 10 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -689.344169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.344169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.344169 (E_RNA) where: Base-Base interactions energy: -491.136 where: short stacking energy: -190.680 Base-Backbone interact. energy: -1.575 local terms energy: -196.633375 where: bonds (distance) C4'-P energy: -33.757 bonds (distance) P-C4' energy: -42.745 flat angles C4'-P-C4' energy: -40.830 flat angles P-C4'-P energy: -27.504 tors. eta vs tors. theta energy: -51.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -651.593506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.593506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.593506 (E_RNA) where: Base-Base interactions energy: -457.001 where: short stacking energy: -178.394 Base-Backbone interact. energy: -1.049 local terms energy: -193.543131 where: bonds (distance) C4'-P energy: -43.181 bonds (distance) P-C4' energy: -36.894 flat angles C4'-P-C4' energy: -39.725 flat angles P-C4'-P energy: -29.373 tors. eta vs tors. theta energy: -44.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -628.722787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.722787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.722787 (E_RNA) where: Base-Base interactions energy: -434.353 where: short stacking energy: -176.094 Base-Backbone interact. energy: -1.105 local terms energy: -193.265021 where: bonds (distance) C4'-P energy: -39.585 bonds (distance) P-C4' energy: -34.830 flat angles C4'-P-C4' energy: -42.676 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -49.725 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: 9 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -611.276616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.276616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.276616 (E_RNA) where: Base-Base interactions energy: -414.179 where: short stacking energy: -174.295 Base-Backbone interact. energy: -0.208 local terms energy: -196.889364 where: bonds (distance) C4'-P energy: -34.049 bonds (distance) P-C4' energy: -38.651 flat angles C4'-P-C4' energy: -43.645 flat angles P-C4'-P energy: -31.167 tors. eta vs tors. theta energy: -49.378 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: 3 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -625.232048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.232048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.232048 (E_RNA) where: Base-Base interactions energy: -439.888 where: short stacking energy: -185.071 Base-Backbone interact. energy: -0.323 local terms energy: -185.020978 where: bonds (distance) C4'-P energy: -33.162 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -44.718 flat angles P-C4'-P energy: -31.642 tors. eta vs tors. theta energy: -48.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -515.046708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.046708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.046708 (E_RNA) where: Base-Base interactions energy: -343.539 where: short stacking energy: -132.196 Base-Backbone interact. energy: 1.007 local terms energy: -172.514980 where: bonds (distance) C4'-P energy: -36.345 bonds (distance) P-C4' energy: -36.526 flat angles C4'-P-C4' energy: -36.100 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: -35.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -508.885214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.885214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.885214 (E_RNA) where: Base-Base interactions energy: -329.181 where: short stacking energy: -163.097 Base-Backbone interact. energy: 1.355 local terms energy: -181.058751 where: bonds (distance) C4'-P energy: -34.580 bonds (distance) P-C4' energy: -35.648 flat angles C4'-P-C4' energy: -39.092 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -46.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -453.060561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.060561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.060561 (E_RNA) where: Base-Base interactions energy: -299.586 where: short stacking energy: -122.849 Base-Backbone interact. energy: -0.399 local terms energy: -153.075764 where: bonds (distance) C4'-P energy: -34.525 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -36.151 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -30.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -362.774738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.774738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.774738 (E_RNA) where: Base-Base interactions energy: -240.682 where: short stacking energy: -107.893 Base-Backbone interact. energy: -0.579 local terms energy: -121.513709 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -39.608 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -8.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -700.306227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.306227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.306227 (E_RNA) where: Base-Base interactions energy: -499.367 where: short stacking energy: -203.306 Base-Backbone interact. energy: -3.647 local terms energy: -197.292503 where: bonds (distance) C4'-P energy: -37.756 bonds (distance) P-C4' energy: -38.112 flat angles C4'-P-C4' energy: -38.553 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -59.182 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: 7 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -699.829627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.829627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.829627 (E_RNA) where: Base-Base interactions energy: -495.558 where: short stacking energy: -206.034 Base-Backbone interact. energy: -1.375 local terms energy: -202.896566 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -41.962 flat angles C4'-P-C4' energy: -41.697 flat angles P-C4'-P energy: -31.772 tors. eta vs tors. theta energy: -58.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -650.007978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.007978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.007978 (E_RNA) where: Base-Base interactions energy: -455.036 where: short stacking energy: -186.062 Base-Backbone interact. energy: -0.880 local terms energy: -194.092484 where: bonds (distance) C4'-P energy: -33.256 bonds (distance) P-C4' energy: -40.150 flat angles C4'-P-C4' energy: -43.180 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -51.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -647.695488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.695488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.695488 (E_RNA) where: Base-Base interactions energy: -451.339 where: short stacking energy: -182.362 Base-Backbone interact. energy: -1.629 local terms energy: -194.727447 where: bonds (distance) C4'-P energy: -40.173 bonds (distance) P-C4' energy: -35.248 flat angles C4'-P-C4' energy: -39.563 flat angles P-C4'-P energy: -28.746 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -620.583321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.583321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.583321 (E_RNA) where: Base-Base interactions energy: -437.684 where: short stacking energy: -178.443 Base-Backbone interact. energy: -0.488 local terms energy: -182.411787 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -35.040 flat angles C4'-P-C4' energy: -48.120 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -51.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -622.739996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.739996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.739996 (E_RNA) where: Base-Base interactions energy: -439.214 where: short stacking energy: -178.569 Base-Backbone interact. energy: -1.087 local terms energy: -182.439003 where: bonds (distance) C4'-P energy: -39.820 bonds (distance) P-C4' energy: -35.276 flat angles C4'-P-C4' energy: -39.680 flat angles P-C4'-P energy: -21.011 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: 258 Temperature: 1.200000 Total energy: -528.393887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.393887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.393887 (E_RNA) where: Base-Base interactions energy: -344.467 where: short stacking energy: -160.604 Base-Backbone interact. energy: 0.489 local terms energy: -184.416220 where: bonds (distance) C4'-P energy: -34.140 bonds (distance) P-C4' energy: -43.525 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -47.982 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: 4 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -493.206966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.206966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.206966 (E_RNA) where: Base-Base interactions energy: -333.544 where: short stacking energy: -153.736 Base-Backbone interact. energy: -0.014 local terms energy: -159.649061 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -36.367 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -42.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -455.105546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.105546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.105546 (E_RNA) where: Base-Base interactions energy: -306.296 where: short stacking energy: -127.929 Base-Backbone interact. energy: -0.351 local terms energy: -148.458211 where: bonds (distance) C4'-P energy: -32.304 bonds (distance) P-C4' energy: -32.331 flat angles C4'-P-C4' energy: -37.267 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -26.772 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: 258 Temperature: 1.350000 Total energy: -373.273426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.273426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.273426 (E_RNA) where: Base-Base interactions energy: -245.811 where: short stacking energy: -107.541 Base-Backbone interact. energy: -1.148 local terms energy: -126.314642 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -20.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -681.426179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.426179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.426179 (E_RNA) where: Base-Base interactions energy: -482.069 where: short stacking energy: -190.184 Base-Backbone interact. energy: -1.043 local terms energy: -198.314038 where: bonds (distance) C4'-P energy: -40.245 bonds (distance) P-C4' energy: -35.276 flat angles C4'-P-C4' energy: -40.978 flat angles P-C4'-P energy: -28.934 tors. eta vs tors. theta energy: -52.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -690.672567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.672567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.672567 (E_RNA) where: Base-Base interactions energy: -478.372 where: short stacking energy: -192.841 Base-Backbone interact. energy: -0.697 local terms energy: -211.603606 where: bonds (distance) C4'-P energy: -40.996 bonds (distance) P-C4' energy: -39.628 flat angles C4'-P-C4' energy: -47.529 flat angles P-C4'-P energy: -31.287 tors. eta vs tors. theta energy: -52.164 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: 6 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -641.467807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.467807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.467807 (E_RNA) where: Base-Base interactions energy: -464.836 where: short stacking energy: -194.605 Base-Backbone interact. energy: -0.582 local terms energy: -176.050480 where: bonds (distance) C4'-P energy: -29.943 bonds (distance) P-C4' energy: -36.312 flat angles C4'-P-C4' energy: -37.939 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -49.294 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: 9 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -647.228840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.228840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.228840 (E_RNA) where: Base-Base interactions energy: -445.438 where: short stacking energy: -181.209 Base-Backbone interact. energy: -2.050 local terms energy: -199.740444 where: bonds (distance) C4'-P energy: -38.968 bonds (distance) P-C4' energy: -39.602 flat angles C4'-P-C4' energy: -39.902 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -54.120 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: 8 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -641.395069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.395069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.395069 (E_RNA) where: Base-Base interactions energy: -456.916 where: short stacking energy: -193.210 Base-Backbone interact. energy: -0.490 local terms energy: -183.989635 where: bonds (distance) C4'-P energy: -31.695 bonds (distance) P-C4' energy: -36.156 flat angles C4'-P-C4' energy: -40.463 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -51.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -628.097904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.097904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.097904 (E_RNA) where: Base-Base interactions energy: -449.599 where: short stacking energy: -191.886 Base-Backbone interact. energy: -1.195 local terms energy: -177.303707 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -39.421 flat angles C4'-P-C4' energy: -37.863 flat angles P-C4'-P energy: -27.291 tors. eta vs tors. theta energy: -47.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -521.567684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.567684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.567684 (E_RNA) where: Base-Base interactions energy: -359.876 where: short stacking energy: -164.090 Base-Backbone interact. energy: -1.300 local terms energy: -160.392059 where: bonds (distance) C4'-P energy: -28.858 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -36.926 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -42.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -505.369515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.369515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.369515 (E_RNA) where: Base-Base interactions energy: -330.566 where: short stacking energy: -146.849 Base-Backbone interact. energy: -0.623 local terms energy: -174.180119 where: bonds (distance) C4'-P energy: -35.894 bonds (distance) P-C4' energy: -33.495 flat angles C4'-P-C4' energy: -39.853 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -44.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -488.039677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.039677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.039677 (E_RNA) where: Base-Base interactions energy: -327.656 where: short stacking energy: -143.159 Base-Backbone interact. energy: 0.031 local terms energy: -160.413978 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -40.698 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -33.622 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: 10, replica: 5 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -392.856811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.856811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.856811 (E_RNA) where: Base-Base interactions energy: -270.006 where: short stacking energy: -113.029 Base-Backbone interact. energy: -0.952 local terms energy: -121.898958 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -35.969 flat angles C4'-P-C4' energy: -18.409 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -23.229 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: 10 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -688.682717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.682717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.682717 (E_RNA) where: Base-Base interactions energy: -493.695 where: short stacking energy: -197.273 Base-Backbone interact. energy: -0.956 local terms energy: -194.031559 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -36.766 flat angles C4'-P-C4' energy: -41.867 flat angles P-C4'-P energy: -33.453 tors. eta vs tors. theta energy: -53.978 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: 7 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -660.807591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.807591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.807591 (E_RNA) where: Base-Base interactions energy: -452.100 where: short stacking energy: -182.497 Base-Backbone interact. energy: -1.230 local terms energy: -207.477480 where: bonds (distance) C4'-P energy: -43.401 bonds (distance) P-C4' energy: -40.099 flat angles C4'-P-C4' energy: -42.776 flat angles P-C4'-P energy: -29.144 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: 3, replica: 6 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -663.092230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.092230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.092230 (E_RNA) where: Base-Base interactions energy: -460.401 where: short stacking energy: -184.581 Base-Backbone interact. energy: -0.713 local terms energy: -201.978736 where: bonds (distance) C4'-P energy: -39.895 bonds (distance) P-C4' energy: -32.312 flat angles C4'-P-C4' energy: -45.498 flat angles P-C4'-P energy: -33.666 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -646.904489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.904489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.904489 (E_RNA) where: Base-Base interactions energy: -471.938 where: short stacking energy: -195.281 Base-Backbone interact. energy: -0.154 local terms energy: -174.812687 where: bonds (distance) C4'-P energy: -38.137 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -53.436 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: 3 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -636.581221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.581221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.581221 (E_RNA) where: Base-Base interactions energy: -445.789 where: short stacking energy: -198.949 Base-Backbone interact. energy: -0.802 local terms energy: -189.990069 where: bonds (distance) C4'-P energy: -33.444 bonds (distance) P-C4' energy: -44.068 flat angles C4'-P-C4' energy: -41.489 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -46.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -620.215909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.215909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.215909 (E_RNA) where: Base-Base interactions energy: -424.926 where: short stacking energy: -177.083 Base-Backbone interact. energy: -0.520 local terms energy: -194.769932 where: bonds (distance) C4'-P energy: -34.473 bonds (distance) P-C4' energy: -40.066 flat angles C4'-P-C4' energy: -39.313 flat angles P-C4'-P energy: -29.426 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: 7, replica: 4 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -511.068295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.068295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.068295 (E_RNA) where: Base-Base interactions energy: -331.807 where: short stacking energy: -154.137 Base-Backbone interact. energy: -1.239 local terms energy: -178.021841 where: bonds (distance) C4'-P energy: -39.159 bonds (distance) P-C4' energy: -31.255 flat angles C4'-P-C4' energy: -40.916 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -40.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -511.603097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.603097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.603097 (E_RNA) where: Base-Base interactions energy: -330.725 where: short stacking energy: -160.781 Base-Backbone interact. energy: -0.131 local terms energy: -180.747573 where: bonds (distance) C4'-P energy: -42.287 bonds (distance) P-C4' energy: -35.376 flat angles C4'-P-C4' energy: -37.004 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -41.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -457.136052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.136052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.136052 (E_RNA) where: Base-Base interactions energy: -311.584 where: short stacking energy: -120.761 Base-Backbone interact. energy: -1.153 local terms energy: -144.399481 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -44.377 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -25.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -397.153429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.153429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.153429 (E_RNA) where: Base-Base interactions energy: -258.799 where: short stacking energy: -114.354 Base-Backbone interact. energy: -1.355 local terms energy: -137.000184 where: bonds (distance) C4'-P energy: -34.832 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -18.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -703.367720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.367720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.367720 (E_RNA) where: Base-Base interactions energy: -491.583 where: short stacking energy: -191.265 Base-Backbone interact. energy: -0.464 local terms energy: -211.320177 where: bonds (distance) C4'-P energy: -37.314 bonds (distance) P-C4' energy: -37.798 flat angles C4'-P-C4' energy: -42.116 flat angles P-C4'-P energy: -35.506 tors. eta vs tors. theta energy: -58.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -674.448397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.448397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.448397 (E_RNA) where: Base-Base interactions energy: -466.247 where: short stacking energy: -202.262 Base-Backbone interact. energy: -0.260 local terms energy: -207.940910 where: bonds (distance) C4'-P energy: -36.311 bonds (distance) P-C4' energy: -37.797 flat angles C4'-P-C4' energy: -44.565 flat angles P-C4'-P energy: -33.062 tors. eta vs tors. theta energy: -56.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -654.694731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.694731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.694731 (E_RNA) where: Base-Base interactions energy: -463.796 where: short stacking energy: -189.594 Base-Backbone interact. energy: -0.107 local terms energy: -190.791505 where: bonds (distance) C4'-P energy: -37.238 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -38.568 flat angles P-C4'-P energy: -34.094 tors. eta vs tors. theta energy: -50.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -647.418485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.418485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.418485 (E_RNA) where: Base-Base interactions energy: -450.491 where: short stacking energy: -170.133 Base-Backbone interact. energy: -0.141 local terms energy: -196.786223 where: bonds (distance) C4'-P energy: -34.751 bonds (distance) P-C4' energy: -32.713 flat angles C4'-P-C4' energy: -41.674 flat angles P-C4'-P energy: -32.122 tors. eta vs tors. theta energy: -55.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -606.566702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.566702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.566702 (E_RNA) where: Base-Base interactions energy: -427.862 where: short stacking energy: -181.517 Base-Backbone interact. energy: -1.123 local terms energy: -177.581189 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -35.853 flat angles C4'-P-C4' energy: -47.046 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -632.491718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.491718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.491718 (E_RNA) where: Base-Base interactions energy: -448.127 where: short stacking energy: -175.890 Base-Backbone interact. energy: 2.395 local terms energy: -186.759906 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -42.105 flat angles P-C4'-P energy: -37.900 tors. eta vs tors. theta energy: -50.870 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: 4 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -495.950309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.950309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.950309 (E_RNA) where: Base-Base interactions energy: -333.055 where: short stacking energy: -156.944 Base-Backbone interact. energy: -1.208 local terms energy: -161.687845 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -42.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -516.780996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.780996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.780996 (E_RNA) where: Base-Base interactions energy: -348.871 where: short stacking energy: -149.569 Base-Backbone interact. energy: -0.669 local terms energy: -167.241152 where: bonds (distance) C4'-P energy: -34.306 bonds (distance) P-C4' energy: -35.554 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -46.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -457.827117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.827117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.827117 (E_RNA) where: Base-Base interactions energy: -305.468 where: short stacking energy: -134.500 Base-Backbone interact. energy: 0.138 local terms energy: -152.497304 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -38.298 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -35.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -414.555310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.555310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.555310 (E_RNA) where: Base-Base interactions energy: -277.519 where: short stacking energy: -122.033 Base-Backbone interact. energy: -0.239 local terms energy: -136.797557 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -34.252 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -17.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -708.181213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.181213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.181213 (E_RNA) where: Base-Base interactions energy: -497.210 where: short stacking energy: -205.901 Base-Backbone interact. energy: -1.088 local terms energy: -209.882680 where: bonds (distance) C4'-P energy: -34.341 bonds (distance) P-C4' energy: -41.905 flat angles C4'-P-C4' energy: -44.411 flat angles P-C4'-P energy: -33.563 tors. eta vs tors. theta energy: -55.662 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: 262 Temperature: 0.950000 Total energy: -687.240861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.240861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.240861 (E_RNA) where: Base-Base interactions energy: -484.300 where: short stacking energy: -201.657 Base-Backbone interact. energy: 0.394 local terms energy: -203.335141 where: bonds (distance) C4'-P energy: -43.614 bonds (distance) P-C4' energy: -37.733 flat angles C4'-P-C4' energy: -40.232 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -56.756 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: 9 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -669.793798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.793798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.793798 (E_RNA) where: Base-Base interactions energy: -469.450 where: short stacking energy: -190.092 Base-Backbone interact. energy: -0.334 local terms energy: -200.009899 where: bonds (distance) C4'-P energy: -37.520 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -45.561 flat angles P-C4'-P energy: -30.558 tors. eta vs tors. theta energy: -55.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -635.872000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.872000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.872000 (E_RNA) where: Base-Base interactions energy: -441.270 where: short stacking energy: -182.739 Base-Backbone interact. energy: 1.215 local terms energy: -195.816620 where: bonds (distance) C4'-P energy: -40.847 bonds (distance) P-C4' energy: -37.421 flat angles C4'-P-C4' energy: -43.788 flat angles P-C4'-P energy: -27.574 tors. eta vs tors. theta energy: -46.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -644.404909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.404909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.404909 (E_RNA) where: Base-Base interactions energy: -450.093 where: short stacking energy: -179.637 Base-Backbone interact. energy: -0.649 local terms energy: -193.663391 where: bonds (distance) C4'-P energy: -39.378 bonds (distance) P-C4' energy: -39.029 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -31.068 tors. eta vs tors. theta energy: -49.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -627.591859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.591859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.591859 (E_RNA) where: Base-Base interactions energy: -438.641 where: short stacking energy: -179.348 Base-Backbone interact. energy: -0.408 local terms energy: -188.542903 where: bonds (distance) C4'-P energy: -37.702 bonds (distance) P-C4' energy: -39.994 flat angles C4'-P-C4' energy: -37.757 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -508.129993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.129993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.129993 (E_RNA) where: Base-Base interactions energy: -353.446 where: short stacking energy: -144.382 Base-Backbone interact. energy: 0.064 local terms energy: -154.748308 where: bonds (distance) C4'-P energy: -33.859 bonds (distance) P-C4' energy: -36.135 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -39.056 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: 2 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -471.127261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.127261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.127261 (E_RNA) where: Base-Base interactions energy: -322.444 where: short stacking energy: -136.682 Base-Backbone interact. energy: -0.168 local terms energy: -148.514958 where: bonds (distance) C4'-P energy: -34.902 bonds (distance) P-C4' energy: -32.743 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -37.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -472.647827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.647827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.647827 (E_RNA) where: Base-Base interactions energy: -339.274 where: short stacking energy: -152.236 Base-Backbone interact. energy: -0.100 local terms energy: -133.273467 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -35.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -435.958919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.958919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.958919 (E_RNA) where: Base-Base interactions energy: -287.274 where: short stacking energy: -124.834 Base-Backbone interact. energy: -1.012 local terms energy: -147.673223 where: bonds (distance) C4'-P energy: -34.799 bonds (distance) P-C4' energy: -36.369 flat angles C4'-P-C4' energy: -35.064 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -27.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -686.721233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.721233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.721233 (E_RNA) where: Base-Base interactions energy: -481.354 where: short stacking energy: -190.938 Base-Backbone interact. energy: -0.363 local terms energy: -205.004859 where: bonds (distance) C4'-P energy: -36.952 bonds (distance) P-C4' energy: -40.673 flat angles C4'-P-C4' energy: -42.684 flat angles P-C4'-P energy: -30.127 tors. eta vs tors. theta energy: -54.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -684.716844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.716844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.716844 (E_RNA) where: Base-Base interactions energy: -474.774 where: short stacking energy: -193.190 Base-Backbone interact. energy: 0.758 local terms energy: -210.701117 where: bonds (distance) C4'-P energy: -40.261 bonds (distance) P-C4' energy: -40.932 flat angles C4'-P-C4' energy: -43.242 flat angles P-C4'-P energy: -30.565 tors. eta vs tors. theta energy: -55.701 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: 7 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -677.163227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.163227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.163227 (E_RNA) where: Base-Base interactions energy: -479.487 where: short stacking energy: -199.287 Base-Backbone interact. energy: 2.848 local terms energy: -200.525075 where: bonds (distance) C4'-P energy: -34.142 bonds (distance) P-C4' energy: -42.366 flat angles C4'-P-C4' energy: -41.790 flat angles P-C4'-P energy: -28.560 tors. eta vs tors. theta energy: -53.667 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: 3 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -641.648517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.648517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.648517 (E_RNA) where: Base-Base interactions energy: -462.505 where: short stacking energy: -184.178 Base-Backbone interact. energy: 0.139 local terms energy: -179.283077 where: bonds (distance) C4'-P energy: -39.341 bonds (distance) P-C4' energy: -34.416 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -48.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -635.668041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.668041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.668041 (E_RNA) where: Base-Base interactions energy: -444.551 where: short stacking energy: -187.471 Base-Backbone interact. energy: -0.950 local terms energy: -190.167017 where: bonds (distance) C4'-P energy: -34.285 bonds (distance) P-C4' energy: -34.621 flat angles C4'-P-C4' energy: -38.294 flat angles P-C4'-P energy: -31.049 tors. eta vs tors. theta energy: -51.918 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: 8 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -621.731937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.731937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.731937 (E_RNA) where: Base-Base interactions energy: -445.316 where: short stacking energy: -183.990 Base-Backbone interact. energy: -0.641 local terms energy: -175.774991 where: bonds (distance) C4'-P energy: -31.193 bonds (distance) P-C4' energy: -31.599 flat angles C4'-P-C4' energy: -35.944 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -55.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -501.740913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.740913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.740913 (E_RNA) where: Base-Base interactions energy: -338.613 where: short stacking energy: -151.721 Base-Backbone interact. energy: -1.115 local terms energy: -162.012287 where: bonds (distance) C4'-P energy: -30.339 bonds (distance) P-C4' energy: -36.847 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -37.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -517.861775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.861775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.861775 (E_RNA) where: Base-Base interactions energy: -343.866 where: short stacking energy: -156.688 Base-Backbone interact. energy: -0.329 local terms energy: -173.667031 where: bonds (distance) C4'-P energy: -35.098 bonds (distance) P-C4' energy: -32.692 flat angles C4'-P-C4' energy: -37.801 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -41.555 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: 2 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -445.770339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.770339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.770339 (E_RNA) where: Base-Base interactions energy: -298.704 where: short stacking energy: -134.529 Base-Backbone interact. energy: -0.364 local terms energy: -146.702783 where: bonds (distance) C4'-P energy: -37.035 bonds (distance) P-C4' energy: -35.877 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -28.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -438.855733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.855733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.855733 (E_RNA) where: Base-Base interactions energy: -290.368 where: short stacking energy: -112.114 Base-Backbone interact. energy: -0.088 local terms energy: -148.399308 where: bonds (distance) C4'-P energy: -33.511 bonds (distance) P-C4' energy: -42.710 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -25.658 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: 9 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -693.601092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.601092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.601092 (E_RNA) where: Base-Base interactions energy: -491.573 where: short stacking energy: -196.662 Base-Backbone interact. energy: -1.408 local terms energy: -200.620454 where: bonds (distance) C4'-P energy: -40.572 bonds (distance) P-C4' energy: -38.169 flat angles C4'-P-C4' energy: -40.979 flat angles P-C4'-P energy: -28.865 tors. eta vs tors. theta energy: -52.035 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: 2, replica: 10 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -677.832339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.832339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.832339 (E_RNA) where: Base-Base interactions energy: -484.895 where: short stacking energy: -189.795 Base-Backbone interact. energy: 0.399 local terms energy: -193.336196 where: bonds (distance) C4'-P energy: -36.625 bonds (distance) P-C4' energy: -38.372 flat angles C4'-P-C4' energy: -36.125 flat angles P-C4'-P energy: -27.814 tors. eta vs tors. theta energy: -54.400 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: 3 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -658.717611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.717611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.717611 (E_RNA) where: Base-Base interactions energy: -462.271 where: short stacking energy: -178.642 Base-Backbone interact. energy: -1.124 local terms energy: -195.321907 where: bonds (distance) C4'-P energy: -42.007 bonds (distance) P-C4' energy: -35.438 flat angles C4'-P-C4' energy: -38.977 flat angles P-C4'-P energy: -30.147 tors. eta vs tors. theta energy: -48.752 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: 4, replica: 7 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -649.592144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.592144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.592144 (E_RNA) where: Base-Base interactions energy: -447.257 where: short stacking energy: -185.033 Base-Backbone interact. energy: 0.453 local terms energy: -202.788882 where: bonds (distance) C4'-P energy: -35.589 bonds (distance) P-C4' energy: -35.539 flat angles C4'-P-C4' energy: -39.856 flat angles P-C4'-P energy: -31.508 tors. eta vs tors. theta energy: -60.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -620.807062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.807062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.807062 (E_RNA) where: Base-Base interactions energy: -425.734 where: short stacking energy: -168.966 Base-Backbone interact. energy: -1.336 local terms energy: -193.736906 where: bonds (distance) C4'-P energy: -38.237 bonds (distance) P-C4' energy: -41.870 flat angles C4'-P-C4' energy: -37.471 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -627.913915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.913915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.913915 (E_RNA) where: Base-Base interactions energy: -446.292 where: short stacking energy: -183.237 Base-Backbone interact. energy: -0.579 local terms energy: -181.043221 where: bonds (distance) C4'-P energy: -37.440 bonds (distance) P-C4' energy: -32.930 flat angles C4'-P-C4' energy: -38.254 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -51.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -509.220988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.220988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.220988 (E_RNA) where: Base-Base interactions energy: -348.172 where: short stacking energy: -148.371 Base-Backbone interact. energy: -0.162 local terms energy: -160.886997 where: bonds (distance) C4'-P energy: -36.571 bonds (distance) P-C4' energy: -37.183 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -29.140 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: 4 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -495.704975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.704975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.704975 (E_RNA) where: Base-Base interactions energy: -323.893 where: short stacking energy: -144.300 Base-Backbone interact. energy: 1.164 local terms energy: -172.976299 where: bonds (distance) C4'-P energy: -33.811 bonds (distance) P-C4' energy: -37.177 flat angles C4'-P-C4' energy: -39.308 flat angles P-C4'-P energy: -32.387 tors. eta vs tors. theta energy: -30.293 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: 5 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -437.628431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.628431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.628431 (E_RNA) where: Base-Base interactions energy: -296.967 where: short stacking energy: -123.079 Base-Backbone interact. energy: -0.520 local terms energy: -140.141731 where: bonds (distance) C4'-P energy: -31.856 bonds (distance) P-C4' energy: -33.435 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -27.970 tors. eta vs tors. theta energy: -17.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -435.916932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.916932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.916932 (E_RNA) where: Base-Base interactions energy: -283.887 where: short stacking energy: -135.693 Base-Backbone interact. energy: 2.667 local terms energy: -154.696708 where: bonds (distance) C4'-P energy: -37.324 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -36.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -701.839098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.839098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.839098 (E_RNA) where: Base-Base interactions energy: -497.909 where: short stacking energy: -195.381 Base-Backbone interact. energy: -0.268 local terms energy: -203.662209 where: bonds (distance) C4'-P energy: -35.370 bonds (distance) P-C4' energy: -38.271 flat angles C4'-P-C4' energy: -45.933 flat angles P-C4'-P energy: -29.585 tors. eta vs tors. theta energy: -54.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -680.333610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.333610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.333610 (E_RNA) where: Base-Base interactions energy: -476.295 where: short stacking energy: -185.535 Base-Backbone interact. energy: -0.521 local terms energy: -203.517140 where: bonds (distance) C4'-P energy: -41.648 bonds (distance) P-C4' energy: -39.016 flat angles C4'-P-C4' energy: -38.654 flat angles P-C4'-P energy: -29.246 tors. eta vs tors. theta energy: -54.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -645.829412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.829412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.829412 (E_RNA) where: Base-Base interactions energy: -442.819 where: short stacking energy: -188.049 Base-Backbone interact. energy: -0.467 local terms energy: -202.542981 where: bonds (distance) C4'-P energy: -33.186 bonds (distance) P-C4' energy: -42.384 flat angles C4'-P-C4' energy: -40.841 flat angles P-C4'-P energy: -35.047 tors. eta vs tors. theta energy: -51.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -619.218499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.218499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.218499 (E_RNA) where: Base-Base interactions energy: -434.279 where: short stacking energy: -166.247 Base-Backbone interact. energy: -0.419 local terms energy: -184.519960 where: bonds (distance) C4'-P energy: -35.963 bonds (distance) P-C4' energy: -39.145 flat angles C4'-P-C4' energy: -43.829 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -42.897 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: 5, replica: 7 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -629.137358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.137358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.137358 (E_RNA) where: Base-Base interactions energy: -442.515 where: short stacking energy: -189.776 Base-Backbone interact. energy: -0.149 local terms energy: -186.473146 where: bonds (distance) C4'-P energy: -37.507 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -37.323 flat angles P-C4'-P energy: -32.107 tors. eta vs tors. theta energy: -48.325 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: 6 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -595.630940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.630940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.630940 (E_RNA) where: Base-Base interactions energy: -408.499 where: short stacking energy: -170.620 Base-Backbone interact. energy: -0.932 local terms energy: -186.200691 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -37.363 flat angles C4'-P-C4' energy: -43.346 flat angles P-C4'-P energy: -34.631 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: 7, replica: 1 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -525.993142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.993142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.993142 (E_RNA) where: Base-Base interactions energy: -361.028 where: short stacking energy: -147.170 Base-Backbone interact. energy: 0.723 local terms energy: -165.687543 where: bonds (distance) C4'-P energy: -31.532 bonds (distance) P-C4' energy: -41.948 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -31.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -488.725963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.725963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.725963 (E_RNA) where: Base-Base interactions energy: -321.649 where: short stacking energy: -143.396 Base-Backbone interact. energy: -0.271 local terms energy: -166.806335 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -36.195 flat angles C4'-P-C4' energy: -37.948 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -38.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -399.646635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.646635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.646635 (E_RNA) where: Base-Base interactions energy: -253.169 where: short stacking energy: -113.593 Base-Backbone interact. energy: -0.176 local terms energy: -146.301982 where: bonds (distance) C4'-P energy: -33.375 bonds (distance) P-C4' energy: -36.595 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -21.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -427.954488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.954488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.954488 (E_RNA) where: Base-Base interactions energy: -275.462 where: short stacking energy: -125.008 Base-Backbone interact. energy: 1.172 local terms energy: -153.664963 where: bonds (distance) C4'-P energy: -32.642 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -41.920 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -31.643 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: 9 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -691.294871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.294871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.294871 (E_RNA) where: Base-Base interactions energy: -490.466 where: short stacking energy: -194.130 Base-Backbone interact. energy: 0.457 local terms energy: -201.285847 where: bonds (distance) C4'-P energy: -34.636 bonds (distance) P-C4' energy: -37.310 flat angles C4'-P-C4' energy: -46.386 flat angles P-C4'-P energy: -26.926 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: 2, replica: 10 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -682.649770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.649770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.649770 (E_RNA) where: Base-Base interactions energy: -479.992 where: short stacking energy: -185.883 Base-Backbone interact. energy: -0.740 local terms energy: -201.917493 where: bonds (distance) C4'-P energy: -35.984 bonds (distance) P-C4' energy: -39.457 flat angles C4'-P-C4' energy: -40.055 flat angles P-C4'-P energy: -32.423 tors. eta vs tors. theta energy: -53.998 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: 266 Temperature: 1.000000 Total energy: -649.864299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.864299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.864299 (E_RNA) where: Base-Base interactions energy: -453.427 where: short stacking energy: -184.792 Base-Backbone interact. energy: -0.411 local terms energy: -196.026488 where: bonds (distance) C4'-P energy: -37.463 bonds (distance) P-C4' energy: -35.977 flat angles C4'-P-C4' energy: -42.311 flat angles P-C4'-P energy: -33.020 tors. eta vs tors. theta energy: -47.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -635.867561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.867561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.867561 (E_RNA) where: Base-Base interactions energy: -450.566 where: short stacking energy: -183.420 Base-Backbone interact. energy: -0.492 local terms energy: -184.809743 where: bonds (distance) C4'-P energy: -35.813 bonds (distance) P-C4' energy: -37.376 flat angles C4'-P-C4' energy: -36.883 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -47.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -628.470914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.470914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.470914 (E_RNA) where: Base-Base interactions energy: -438.260 where: short stacking energy: -176.041 Base-Backbone interact. energy: -0.124 local terms energy: -190.086497 where: bonds (distance) C4'-P energy: -38.316 bonds (distance) P-C4' energy: -38.146 flat angles C4'-P-C4' energy: -35.332 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -56.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -574.861180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.861180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.861180 (E_RNA) where: Base-Base interactions energy: -390.100 where: short stacking energy: -155.404 Base-Backbone interact. energy: -0.695 local terms energy: -184.065924 where: bonds (distance) C4'-P energy: -36.837 bonds (distance) P-C4' energy: -38.767 flat angles C4'-P-C4' energy: -44.806 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -40.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -496.435906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.435906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.435906 (E_RNA) where: Base-Base interactions energy: -348.800 where: short stacking energy: -149.587 Base-Backbone interact. energy: -1.994 local terms energy: -145.642431 where: bonds (distance) C4'-P energy: -31.578 bonds (distance) P-C4' energy: -31.993 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -39.385 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: 8, replica: 4 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -471.986401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.986401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.986401 (E_RNA) where: Base-Base interactions energy: -299.527 where: short stacking energy: -136.560 Base-Backbone interact. energy: 1.997 local terms energy: -174.456686 where: bonds (distance) C4'-P energy: -34.476 bonds (distance) P-C4' energy: -33.889 flat angles C4'-P-C4' energy: -38.852 flat angles P-C4'-P energy: -31.242 tors. eta vs tors. theta energy: -35.997 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: 266 Temperature: 1.300000 Total energy: -447.213445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.213445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.213445 (E_RNA) where: Base-Base interactions energy: -288.492 where: short stacking energy: -130.357 Base-Backbone interact. energy: -0.416 local terms energy: -158.306281 where: bonds (distance) C4'-P energy: -32.932 bonds (distance) P-C4' energy: -35.052 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -39.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -360.191928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.191928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.191928 (E_RNA) where: Base-Base interactions energy: -231.816 where: short stacking energy: -86.037 Base-Backbone interact. energy: 1.348 local terms energy: -129.723778 where: bonds (distance) C4'-P energy: -35.354 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -13.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -681.669137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.669137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.669137 (E_RNA) where: Base-Base interactions energy: -487.410 where: short stacking energy: -200.398 Base-Backbone interact. energy: -0.775 local terms energy: -193.484114 where: bonds (distance) C4'-P energy: -38.599 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -39.469 flat angles P-C4'-P energy: -32.492 tors. eta vs tors. theta energy: -55.535 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: 3 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -651.878019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.878019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.878019 (E_RNA) where: Base-Base interactions energy: -453.813 where: short stacking energy: -192.819 Base-Backbone interact. energy: -1.644 local terms energy: -196.420570 where: bonds (distance) C4'-P energy: -34.621 bonds (distance) P-C4' energy: -39.651 flat angles C4'-P-C4' energy: -39.541 flat angles P-C4'-P energy: -30.086 tors. eta vs tors. theta energy: -52.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -660.714743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.714743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.714743 (E_RNA) where: Base-Base interactions energy: -466.893 where: short stacking energy: -195.471 Base-Backbone interact. energy: 0.829 local terms energy: -194.649965 where: bonds (distance) C4'-P energy: -39.843 bonds (distance) P-C4' energy: -39.370 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -28.843 tors. eta vs tors. theta energy: -52.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -628.574901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.574901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.574901 (E_RNA) where: Base-Base interactions energy: -435.068 where: short stacking energy: -177.511 Base-Backbone interact. energy: -0.052 local terms energy: -193.455242 where: bonds (distance) C4'-P energy: -42.253 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -41.504 flat angles P-C4'-P energy: -27.824 tors. eta vs tors. theta energy: -49.865 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: 267 Temperature: 1.100000 Total energy: -633.087635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.087635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.087635 (E_RNA) where: Base-Base interactions energy: -439.624 where: short stacking energy: -191.241 Base-Backbone interact. energy: -0.072 local terms energy: -193.391622 where: bonds (distance) C4'-P energy: -30.277 bonds (distance) P-C4' energy: -37.348 flat angles C4'-P-C4' energy: -43.480 flat angles P-C4'-P energy: -32.013 tors. eta vs tors. theta energy: -50.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -589.849239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.849239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.849239 (E_RNA) where: Base-Base interactions energy: -410.087 where: short stacking energy: -178.789 Base-Backbone interact. energy: 3.153 local terms energy: -182.915322 where: bonds (distance) C4'-P energy: -35.194 bonds (distance) P-C4' energy: -38.844 flat angles C4'-P-C4' energy: -38.890 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -45.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -525.577013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.577013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.577013 (E_RNA) where: Base-Base interactions energy: -360.404 where: short stacking energy: -153.797 Base-Backbone interact. energy: -0.299 local terms energy: -164.874399 where: bonds (distance) C4'-P energy: -36.318 bonds (distance) P-C4' energy: -35.070 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -39.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -470.425932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.425932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.425932 (E_RNA) where: Base-Base interactions energy: -318.306 where: short stacking energy: -132.443 Base-Backbone interact. energy: -0.177 local terms energy: -151.943441 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -32.566 flat angles C4'-P-C4' energy: -35.688 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -36.308 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: 4 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -475.750755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.750755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.750755 (E_RNA) where: Base-Base interactions energy: -324.519 where: short stacking energy: -157.663 Base-Backbone interact. energy: -0.792 local terms energy: -150.439864 where: bonds (distance) C4'-P energy: -38.416 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -35.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -358.114785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.114785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.114785 (E_RNA) where: Base-Base interactions energy: -233.662 where: short stacking energy: -104.012 Base-Backbone interact. energy: 2.181 local terms energy: -126.633666 where: bonds (distance) C4'-P energy: -35.902 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -14.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -701.372559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.372559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.372559 (E_RNA) where: Base-Base interactions energy: -496.199 where: short stacking energy: -207.890 Base-Backbone interact. energy: -0.011 local terms energy: -205.162580 where: bonds (distance) C4'-P energy: -31.410 bonds (distance) P-C4' energy: -41.035 flat angles C4'-P-C4' energy: -39.401 flat angles P-C4'-P energy: -32.186 tors. eta vs tors. theta energy: -61.130 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: 3 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -655.621033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.621033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.621033 (E_RNA) where: Base-Base interactions energy: -462.641 where: short stacking energy: -194.892 Base-Backbone interact. energy: -1.852 local terms energy: -191.127698 where: bonds (distance) C4'-P energy: -38.679 bonds (distance) P-C4' energy: -38.143 flat angles C4'-P-C4' energy: -41.531 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -51.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -651.410486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.410486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.410486 (E_RNA) where: Base-Base interactions energy: -466.603 where: short stacking energy: -187.851 Base-Backbone interact. energy: -0.367 local terms energy: -184.440887 where: bonds (distance) C4'-P energy: -31.241 bonds (distance) P-C4' energy: -38.649 flat angles C4'-P-C4' energy: -39.140 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -51.338 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: 10 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -648.442672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.442672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.442672 (E_RNA) where: Base-Base interactions energy: -458.632 where: short stacking energy: -184.368 Base-Backbone interact. energy: -0.080 local terms energy: -189.731134 where: bonds (distance) C4'-P energy: -31.350 bonds (distance) P-C4' energy: -30.926 flat angles C4'-P-C4' energy: -37.931 flat angles P-C4'-P energy: -34.045 tors. eta vs tors. theta energy: -55.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -614.318783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.318783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.318783 (E_RNA) where: Base-Base interactions energy: -424.525 where: short stacking energy: -174.258 Base-Backbone interact. energy: -0.222 local terms energy: -189.571939 where: bonds (distance) C4'-P energy: -32.676 bonds (distance) P-C4' energy: -39.422 flat angles C4'-P-C4' energy: -41.345 flat angles P-C4'-P energy: -23.001 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: 6, replica: 8 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -617.792731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.792731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.792731 (E_RNA) where: Base-Base interactions energy: -425.667 where: short stacking energy: -175.743 Base-Backbone interact. energy: -0.122 local terms energy: -192.003626 where: bonds (distance) C4'-P energy: -35.956 bonds (distance) P-C4' energy: -41.484 flat angles C4'-P-C4' energy: -41.456 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -51.771 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: 2 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -467.124015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.124015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.124015 (E_RNA) where: Base-Base interactions energy: -298.062 where: short stacking energy: -137.377 Base-Backbone interact. energy: -0.461 local terms energy: -168.600829 where: bonds (distance) C4'-P energy: -40.567 bonds (distance) P-C4' energy: -32.769 flat angles C4'-P-C4' energy: -34.642 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -36.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -510.362859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.362859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.362859 (E_RNA) where: Base-Base interactions energy: -359.461 where: short stacking energy: -145.785 Base-Backbone interact. energy: 0.348 local terms energy: -151.249649 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -36.295 flat angles P-C4'-P energy: -27.242 tors. eta vs tors. theta energy: -31.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -439.163803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.163803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.163803 (E_RNA) where: Base-Base interactions energy: -306.178 where: short stacking energy: -124.325 Base-Backbone interact. energy: -1.627 local terms energy: -131.358743 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -32.190 flat angles C4'-P-C4' energy: -36.364 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -23.795 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: 5 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -343.020931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.020931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.020931 (E_RNA) where: Base-Base interactions energy: -203.981 where: short stacking energy: -96.467 Base-Backbone interact. energy: -0.204 local terms energy: -138.835525 where: bonds (distance) C4'-P energy: -35.714 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -13.438 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: 9 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -697.567247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.567247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.567247 (E_RNA) where: Base-Base interactions energy: -477.165 where: short stacking energy: -198.387 Base-Backbone interact. energy: -1.679 local terms energy: -218.723995 where: bonds (distance) C4'-P energy: -40.632 bonds (distance) P-C4' energy: -43.852 flat angles C4'-P-C4' energy: -44.631 flat angles P-C4'-P energy: -29.374 tors. eta vs tors. theta energy: -60.235 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: 269 Temperature: 0.950000 Total energy: -658.434147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.434147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.434147 (E_RNA) where: Base-Base interactions energy: -456.611 where: short stacking energy: -195.504 Base-Backbone interact. energy: -1.739 local terms energy: -200.084168 where: bonds (distance) C4'-P energy: -37.829 bonds (distance) P-C4' energy: -40.197 flat angles C4'-P-C4' energy: -40.041 flat angles P-C4'-P energy: -31.385 tors. eta vs tors. theta energy: -50.633 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: 7 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -658.859282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.859282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.859282 (E_RNA) where: Base-Base interactions energy: -463.526 where: short stacking energy: -187.910 Base-Backbone interact. energy: 0.107 local terms energy: -195.439554 where: bonds (distance) C4'-P energy: -40.797 bonds (distance) P-C4' energy: -38.429 flat angles C4'-P-C4' energy: -46.633 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -44.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -649.953794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.953794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.953794 (E_RNA) where: Base-Base interactions energy: -466.142 where: short stacking energy: -188.319 Base-Backbone interact. energy: 2.024 local terms energy: -185.835587 where: bonds (distance) C4'-P energy: -35.665 bonds (distance) P-C4' energy: -32.008 flat angles C4'-P-C4' energy: -39.820 flat angles P-C4'-P energy: -29.556 tors. eta vs tors. theta energy: -48.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -636.834582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.834582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.834582 (E_RNA) where: Base-Base interactions energy: -445.583 where: short stacking energy: -186.725 Base-Backbone interact. energy: 0.512 local terms energy: -191.764199 where: bonds (distance) C4'-P energy: -33.195 bonds (distance) P-C4' energy: -44.173 flat angles C4'-P-C4' energy: -38.249 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -50.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -621.297471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.297471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.297471 (E_RNA) where: Base-Base interactions energy: -420.553 where: short stacking energy: -179.135 Base-Backbone interact. energy: -0.391 local terms energy: -200.353163 where: bonds (distance) C4'-P energy: -41.258 bonds (distance) P-C4' energy: -31.817 flat angles C4'-P-C4' energy: -39.860 flat angles P-C4'-P energy: -29.528 tors. eta vs tors. theta energy: -57.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -462.309845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.309845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.309845 (E_RNA) where: Base-Base interactions energy: -284.435 where: short stacking energy: -139.060 Base-Backbone interact. energy: -0.331 local terms energy: -177.543958 where: bonds (distance) C4'-P energy: -38.180 bonds (distance) P-C4' energy: -38.221 flat angles C4'-P-C4' energy: -36.210 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -38.360 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: 4 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -489.351504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.351504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.351504 (E_RNA) where: Base-Base interactions energy: -341.762 where: short stacking energy: -139.137 Base-Backbone interact. energy: -2.490 local terms energy: -145.099934 where: bonds (distance) C4'-P energy: -35.610 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -42.056 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -30.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -465.076244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.076244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.076244 (E_RNA) where: Base-Base interactions energy: -319.603 where: short stacking energy: -135.452 Base-Backbone interact. energy: -1.460 local terms energy: -144.012972 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -32.893 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -33.045 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: 10, replica: 5 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -339.653945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.653945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.653945 (E_RNA) where: Base-Base interactions energy: -217.085 where: short stacking energy: -87.064 Base-Backbone interact. energy: 3.836 local terms energy: -126.404051 where: bonds (distance) C4'-P energy: -32.889 bonds (distance) P-C4' energy: -35.307 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -7.586 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: 9 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -692.986879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.986879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.986879 (E_RNA) where: Base-Base interactions energy: -481.424 where: short stacking energy: -202.255 Base-Backbone interact. energy: -1.579 local terms energy: -209.984198 where: bonds (distance) C4'-P energy: -44.428 bonds (distance) P-C4' energy: -42.676 flat angles C4'-P-C4' energy: -40.504 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -59.757 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: 2, replica: 3 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -653.401356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.401356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.401356 (E_RNA) where: Base-Base interactions energy: -447.912 where: short stacking energy: -183.593 Base-Backbone interact. energy: -1.066 local terms energy: -204.423380 where: bonds (distance) C4'-P energy: -39.216 bonds (distance) P-C4' energy: -41.035 flat angles C4'-P-C4' energy: -39.082 flat angles P-C4'-P energy: -34.249 tors. eta vs tors. theta energy: -50.842 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: 3, replica: 7 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -664.912647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.912647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.912647 (E_RNA) where: Base-Base interactions energy: -456.271 where: short stacking energy: -189.518 Base-Backbone interact. energy: -1.163 local terms energy: -207.478501 where: bonds (distance) C4'-P energy: -42.403 bonds (distance) P-C4' energy: -39.937 flat angles C4'-P-C4' energy: -40.831 flat angles P-C4'-P energy: -31.998 tors. eta vs tors. theta energy: -52.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -640.038011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.038011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.038011 (E_RNA) where: Base-Base interactions energy: -455.546 where: short stacking energy: -188.894 Base-Backbone interact. energy: -0.969 local terms energy: -183.522285 where: bonds (distance) C4'-P energy: -35.843 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -40.417 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -49.691 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: 5, replica: 10 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -640.141553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.141553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.141553 (E_RNA) where: Base-Base interactions energy: -449.075 where: short stacking energy: -182.471 Base-Backbone interact. energy: -0.192 local terms energy: -190.874220 where: bonds (distance) C4'-P energy: -36.020 bonds (distance) P-C4' energy: -35.148 flat angles C4'-P-C4' energy: -35.685 flat angles P-C4'-P energy: -30.823 tors. eta vs tors. theta energy: -53.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -614.428970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.428970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.428970 (E_RNA) where: Base-Base interactions energy: -430.898 where: short stacking energy: -168.997 Base-Backbone interact. energy: 0.548 local terms energy: -184.078866 where: bonds (distance) C4'-P energy: -39.950 bonds (distance) P-C4' energy: -31.616 flat angles C4'-P-C4' energy: -35.429 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -50.894 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: 7, replica: 4 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -536.288000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.288000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.288000 (E_RNA) where: Base-Base interactions energy: -357.165 where: short stacking energy: -157.637 Base-Backbone interact. energy: -0.126 local terms energy: -178.996902 where: bonds (distance) C4'-P energy: -40.669 bonds (distance) P-C4' energy: -33.225 flat angles C4'-P-C4' energy: -36.166 flat angles P-C4'-P energy: -26.969 tors. eta vs tors. theta energy: -41.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -455.438933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.438933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.438933 (E_RNA) where: Base-Base interactions energy: -294.894 where: short stacking energy: -130.635 Base-Backbone interact. energy: -0.556 local terms energy: -159.988751 where: bonds (distance) C4'-P energy: -37.268 bonds (distance) P-C4' energy: -33.674 flat angles C4'-P-C4' energy: -42.146 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -30.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -462.111198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.111198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.111198 (E_RNA) where: Base-Base interactions energy: -314.302 where: short stacking energy: -138.277 Base-Backbone interact. energy: -1.592 local terms energy: -146.216776 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -23.693 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: 10, replica: 5 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -310.623638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.623638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.623638 (E_RNA) where: Base-Base interactions energy: -188.002 where: short stacking energy: -88.243 Base-Backbone interact. energy: -0.953 local terms energy: -121.668050 where: bonds (distance) C4'-P energy: -33.947 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -17.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -697.904717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.904717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.904717 (E_RNA) where: Base-Base interactions energy: -495.928 where: short stacking energy: -206.351 Base-Backbone interact. energy: -0.597 local terms energy: -201.379693 where: bonds (distance) C4'-P energy: -34.531 bonds (distance) P-C4' energy: -36.174 flat angles C4'-P-C4' energy: -36.947 flat angles P-C4'-P energy: -33.380 tors. eta vs tors. theta energy: -60.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -665.834026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.834026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.834026 (E_RNA) where: Base-Base interactions energy: -464.435 where: short stacking energy: -196.738 Base-Backbone interact. energy: -0.768 local terms energy: -200.630538 where: bonds (distance) C4'-P energy: -36.629 bonds (distance) P-C4' energy: -44.494 flat angles C4'-P-C4' energy: -43.171 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -51.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -647.897563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.897563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.897563 (E_RNA) where: Base-Base interactions energy: -451.628 where: short stacking energy: -187.563 Base-Backbone interact. energy: -0.287 local terms energy: -195.982347 where: bonds (distance) C4'-P energy: -28.882 bonds (distance) P-C4' energy: -41.978 flat angles C4'-P-C4' energy: -41.618 flat angles P-C4'-P energy: -32.568 tors. eta vs tors. theta energy: -50.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -636.174212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.174212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.174212 (E_RNA) where: Base-Base interactions energy: -441.838 where: short stacking energy: -179.038 Base-Backbone interact. energy: -1.446 local terms energy: -192.890761 where: bonds (distance) C4'-P energy: -36.836 bonds (distance) P-C4' energy: -39.590 flat angles C4'-P-C4' energy: -45.195 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -46.091 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: 5, replica: 6 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -647.590069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.590069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.590069 (E_RNA) where: Base-Base interactions energy: -457.835 where: short stacking energy: -190.266 Base-Backbone interact. energy: -0.163 local terms energy: -189.592585 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -37.676 flat angles C4'-P-C4' energy: -40.535 flat angles P-C4'-P energy: -33.801 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -590.551381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.551381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.551381 (E_RNA) where: Base-Base interactions energy: -419.054 where: short stacking energy: -178.970 Base-Backbone interact. energy: -0.564 local terms energy: -170.933593 where: bonds (distance) C4'-P energy: -32.584 bonds (distance) P-C4' energy: -36.680 flat angles C4'-P-C4' energy: -36.582 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -44.982 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: 4 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -534.645791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.645791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.645791 (E_RNA) where: Base-Base interactions energy: -360.356 where: short stacking energy: -151.446 Base-Backbone interact. energy: 1.821 local terms energy: -176.110799 where: bonds (distance) C4'-P energy: -38.064 bonds (distance) P-C4' energy: -37.680 flat angles C4'-P-C4' energy: -37.073 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -43.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -464.678339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.678339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.678339 (E_RNA) where: Base-Base interactions energy: -315.678 where: short stacking energy: -133.113 Base-Backbone interact. energy: 2.162 local terms energy: -151.162218 where: bonds (distance) C4'-P energy: -31.448 bonds (distance) P-C4' energy: -35.167 flat angles C4'-P-C4' energy: -38.348 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -28.132 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: 2 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -438.484319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.484319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.484319 (E_RNA) where: Base-Base interactions energy: -298.605 where: short stacking energy: -142.919 Base-Backbone interact. energy: -0.543 local terms energy: -139.336347 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -35.849 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -28.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -303.859665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.859665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.859665 (E_RNA) where: Base-Base interactions energy: -175.636 where: short stacking energy: -93.150 Base-Backbone interact. energy: -1.102 local terms energy: -127.121912 where: bonds (distance) C4'-P energy: -29.827 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -35.334 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -15.883 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: 7 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -680.708942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.708942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.708942 (E_RNA) where: Base-Base interactions energy: -467.122 where: short stacking energy: -195.355 Base-Backbone interact. energy: -2.164 local terms energy: -211.422795 where: bonds (distance) C4'-P energy: -44.309 bonds (distance) P-C4' energy: -34.747 flat angles C4'-P-C4' energy: -45.655 flat angles P-C4'-P energy: -33.851 tors. eta vs tors. theta energy: -52.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -664.177170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.177170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.177170 (E_RNA) where: Base-Base interactions energy: -460.641 where: short stacking energy: -201.612 Base-Backbone interact. energy: -0.220 local terms energy: -203.315769 where: bonds (distance) C4'-P energy: -34.907 bonds (distance) P-C4' energy: -35.260 flat angles C4'-P-C4' energy: -45.314 flat angles P-C4'-P energy: -28.838 tors. eta vs tors. theta energy: -58.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -652.327805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.327805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.327805 (E_RNA) where: Base-Base interactions energy: -457.114 where: short stacking energy: -176.623 Base-Backbone interact. energy: -0.612 local terms energy: -194.601936 where: bonds (distance) C4'-P energy: -37.959 bonds (distance) P-C4' energy: -37.117 flat angles C4'-P-C4' energy: -39.901 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -54.133 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: 3 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -633.040532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.040532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.040532 (E_RNA) where: Base-Base interactions energy: -440.056 where: short stacking energy: -181.633 Base-Backbone interact. energy: -0.895 local terms energy: -192.089396 where: bonds (distance) C4'-P energy: -36.737 bonds (distance) P-C4' energy: -38.528 flat angles C4'-P-C4' energy: -41.350 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -51.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -632.311020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.311020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.311020 (E_RNA) where: Base-Base interactions energy: -454.842 where: short stacking energy: -190.751 Base-Backbone interact. energy: 2.690 local terms energy: -180.159340 where: bonds (distance) C4'-P energy: -33.936 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -38.493 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -53.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -619.524761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.524761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.524761 (E_RNA) where: Base-Base interactions energy: -429.186 where: short stacking energy: -177.652 Base-Backbone interact. energy: -0.330 local terms energy: -190.008398 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -42.921 flat angles C4'-P-C4' energy: -43.157 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -51.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -480.028009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.028009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.028009 (E_RNA) where: Base-Base interactions energy: -316.728 where: short stacking energy: -141.016 Base-Backbone interact. energy: -0.939 local terms energy: -162.360661 where: bonds (distance) C4'-P energy: -33.607 bonds (distance) P-C4' energy: -34.010 flat angles C4'-P-C4' energy: -38.261 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -31.096 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: 4 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -488.598572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.598572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.598572 (E_RNA) where: Base-Base interactions energy: -338.167 where: short stacking energy: -147.073 Base-Backbone interact. energy: -0.858 local terms energy: -149.574039 where: bonds (distance) C4'-P energy: -30.157 bonds (distance) P-C4' energy: -38.644 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -34.385 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: 2 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -448.685379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.685379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.685379 (E_RNA) where: Base-Base interactions energy: -291.352 where: short stacking energy: -129.046 Base-Backbone interact. energy: -0.502 local terms energy: -156.831424 where: bonds (distance) C4'-P energy: -34.285 bonds (distance) P-C4' energy: -37.644 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -19.338 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: 10, replica: 5 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -326.328909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.328909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.328909 (E_RNA) where: Base-Base interactions energy: -185.584 where: short stacking energy: -82.615 Base-Backbone interact. energy: -0.836 local terms energy: -139.909315 where: bonds (distance) C4'-P energy: -30.423 bonds (distance) P-C4' energy: -37.063 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -28.219 tors. eta vs tors. theta energy: -12.729 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: 1, replica: 7 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -691.319562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.319562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.319562 (E_RNA) where: Base-Base interactions energy: -480.415 where: short stacking energy: -206.736 Base-Backbone interact. energy: -0.623 local terms energy: -210.282087 where: bonds (distance) C4'-P energy: -41.378 bonds (distance) P-C4' energy: -35.560 flat angles C4'-P-C4' energy: -45.913 flat angles P-C4'-P energy: -31.202 tors. eta vs tors. theta energy: -56.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -671.145571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.145571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.145571 (E_RNA) where: Base-Base interactions energy: -475.352 where: short stacking energy: -191.570 Base-Backbone interact. energy: 1.697 local terms energy: -197.491179 where: bonds (distance) C4'-P energy: -42.720 bonds (distance) P-C4' energy: -41.182 flat angles C4'-P-C4' energy: -40.540 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -48.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -650.558431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.558431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.558431 (E_RNA) where: Base-Base interactions energy: -452.264 where: short stacking energy: -180.759 Base-Backbone interact. energy: -0.843 local terms energy: -197.451592 where: bonds (distance) C4'-P energy: -39.980 bonds (distance) P-C4' energy: -43.013 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -30.657 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -637.963572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.963572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.963572 (E_RNA) where: Base-Base interactions energy: -451.941 where: short stacking energy: -178.887 Base-Backbone interact. energy: -2.628 local terms energy: -183.394630 where: bonds (distance) C4'-P energy: -31.163 bonds (distance) P-C4' energy: -37.969 flat angles C4'-P-C4' energy: -38.853 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -617.545652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.545652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.545652 (E_RNA) where: Base-Base interactions energy: -440.345 where: short stacking energy: -186.690 Base-Backbone interact. energy: -0.613 local terms energy: -176.587175 where: bonds (distance) C4'-P energy: -33.494 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -43.291 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -46.676 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: 6, replica: 8 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -614.167400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.167400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.167400 (E_RNA) where: Base-Base interactions energy: -423.804 where: short stacking energy: -165.182 Base-Backbone interact. energy: -0.510 local terms energy: -189.853595 where: bonds (distance) C4'-P energy: -31.368 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -45.036 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -57.497 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: 1 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -486.815395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.815395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.815395 (E_RNA) where: Base-Base interactions energy: -322.010 where: short stacking energy: -141.187 Base-Backbone interact. energy: 2.962 local terms energy: -167.767594 where: bonds (distance) C4'-P energy: -36.761 bonds (distance) P-C4' energy: -39.158 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -33.199 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: 2 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -448.430432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.430432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.430432 (E_RNA) where: Base-Base interactions energy: -300.613 where: short stacking energy: -126.807 Base-Backbone interact. energy: -0.668 local terms energy: -147.149708 where: bonds (distance) C4'-P energy: -35.837 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -35.750 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -32.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -460.021747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.021747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.021747 (E_RNA) where: Base-Base interactions energy: -319.681 where: short stacking energy: -141.910 Base-Backbone interact. energy: -0.535 local terms energy: -139.806140 where: bonds (distance) C4'-P energy: -29.465 bonds (distance) P-C4' energy: -36.265 flat angles C4'-P-C4' energy: -21.377 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -30.477 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: 5 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -317.138084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.138084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.138084 (E_RNA) where: Base-Base interactions energy: -191.050 where: short stacking energy: -95.744 Base-Backbone interact. energy: 0.005 local terms energy: -126.093577 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -34.145 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -12.515 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: 9 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -686.080539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.080539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.080539 (E_RNA) where: Base-Base interactions energy: -486.137 where: short stacking energy: -202.628 Base-Backbone interact. energy: -1.159 local terms energy: -198.784418 where: bonds (distance) C4'-P energy: -34.906 bonds (distance) P-C4' energy: -39.801 flat angles C4'-P-C4' energy: -44.143 flat angles P-C4'-P energy: -27.317 tors. eta vs tors. theta energy: -52.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -661.503997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.503997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.503997 (E_RNA) where: Base-Base interactions energy: -472.575 where: short stacking energy: -194.762 Base-Backbone interact. energy: 0.183 local terms energy: -189.111830 where: bonds (distance) C4'-P energy: -38.994 bonds (distance) P-C4' energy: -36.075 flat angles C4'-P-C4' energy: -42.796 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -51.186 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: 3 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -659.572313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.572313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.572313 (E_RNA) where: Base-Base interactions energy: -465.586 where: short stacking energy: -191.982 Base-Backbone interact. energy: -0.121 local terms energy: -193.865180 where: bonds (distance) C4'-P energy: -35.496 bonds (distance) P-C4' energy: -44.196 flat angles C4'-P-C4' energy: -38.469 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -53.437 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: 10 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -630.843634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.843634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.843634 (E_RNA) where: Base-Base interactions energy: -452.351 where: short stacking energy: -185.195 Base-Backbone interact. energy: 0.682 local terms energy: -179.175218 where: bonds (distance) C4'-P energy: -38.464 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -36.862 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -48.283 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: 8 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -619.204407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.204407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.204407 (E_RNA) where: Base-Base interactions energy: -425.067 where: short stacking energy: -178.028 Base-Backbone interact. energy: -0.861 local terms energy: -193.275495 where: bonds (distance) C4'-P energy: -36.285 bonds (distance) P-C4' energy: -34.189 flat angles C4'-P-C4' energy: -39.711 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -56.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -626.644464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.644464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.644464 (E_RNA) where: Base-Base interactions energy: -434.181 where: short stacking energy: -178.082 Base-Backbone interact. energy: -0.313 local terms energy: -192.151127 where: bonds (distance) C4'-P energy: -37.492 bonds (distance) P-C4' energy: -40.790 flat angles C4'-P-C4' energy: -41.234 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -53.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -497.149909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.149909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.149909 (E_RNA) where: Base-Base interactions energy: -333.622 where: short stacking energy: -146.380 Base-Backbone interact. energy: -1.686 local terms energy: -161.842331 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -39.469 flat angles C4'-P-C4' energy: -37.224 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -33.098 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: 8, replica: 2 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -456.721743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.721743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.721743 (E_RNA) where: Base-Base interactions energy: -309.069 where: short stacking energy: -146.218 Base-Backbone interact. energy: -0.061 local terms energy: -147.591867 where: bonds (distance) C4'-P energy: -32.752 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -36.526 flat angles P-C4'-P energy: -18.480 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: 9, replica: 4 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -456.780824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.780824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.780824 (E_RNA) where: Base-Base interactions energy: -301.533 where: short stacking energy: -137.715 Base-Backbone interact. energy: -0.698 local terms energy: -154.549728 where: bonds (distance) C4'-P energy: -31.369 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -36.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -326.745980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.745980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.745980 (E_RNA) where: Base-Base interactions energy: -198.729 where: short stacking energy: -77.160 Base-Backbone interact. energy: -0.949 local terms energy: -127.068330 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -35.117 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -30.397 tors. eta vs tors. theta energy: -4.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -679.559062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.559062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.559062 (E_RNA) where: Base-Base interactions energy: -490.094 where: short stacking energy: -194.094 Base-Backbone interact. energy: -0.358 local terms energy: -189.107624 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -40.419 flat angles C4'-P-C4' energy: -36.714 flat angles P-C4'-P energy: -30.247 tors. eta vs tors. theta energy: -51.382 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: 2, replica: 3 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -675.636687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.636687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.636687 (E_RNA) where: Base-Base interactions energy: -469.166 where: short stacking energy: -187.706 Base-Backbone interact. energy: -0.243 local terms energy: -206.227502 where: bonds (distance) C4'-P energy: -41.187 bonds (distance) P-C4' energy: -42.645 flat angles C4'-P-C4' energy: -42.689 flat angles P-C4'-P energy: -28.386 tors. eta vs tors. theta energy: -51.320 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: 3, replica: 7 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -652.057190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.057190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.057190 (E_RNA) where: Base-Base interactions energy: -462.850 where: short stacking energy: -185.309 Base-Backbone interact. energy: -1.068 local terms energy: -188.138695 where: bonds (distance) C4'-P energy: -35.315 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -41.225 flat angles P-C4'-P energy: -29.657 tors. eta vs tors. theta energy: -50.041 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: 10 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -635.602807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.602807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.602807 (E_RNA) where: Base-Base interactions energy: -449.867 where: short stacking energy: -170.630 Base-Backbone interact. energy: -0.783 local terms energy: -184.953600 where: bonds (distance) C4'-P energy: -32.218 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -42.637 flat angles P-C4'-P energy: -33.771 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -606.376972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.376972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.376972 (E_RNA) where: Base-Base interactions energy: -428.498 where: short stacking energy: -166.056 Base-Backbone interact. energy: -0.363 local terms energy: -177.515799 where: bonds (distance) C4'-P energy: -31.342 bonds (distance) P-C4' energy: -43.627 flat angles C4'-P-C4' energy: -37.385 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -40.343 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: 6 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -593.313306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.313306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.313306 (E_RNA) where: Base-Base interactions energy: -424.127 where: short stacking energy: -165.417 Base-Backbone interact. energy: 1.443 local terms energy: -170.629165 where: bonds (distance) C4'-P energy: -30.865 bonds (distance) P-C4' energy: -40.330 flat angles C4'-P-C4' energy: -41.350 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -39.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -493.634507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.634507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.634507 (E_RNA) where: Base-Base interactions energy: -357.453 where: short stacking energy: -158.579 Base-Backbone interact. energy: -0.367 local terms energy: -135.814788 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -40.816 flat angles P-C4'-P energy: -7.990 tors. eta vs tors. theta energy: -36.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -485.970209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.970209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.970209 (E_RNA) where: Base-Base interactions energy: -324.287 where: short stacking energy: -140.773 Base-Backbone interact. energy: -0.788 local terms energy: -160.894923 where: bonds (distance) C4'-P energy: -33.631 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -39.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -438.762671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.762671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.762671 (E_RNA) where: Base-Base interactions energy: -284.110 where: short stacking energy: -128.135 Base-Backbone interact. energy: -0.978 local terms energy: -153.674562 where: bonds (distance) C4'-P energy: -34.435 bonds (distance) P-C4' energy: -36.050 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -30.342 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: 5 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -339.529483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.529483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.529483 (E_RNA) where: Base-Base interactions energy: -210.289 where: short stacking energy: -99.194 Base-Backbone interact. energy: -0.321 local terms energy: -128.919417 where: bonds (distance) C4'-P energy: -33.181 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -16.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -683.200728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.200728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.200728 (E_RNA) where: Base-Base interactions energy: -479.231 where: short stacking energy: -204.403 Base-Backbone interact. energy: -1.676 local terms energy: -202.293144 where: bonds (distance) C4'-P energy: -43.109 bonds (distance) P-C4' energy: -35.348 flat angles C4'-P-C4' energy: -37.567 flat angles P-C4'-P energy: -28.104 tors. eta vs tors. theta energy: -58.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -676.490870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.490870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.490870 (E_RNA) where: Base-Base interactions energy: -479.672 where: short stacking energy: -204.393 Base-Backbone interact. energy: -0.607 local terms energy: -196.212218 where: bonds (distance) C4'-P energy: -38.258 bonds (distance) P-C4' energy: -32.919 flat angles C4'-P-C4' energy: -37.752 flat angles P-C4'-P energy: -34.700 tors. eta vs tors. theta energy: -52.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -640.643522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.643522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.643522 (E_RNA) where: Base-Base interactions energy: -450.586 where: short stacking energy: -193.278 Base-Backbone interact. energy: -0.318 local terms energy: -189.739310 where: bonds (distance) C4'-P energy: -34.270 bonds (distance) P-C4' energy: -32.911 flat angles C4'-P-C4' energy: -40.108 flat angles P-C4'-P energy: -30.047 tors. eta vs tors. theta energy: -52.403 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: 4, replica: 7 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -629.910644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.910644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.910644 (E_RNA) where: Base-Base interactions energy: -443.902 where: short stacking energy: -175.295 Base-Backbone interact. energy: -1.132 local terms energy: -184.876314 where: bonds (distance) C4'-P energy: -40.650 bonds (distance) P-C4' energy: -32.236 flat angles C4'-P-C4' energy: -36.140 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -639.647330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.647330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.647330 (E_RNA) where: Base-Base interactions energy: -444.434 where: short stacking energy: -168.730 Base-Backbone interact. energy: -1.411 local terms energy: -193.801940 where: bonds (distance) C4'-P energy: -40.998 bonds (distance) P-C4' energy: -37.568 flat angles C4'-P-C4' energy: -41.093 flat angles P-C4'-P energy: -24.596 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: 6 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -598.713538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.713538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.713538 (E_RNA) where: Base-Base interactions energy: -428.431 where: short stacking energy: -167.182 Base-Backbone interact. energy: 0.818 local terms energy: -171.100596 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -38.271 flat angles C4'-P-C4' energy: -39.252 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -43.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -490.799696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.799696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.799696 (E_RNA) where: Base-Base interactions energy: -345.431 where: short stacking energy: -150.030 Base-Backbone interact. energy: 0.642 local terms energy: -146.010589 where: bonds (distance) C4'-P energy: -31.867 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -37.380 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -34.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -475.277359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.277359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.277359 (E_RNA) where: Base-Base interactions energy: -312.765 where: short stacking energy: -129.249 Base-Backbone interact. energy: -1.467 local terms energy: -161.046168 where: bonds (distance) C4'-P energy: -34.608 bonds (distance) P-C4' energy: -31.345 flat angles C4'-P-C4' energy: -36.506 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -36.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -423.129774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.129774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.129774 (E_RNA) where: Base-Base interactions energy: -291.065 where: short stacking energy: -119.530 Base-Backbone interact. energy: -0.766 local terms energy: -131.299061 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -37.092 flat angles C4'-P-C4' energy: -21.826 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -30.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -336.254006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.254006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.254006 (E_RNA) where: Base-Base interactions energy: -203.552 where: short stacking energy: -106.054 Base-Backbone interact. energy: -0.416 local terms energy: -132.286125 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -35.672 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -25.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -679.391864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.391864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.391864 (E_RNA) where: Base-Base interactions energy: -474.163 where: short stacking energy: -195.955 Base-Backbone interact. energy: -0.876 local terms energy: -204.352336 where: bonds (distance) C4'-P energy: -38.550 bonds (distance) P-C4' energy: -39.801 flat angles C4'-P-C4' energy: -43.929 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -58.870 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: 2, replica: 10 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -661.468014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.468014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.468014 (E_RNA) where: Base-Base interactions energy: -466.293 where: short stacking energy: -203.798 Base-Backbone interact. energy: -0.855 local terms energy: -194.319916 where: bonds (distance) C4'-P energy: -34.227 bonds (distance) P-C4' energy: -34.048 flat angles C4'-P-C4' energy: -40.470 flat angles P-C4'-P energy: -29.090 tors. eta vs tors. theta energy: -56.485 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: 277 Temperature: 1.000000 Total energy: -646.170528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.170528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.170528 (E_RNA) where: Base-Base interactions energy: -452.483 where: short stacking energy: -181.087 Base-Backbone interact. energy: -2.464 local terms energy: -191.223127 where: bonds (distance) C4'-P energy: -39.121 bonds (distance) P-C4' energy: -35.051 flat angles C4'-P-C4' energy: -41.344 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -51.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -652.137715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.137715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.137715 (E_RNA) where: Base-Base interactions energy: -460.828 where: short stacking energy: -196.912 Base-Backbone interact. energy: -0.111 local terms energy: -191.198344 where: bonds (distance) C4'-P energy: -41.075 bonds (distance) P-C4' energy: -31.641 flat angles C4'-P-C4' energy: -45.053 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -53.399 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: 7 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -633.891263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.891263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.891263 (E_RNA) where: Base-Base interactions energy: -440.529 where: short stacking energy: -180.710 Base-Backbone interact. energy: -0.371 local terms energy: -192.990852 where: bonds (distance) C4'-P energy: -42.497 bonds (distance) P-C4' energy: -36.070 flat angles C4'-P-C4' energy: -39.118 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -51.866 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: 6, replica: 6 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -585.632917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.632917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.632917 (E_RNA) where: Base-Base interactions energy: -412.132 where: short stacking energy: -167.747 Base-Backbone interact. energy: -2.674 local terms energy: -170.826866 where: bonds (distance) C4'-P energy: -35.740 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -40.913 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -42.122 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: 1 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -513.330609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.330609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.330609 (E_RNA) where: Base-Base interactions energy: -358.203 where: short stacking energy: -148.818 Base-Backbone interact. energy: -0.248 local terms energy: -154.879890 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -38.537 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -35.494 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: 2 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -463.408070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.408070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.408070 (E_RNA) where: Base-Base interactions energy: -302.831 where: short stacking energy: -130.831 Base-Backbone interact. energy: -1.089 local terms energy: -159.488500 where: bonds (distance) C4'-P energy: -34.490 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -34.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -411.062791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.062791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.062791 (E_RNA) where: Base-Base interactions energy: -269.536 where: short stacking energy: -116.968 Base-Backbone interact. energy: 0.364 local terms energy: -141.890875 where: bonds (distance) C4'-P energy: -35.192 bonds (distance) P-C4' energy: -36.564 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -18.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -309.412175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.412175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.412175 (E_RNA) where: Base-Base interactions energy: -183.568 where: short stacking energy: -90.198 Base-Backbone interact. energy: -0.665 local terms energy: -125.178761 where: bonds (distance) C4'-P energy: -37.008 bonds (distance) P-C4' energy: -34.245 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -2.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -672.422523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.422523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.422523 (E_RNA) where: Base-Base interactions energy: -479.984 where: short stacking energy: -210.419 Base-Backbone interact. energy: -0.792 local terms energy: -191.647076 where: bonds (distance) C4'-P energy: -31.907 bonds (distance) P-C4' energy: -37.898 flat angles C4'-P-C4' energy: -39.660 flat angles P-C4'-P energy: -27.100 tors. eta vs tors. theta energy: -55.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -659.005938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.005938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.005938 (E_RNA) where: Base-Base interactions energy: -459.891 where: short stacking energy: -195.074 Base-Backbone interact. energy: 2.363 local terms energy: -201.478098 where: bonds (distance) C4'-P energy: -35.515 bonds (distance) P-C4' energy: -39.328 flat angles C4'-P-C4' energy: -46.231 flat angles P-C4'-P energy: -27.873 tors. eta vs tors. theta energy: -52.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -656.577702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.577702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.577702 (E_RNA) where: Base-Base interactions energy: -453.449 where: short stacking energy: -182.547 Base-Backbone interact. energy: -0.898 local terms energy: -202.230769 where: bonds (distance) C4'-P energy: -40.264 bonds (distance) P-C4' energy: -35.529 flat angles C4'-P-C4' energy: -42.870 flat angles P-C4'-P energy: -27.849 tors. eta vs tors. theta energy: -55.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -645.477193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.477193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.477193 (E_RNA) where: Base-Base interactions energy: -457.906 where: short stacking energy: -186.385 Base-Backbone interact. energy: 0.836 local terms energy: -188.407300 where: bonds (distance) C4'-P energy: -32.461 bonds (distance) P-C4' energy: -35.573 flat angles C4'-P-C4' energy: -41.565 flat angles P-C4'-P energy: -28.639 tors. eta vs tors. theta energy: -50.169 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: 5, replica: 7 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -617.372904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.372904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.372904 (E_RNA) where: Base-Base interactions energy: -424.716 where: short stacking energy: -168.822 Base-Backbone interact. energy: -0.622 local terms energy: -192.034972 where: bonds (distance) C4'-P energy: -38.129 bonds (distance) P-C4' energy: -37.328 flat angles C4'-P-C4' energy: -40.315 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -51.543 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: 278 Temperature: 1.150000 Total energy: -585.563390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.563390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.563390 (E_RNA) where: Base-Base interactions energy: -407.549 where: short stacking energy: -161.757 Base-Backbone interact. energy: -1.584 local terms energy: -176.429814 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -35.927 flat angles C4'-P-C4' energy: -47.902 flat angles P-C4'-P energy: -29.880 tors. eta vs tors. theta energy: -39.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -515.496999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.496999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.496999 (E_RNA) where: Base-Base interactions energy: -354.981 where: short stacking energy: -154.200 Base-Backbone interact. energy: -0.115 local terms energy: -160.400693 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -42.026 flat angles C4'-P-C4' energy: -38.631 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -39.422 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: 2 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -466.432818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.432818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.432818 (E_RNA) where: Base-Base interactions energy: -305.654 where: short stacking energy: -131.936 Base-Backbone interact. energy: -1.694 local terms energy: -159.085177 where: bonds (distance) C4'-P energy: -38.979 bonds (distance) P-C4' energy: -33.953 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -34.719 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: 4 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -436.062639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.062639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.062639 (E_RNA) where: Base-Base interactions energy: -279.674 where: short stacking energy: -141.348 Base-Backbone interact. energy: -0.428 local terms energy: -155.960414 where: bonds (distance) C4'-P energy: -29.747 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -38.906 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -32.863 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: 278 Temperature: 1.350000 Total energy: -325.450412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.450412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.450412 (E_RNA) where: Base-Base interactions energy: -177.570 where: short stacking energy: -95.272 Base-Backbone interact. energy: -0.346 local terms energy: -147.534511 where: bonds (distance) C4'-P energy: -38.445 bonds (distance) P-C4' energy: -32.250 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -22.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -683.829260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.829260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.829260 (E_RNA) where: Base-Base interactions energy: -481.233 where: short stacking energy: -183.646 Base-Backbone interact. energy: -0.291 local terms energy: -202.305349 where: bonds (distance) C4'-P energy: -42.364 bonds (distance) P-C4' energy: -37.529 flat angles C4'-P-C4' energy: -36.322 flat angles P-C4'-P energy: -34.529 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: 2, replica: 10 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -677.919706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.919706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.919706 (E_RNA) where: Base-Base interactions energy: -471.336 where: short stacking energy: -201.173 Base-Backbone interact. energy: -0.267 local terms energy: -206.316830 where: bonds (distance) C4'-P energy: -42.584 bonds (distance) P-C4' energy: -32.100 flat angles C4'-P-C4' energy: -44.002 flat angles P-C4'-P energy: -32.305 tors. eta vs tors. theta energy: -55.325 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: 8 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -660.596010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.596010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.596010 (E_RNA) where: Base-Base interactions energy: -469.103 where: short stacking energy: -195.105 Base-Backbone interact. energy: 1.942 local terms energy: -193.435780 where: bonds (distance) C4'-P energy: -39.834 bonds (distance) P-C4' energy: -32.706 flat angles C4'-P-C4' energy: -39.068 flat angles P-C4'-P energy: -27.569 tors. eta vs tors. theta energy: -54.259 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: 3 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -653.979210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.979210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.979210 (E_RNA) where: Base-Base interactions energy: -453.195 where: short stacking energy: -180.672 Base-Backbone interact. energy: -0.669 local terms energy: -200.114934 where: bonds (distance) C4'-P energy: -42.445 bonds (distance) P-C4' energy: -34.030 flat angles C4'-P-C4' energy: -45.662 flat angles P-C4'-P energy: -27.765 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -627.189483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.189483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.189483 (E_RNA) where: Base-Base interactions energy: -437.650 where: short stacking energy: -188.782 Base-Backbone interact. energy: 0.314 local terms energy: -189.853575 where: bonds (distance) C4'-P energy: -31.690 bonds (distance) P-C4' energy: -38.384 flat angles C4'-P-C4' energy: -37.234 flat angles P-C4'-P energy: -30.368 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: 6, replica: 6 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -606.098005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.098005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.098005 (E_RNA) where: Base-Base interactions energy: -427.395 where: short stacking energy: -168.786 Base-Backbone interact. energy: -0.903 local terms energy: -177.800345 where: bonds (distance) C4'-P energy: -39.681 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -40.606 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -40.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -495.844957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.844957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.844957 (E_RNA) where: Base-Base interactions energy: -329.710 where: short stacking energy: -139.807 Base-Backbone interact. energy: 0.987 local terms energy: -167.121832 where: bonds (distance) C4'-P energy: -34.818 bonds (distance) P-C4' energy: -38.677 flat angles C4'-P-C4' energy: -39.321 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -35.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -467.766986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.766986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.766986 (E_RNA) where: Base-Base interactions energy: -304.073 where: short stacking energy: -136.902 Base-Backbone interact. energy: -1.718 local terms energy: -161.976295 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -35.905 flat angles C4'-P-C4' energy: -41.487 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -37.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -450.437492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.437492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.437492 (E_RNA) where: Base-Base interactions energy: -299.636 where: short stacking energy: -135.283 Base-Backbone interact. energy: -0.818 local terms energy: -149.983258 where: bonds (distance) C4'-P energy: -31.377 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -34.620 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -32.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -361.682015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.682015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.682015 (E_RNA) where: Base-Base interactions energy: -248.335 where: short stacking energy: -122.383 Base-Backbone interact. energy: 0.067 local terms energy: -113.414445 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -33.941 flat angles C4'-P-C4' energy: -18.505 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -23.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -686.912742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.912742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.912742 (E_RNA) where: Base-Base interactions energy: -482.725 where: short stacking energy: -192.893 Base-Backbone interact. energy: -0.566 local terms energy: -203.621643 where: bonds (distance) C4'-P energy: -34.095 bonds (distance) P-C4' energy: -35.411 flat angles C4'-P-C4' energy: -46.407 flat angles P-C4'-P energy: -34.720 tors. eta vs tors. theta energy: -52.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -665.236197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.236197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.236197 (E_RNA) where: Base-Base interactions energy: -462.968 where: short stacking energy: -197.344 Base-Backbone interact. energy: -0.122 local terms energy: -202.145666 where: bonds (distance) C4'-P energy: -40.683 bonds (distance) P-C4' energy: -34.184 flat angles C4'-P-C4' energy: -42.098 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -58.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -662.264028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.264028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.264028 (E_RNA) where: Base-Base interactions energy: -456.053 where: short stacking energy: -190.833 Base-Backbone interact. energy: -0.568 local terms energy: -205.643242 where: bonds (distance) C4'-P energy: -37.884 bonds (distance) P-C4' energy: -37.856 flat angles C4'-P-C4' energy: -39.746 flat angles P-C4'-P energy: -35.770 tors. eta vs tors. theta energy: -54.388 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: 8 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -650.941907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.941907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.941907 (E_RNA) where: Base-Base interactions energy: -454.162 where: short stacking energy: -192.062 Base-Backbone interact. energy: -0.481 local terms energy: -196.299348 where: bonds (distance) C4'-P energy: -34.001 bonds (distance) P-C4' energy: -40.748 flat angles C4'-P-C4' energy: -41.495 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -57.829 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: 6 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -635.602100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.602100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.602100 (E_RNA) where: Base-Base interactions energy: -442.244 where: short stacking energy: -191.933 Base-Backbone interact. energy: -0.702 local terms energy: -192.656235 where: bonds (distance) C4'-P energy: -32.357 bonds (distance) P-C4' energy: -33.904 flat angles C4'-P-C4' energy: -42.718 flat angles P-C4'-P energy: -33.568 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -619.300269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.300269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.300269 (E_RNA) where: Base-Base interactions energy: -436.734 where: short stacking energy: -174.881 Base-Backbone interact. energy: -0.705 local terms energy: -181.860621 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -41.289 flat angles C4'-P-C4' energy: -37.369 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -47.927 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: 4 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -507.813185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.813185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.813185 (E_RNA) where: Base-Base interactions energy: -340.447 where: short stacking energy: -145.777 Base-Backbone interact. energy: -0.738 local terms energy: -166.628045 where: bonds (distance) C4'-P energy: -33.999 bonds (distance) P-C4' energy: -37.956 flat angles C4'-P-C4' energy: -37.967 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -34.620 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: 8, replica: 1 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -472.035925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.035925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.035925 (E_RNA) where: Base-Base interactions energy: -318.059 where: short stacking energy: -113.284 Base-Backbone interact. energy: -0.187 local terms energy: -153.789465 where: bonds (distance) C4'-P energy: -40.164 bonds (distance) P-C4' energy: -34.651 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -25.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -436.907435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.907435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.907435 (E_RNA) where: Base-Base interactions energy: -293.231 where: short stacking energy: -132.316 Base-Backbone interact. energy: -0.137 local terms energy: -143.539032 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -39.153 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -32.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -344.135843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.135843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.135843 (E_RNA) where: Base-Base interactions energy: -203.820 where: short stacking energy: -109.487 Base-Backbone interact. energy: -0.104 local terms energy: -140.212065 where: bonds (distance) C4'-P energy: -33.124 bonds (distance) P-C4' energy: -31.454 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -27.311 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: 1, replica: 9 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -693.496252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.496252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.496252 (E_RNA) where: Base-Base interactions energy: -482.042 where: short stacking energy: -194.278 Base-Backbone interact. energy: -2.103 local terms energy: -209.351181 where: bonds (distance) C4'-P energy: -35.961 bonds (distance) P-C4' energy: -39.101 flat angles C4'-P-C4' energy: -47.481 flat angles P-C4'-P energy: -30.700 tors. eta vs tors. theta energy: -56.108 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: 2, replica: 10 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -669.600292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.600292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.600292 (E_RNA) where: Base-Base interactions energy: -458.477 where: short stacking energy: -200.260 Base-Backbone interact. energy: 0.127 local terms energy: -211.250240 where: bonds (distance) C4'-P energy: -38.383 bonds (distance) P-C4' energy: -39.130 flat angles C4'-P-C4' energy: -44.967 flat angles P-C4'-P energy: -30.405 tors. eta vs tors. theta energy: -58.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -648.694618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.694618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.694618 (E_RNA) where: Base-Base interactions energy: -455.818 where: short stacking energy: -181.741 Base-Backbone interact. energy: -0.516 local terms energy: -192.359839 where: bonds (distance) C4'-P energy: -36.285 bonds (distance) P-C4' energy: -35.482 flat angles C4'-P-C4' energy: -41.110 flat angles P-C4'-P energy: -29.734 tors. eta vs tors. theta energy: -49.750 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: 4, replica: 8 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -650.432145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.432145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.432145 (E_RNA) where: Base-Base interactions energy: -451.532 where: short stacking energy: -173.966 Base-Backbone interact. energy: -0.186 local terms energy: -198.713545 where: bonds (distance) C4'-P energy: -38.223 bonds (distance) P-C4' energy: -42.836 flat angles C4'-P-C4' energy: -37.935 flat angles P-C4'-P energy: -30.531 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: 5, replica: 6 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -636.870043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.870043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.870043 (E_RNA) where: Base-Base interactions energy: -460.667 where: short stacking energy: -184.850 Base-Backbone interact. energy: 0.922 local terms energy: -177.125018 where: bonds (distance) C4'-P energy: -32.369 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -43.871 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -51.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -519.861335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.861335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.861335 (E_RNA) where: Base-Base interactions energy: -345.860 where: short stacking energy: -152.458 Base-Backbone interact. energy: -0.333 local terms energy: -173.667652 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -35.277 flat angles C4'-P-C4' energy: -41.090 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -41.071 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: 7 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -573.487674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.487674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.487674 (E_RNA) where: Base-Base interactions energy: -403.371 where: short stacking energy: -156.748 Base-Backbone interact. energy: 0.068 local terms energy: -170.184710 where: bonds (distance) C4'-P energy: -34.112 bonds (distance) P-C4' energy: -40.620 flat angles C4'-P-C4' energy: -39.101 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -37.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -509.664857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.664857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.664857 (E_RNA) where: Base-Base interactions energy: -363.591 where: short stacking energy: -155.271 Base-Backbone interact. energy: -0.755 local terms energy: -145.318342 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -35.397 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -40.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -437.749534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.749534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.749534 (E_RNA) where: Base-Base interactions energy: -286.309 where: short stacking energy: -124.183 Base-Backbone interact. energy: -0.177 local terms energy: -151.263208 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -32.092 flat angles C4'-P-C4' energy: -36.305 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -38.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -390.073257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.073257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.073257 (E_RNA) where: Base-Base interactions energy: -252.197 where: short stacking energy: -106.601 Base-Backbone interact. energy: -0.134 local terms energy: -137.742251 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -37.874 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -19.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -678.283153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.283153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.283153 (E_RNA) where: Base-Base interactions energy: -467.238 where: short stacking energy: -192.308 Base-Backbone interact. energy: -0.409 local terms energy: -210.636360 where: bonds (distance) C4'-P energy: -37.328 bonds (distance) P-C4' energy: -41.630 flat angles C4'-P-C4' energy: -40.571 flat angles P-C4'-P energy: -33.392 tors. eta vs tors. theta energy: -57.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -663.129315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.129315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.129315 (E_RNA) where: Base-Base interactions energy: -452.434 where: short stacking energy: -190.403 Base-Backbone interact. energy: -0.204 local terms energy: -210.491255 where: bonds (distance) C4'-P energy: -32.958 bonds (distance) P-C4' energy: -42.310 flat angles C4'-P-C4' energy: -44.456 flat angles P-C4'-P energy: -32.479 tors. eta vs tors. theta energy: -58.288 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: 3, replica: 8 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -670.499292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.499292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.499292 (E_RNA) where: Base-Base interactions energy: -470.225 where: short stacking energy: -185.056 Base-Backbone interact. energy: -0.961 local terms energy: -199.313755 where: bonds (distance) C4'-P energy: -39.060 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -40.344 flat angles P-C4'-P energy: -37.303 tors. eta vs tors. theta energy: -52.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -661.194476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.194476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.194476 (E_RNA) where: Base-Base interactions energy: -466.902 where: short stacking energy: -181.935 Base-Backbone interact. energy: -0.324 local terms energy: -193.968692 where: bonds (distance) C4'-P energy: -37.365 bonds (distance) P-C4' energy: -35.261 flat angles C4'-P-C4' energy: -35.410 flat angles P-C4'-P energy: -33.187 tors. eta vs tors. theta energy: -52.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -637.577884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.577884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.577884 (E_RNA) where: Base-Base interactions energy: -457.598 where: short stacking energy: -187.200 Base-Backbone interact. energy: -1.086 local terms energy: -178.893687 where: bonds (distance) C4'-P energy: -34.726 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -39.172 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -49.414 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: 4 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -545.548685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.548685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.548685 (E_RNA) where: Base-Base interactions energy: -366.774 where: short stacking energy: -162.683 Base-Backbone interact. energy: -1.640 local terms energy: -177.134489 where: bonds (distance) C4'-P energy: -38.003 bonds (distance) P-C4' energy: -37.037 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -26.419 tors. eta vs tors. theta energy: -42.374 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: 7 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -563.707815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.707815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.707815 (E_RNA) where: Base-Base interactions energy: -377.736 where: short stacking energy: -157.871 Base-Backbone interact. energy: -0.178 local terms energy: -185.793924 where: bonds (distance) C4'-P energy: -41.809 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -41.530 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -47.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -483.961554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.961554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.961554 (E_RNA) where: Base-Base interactions energy: -338.086 where: short stacking energy: -136.807 Base-Backbone interact. energy: -1.078 local terms energy: -144.797915 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -32.417 flat angles C4'-P-C4' energy: -39.411 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -30.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -431.836898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.836898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.836898 (E_RNA) where: Base-Base interactions energy: -282.193 where: short stacking energy: -124.373 Base-Backbone interact. energy: -0.442 local terms energy: -149.202277 where: bonds (distance) C4'-P energy: -31.110 bonds (distance) P-C4' energy: -31.584 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -29.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -369.721500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.721500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.721500 (E_RNA) where: Base-Base interactions energy: -215.368 where: short stacking energy: -87.477 Base-Backbone interact. energy: 0.237 local terms energy: -154.590726 where: bonds (distance) C4'-P energy: -41.432 bonds (distance) P-C4' energy: -38.215 flat angles C4'-P-C4' energy: -34.736 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -14.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -696.449531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.449531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.449531 (E_RNA) where: Base-Base interactions energy: -481.459 where: short stacking energy: -196.931 Base-Backbone interact. energy: -0.174 local terms energy: -214.816667 where: bonds (distance) C4'-P energy: -41.633 bonds (distance) P-C4' energy: -42.415 flat angles C4'-P-C4' energy: -40.689 flat angles P-C4'-P energy: -33.803 tors. eta vs tors. theta energy: -56.276 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: 8 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -675.557398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.557398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.557398 (E_RNA) where: Base-Base interactions energy: -480.551 where: short stacking energy: -185.961 Base-Backbone interact. energy: -2.190 local terms energy: -192.815984 where: bonds (distance) C4'-P energy: -40.748 bonds (distance) P-C4' energy: -34.427 flat angles C4'-P-C4' energy: -35.215 flat angles P-C4'-P energy: -31.697 tors. eta vs tors. theta energy: -50.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -645.750181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.750181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.750181 (E_RNA) where: Base-Base interactions energy: -453.406 where: short stacking energy: -189.980 Base-Backbone interact. energy: -0.505 local terms energy: -191.838412 where: bonds (distance) C4'-P energy: -34.239 bonds (distance) P-C4' energy: -37.310 flat angles C4'-P-C4' energy: -41.557 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -56.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -640.374246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.374246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.374246 (E_RNA) where: Base-Base interactions energy: -455.985 where: short stacking energy: -185.348 Base-Backbone interact. energy: 2.988 local terms energy: -187.376921 where: bonds (distance) C4'-P energy: -38.286 bonds (distance) P-C4' energy: -31.593 flat angles C4'-P-C4' energy: -43.042 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -47.144 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: 3 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -610.279401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.279401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.279401 (E_RNA) where: Base-Base interactions energy: -443.886 where: short stacking energy: -171.774 Base-Backbone interact. energy: 1.996 local terms energy: -168.389980 where: bonds (distance) C4'-P energy: -35.833 bonds (distance) P-C4' energy: -33.534 flat angles C4'-P-C4' energy: -37.295 flat angles P-C4'-P energy: -22.830 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: 6, replica: 7 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -587.419732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.419732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.419732 (E_RNA) where: Base-Base interactions energy: -419.990 where: short stacking energy: -167.257 Base-Backbone interact. energy: 0.023 local terms energy: -167.452519 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -38.878 flat angles P-C4'-P energy: -27.706 tors. eta vs tors. theta energy: -41.319 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: 4 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -509.218292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.218292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.218292 (E_RNA) where: Base-Base interactions energy: -345.000 where: short stacking energy: -158.036 Base-Backbone interact. energy: -1.719 local terms energy: -162.498885 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -36.422 flat angles C4'-P-C4' energy: -35.290 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -36.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -446.157514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.157514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.157514 (E_RNA) where: Base-Base interactions energy: -289.393 where: short stacking energy: -137.557 Base-Backbone interact. energy: -0.534 local terms energy: -156.231170 where: bonds (distance) C4'-P energy: -33.996 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -37.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -434.973492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.973492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.973492 (E_RNA) where: Base-Base interactions energy: -275.710 where: short stacking energy: -114.166 Base-Backbone interact. energy: -1.857 local terms energy: -157.406743 where: bonds (distance) C4'-P energy: -36.567 bonds (distance) P-C4' energy: -34.984 flat angles C4'-P-C4' energy: -35.811 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -29.457 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: 5 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -344.776987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.776987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.776987 (E_RNA) where: Base-Base interactions energy: -231.753 where: short stacking energy: -104.846 Base-Backbone interact. energy: 3.401 local terms energy: -116.425135 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -12.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -693.721886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.721886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.721886 (E_RNA) where: Base-Base interactions energy: -484.744 where: short stacking energy: -192.280 Base-Backbone interact. energy: -0.985 local terms energy: -207.992505 where: bonds (distance) C4'-P energy: -37.800 bonds (distance) P-C4' energy: -41.948 flat angles C4'-P-C4' energy: -45.597 flat angles P-C4'-P energy: -29.418 tors. eta vs tors. theta energy: -53.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -684.268579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.268579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.268579 (E_RNA) where: Base-Base interactions energy: -487.141 where: short stacking energy: -205.498 Base-Backbone interact. energy: -2.342 local terms energy: -194.785341 where: bonds (distance) C4'-P energy: -38.959 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -42.067 flat angles P-C4'-P energy: -27.318 tors. eta vs tors. theta energy: -55.648 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: 6 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -654.680045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.680045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.680045 (E_RNA) where: Base-Base interactions energy: -467.830 where: short stacking energy: -197.759 Base-Backbone interact. energy: 2.596 local terms energy: -189.446250 where: bonds (distance) C4'-P energy: -31.447 bonds (distance) P-C4' energy: -37.998 flat angles C4'-P-C4' energy: -39.684 flat angles P-C4'-P energy: -31.145 tors. eta vs tors. theta energy: -49.172 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: 10 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -641.515160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.515160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.515160 (E_RNA) where: Base-Base interactions energy: -447.063 where: short stacking energy: -199.952 Base-Backbone interact. energy: -0.663 local terms energy: -193.789936 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -42.238 flat angles C4'-P-C4' energy: -42.369 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -55.820 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: 5, replica: 3 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -623.338021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.338021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.338021 (E_RNA) where: Base-Base interactions energy: -440.846 where: short stacking energy: -165.615 Base-Backbone interact. energy: 0.592 local terms energy: -183.083857 where: bonds (distance) C4'-P energy: -34.323 bonds (distance) P-C4' energy: -37.169 flat angles C4'-P-C4' energy: -39.491 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -47.762 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: 7 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -598.586347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.586347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.586347 (E_RNA) where: Base-Base interactions energy: -412.942 where: short stacking energy: -170.211 Base-Backbone interact. energy: 2.204 local terms energy: -187.848116 where: bonds (distance) C4'-P energy: -33.317 bonds (distance) P-C4' energy: -32.894 flat angles C4'-P-C4' energy: -46.051 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -498.573333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.573333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.573333 (E_RNA) where: Base-Base interactions energy: -329.240 where: short stacking energy: -152.524 Base-Backbone interact. energy: -0.090 local terms energy: -169.243250 where: bonds (distance) C4'-P energy: -33.022 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -41.422 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -42.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -438.103567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.103567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.103567 (E_RNA) where: Base-Base interactions energy: -281.759 where: short stacking energy: -125.564 Base-Backbone interact. energy: -1.015 local terms energy: -155.329973 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -33.886 flat angles C4'-P-C4' energy: -36.792 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -35.195 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: 1 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -468.835630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.835630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.835630 (E_RNA) where: Base-Base interactions energy: -300.317 where: short stacking energy: -134.798 Base-Backbone interact. energy: -1.060 local terms energy: -167.458274 where: bonds (distance) C4'-P energy: -36.957 bonds (distance) P-C4' energy: -38.255 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -34.315 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: 5 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -380.296566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.296566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.296566 (E_RNA) where: Base-Base interactions energy: -248.586 where: short stacking energy: -104.512 Base-Backbone interact. energy: 0.039 local terms energy: -131.749365 where: bonds (distance) C4'-P energy: -31.422 bonds (distance) P-C4' energy: -32.431 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -17.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -691.757736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.757736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.757736 (E_RNA) where: Base-Base interactions energy: -480.606 where: short stacking energy: -203.710 Base-Backbone interact. energy: -0.393 local terms energy: -210.758460 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -40.881 flat angles C4'-P-C4' energy: -49.606 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -57.402 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: 8 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -670.271105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.271105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.271105 (E_RNA) where: Base-Base interactions energy: -464.156 where: short stacking energy: -184.060 Base-Backbone interact. energy: -0.861 local terms energy: -205.253526 where: bonds (distance) C4'-P energy: -39.001 bonds (distance) P-C4' energy: -39.674 flat angles C4'-P-C4' energy: -39.502 flat angles P-C4'-P energy: -28.644 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: 3, replica: 6 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -674.344394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.344394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.344394 (E_RNA) where: Base-Base interactions energy: -467.183 where: short stacking energy: -196.321 Base-Backbone interact. energy: -1.316 local terms energy: -205.845414 where: bonds (distance) C4'-P energy: -34.595 bonds (distance) P-C4' energy: -41.514 flat angles C4'-P-C4' energy: -45.975 flat angles P-C4'-P energy: -29.483 tors. eta vs tors. theta energy: -54.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -638.804008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.804008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.804008 (E_RNA) where: Base-Base interactions energy: -433.978 where: short stacking energy: -170.534 Base-Backbone interact. energy: -1.597 local terms energy: -203.228225 where: bonds (distance) C4'-P energy: -39.481 bonds (distance) P-C4' energy: -37.689 flat angles C4'-P-C4' energy: -40.125 flat angles P-C4'-P energy: -33.279 tors. eta vs tors. theta energy: -52.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -635.635142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.635142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.635142 (E_RNA) where: Base-Base interactions energy: -444.052 where: short stacking energy: -182.623 Base-Backbone interact. energy: -0.137 local terms energy: -191.446154 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -38.256 flat angles C4'-P-C4' energy: -37.755 flat angles P-C4'-P energy: -32.017 tors. eta vs tors. theta energy: -55.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -598.772299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.772299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.772299 (E_RNA) where: Base-Base interactions energy: -423.531 where: short stacking energy: -171.493 Base-Backbone interact. energy: -0.383 local terms energy: -174.858627 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -34.621 flat angles C4'-P-C4' energy: -40.593 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -47.318 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: 7, replica: 4 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -518.163198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.163198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.163198 (E_RNA) where: Base-Base interactions energy: -348.626 where: short stacking energy: -158.201 Base-Backbone interact. energy: -0.476 local terms energy: -169.060919 where: bonds (distance) C4'-P energy: -37.167 bonds (distance) P-C4' energy: -33.591 flat angles C4'-P-C4' energy: -36.020 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -43.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -466.946835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.946835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.946835 (E_RNA) where: Base-Base interactions energy: -298.339 where: short stacking energy: -142.776 Base-Backbone interact. energy: 1.214 local terms energy: -169.821882 where: bonds (distance) C4'-P energy: -35.668 bonds (distance) P-C4' energy: -35.339 flat angles C4'-P-C4' energy: -36.921 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -36.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -429.757937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.757937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.757937 (E_RNA) where: Base-Base interactions energy: -284.991 where: short stacking energy: -118.987 Base-Backbone interact. energy: -0.404 local terms energy: -144.363148 where: bonds (distance) C4'-P energy: -34.382 bonds (distance) P-C4' energy: -36.433 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -27.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -386.952113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.952113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.952113 (E_RNA) where: Base-Base interactions energy: -260.070 where: short stacking energy: -114.380 Base-Backbone interact. energy: -1.040 local terms energy: -125.842420 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -27.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -685.808391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.808391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.808391 (E_RNA) where: Base-Base interactions energy: -484.133 where: short stacking energy: -194.371 Base-Backbone interact. energy: -1.153 local terms energy: -200.523320 where: bonds (distance) C4'-P energy: -31.290 bonds (distance) P-C4' energy: -43.771 flat angles C4'-P-C4' energy: -44.434 flat angles P-C4'-P energy: -27.770 tors. eta vs tors. theta energy: -53.258 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: 8 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -663.278214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.278214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.278214 (E_RNA) where: Base-Base interactions energy: -456.758 where: short stacking energy: -182.016 Base-Backbone interact. energy: -0.116 local terms energy: -206.404369 where: bonds (distance) C4'-P energy: -40.754 bonds (distance) P-C4' energy: -39.021 flat angles C4'-P-C4' energy: -44.011 flat angles P-C4'-P energy: -30.896 tors. eta vs tors. theta energy: -51.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -669.686897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.686897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.686897 (E_RNA) where: Base-Base interactions energy: -465.806 where: short stacking energy: -209.646 Base-Backbone interact. energy: -0.376 local terms energy: -203.505578 where: bonds (distance) C4'-P energy: -37.900 bonds (distance) P-C4' energy: -36.716 flat angles C4'-P-C4' energy: -42.999 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -60.713 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: 4, replica: 6 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -648.967840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.967840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.967840 (E_RNA) where: Base-Base interactions energy: -469.328 where: short stacking energy: -205.011 Base-Backbone interact. energy: -0.540 local terms energy: -179.099986 where: bonds (distance) C4'-P energy: -29.971 bonds (distance) P-C4' energy: -33.777 flat angles C4'-P-C4' energy: -41.552 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -51.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -609.899883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.899883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.899883 (E_RNA) where: Base-Base interactions energy: -440.028 where: short stacking energy: -180.480 Base-Backbone interact. energy: -0.727 local terms energy: -169.144561 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -35.179 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -50.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -589.962287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.962287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.962287 (E_RNA) where: Base-Base interactions energy: -417.400 where: short stacking energy: -158.410 Base-Backbone interact. energy: 0.255 local terms energy: -172.817204 where: bonds (distance) C4'-P energy: -32.388 bonds (distance) P-C4' energy: -32.980 flat angles C4'-P-C4' energy: -36.227 flat angles P-C4'-P energy: -32.130 tors. eta vs tors. theta energy: -39.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -510.858607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.858607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.858607 (E_RNA) where: Base-Base interactions energy: -343.466 where: short stacking energy: -149.326 Base-Backbone interact. energy: -0.066 local terms energy: -167.326089 where: bonds (distance) C4'-P energy: -34.742 bonds (distance) P-C4' energy: -33.408 flat angles C4'-P-C4' energy: -37.675 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -35.287 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: 286 Temperature: 1.250000 Total energy: -464.728726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.728726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.728726 (E_RNA) where: Base-Base interactions energy: -287.765 where: short stacking energy: -129.506 Base-Backbone interact. energy: 0.863 local terms energy: -177.826539 where: bonds (distance) C4'-P energy: -42.835 bonds (distance) P-C4' energy: -43.644 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -30.590 tors. eta vs tors. theta energy: -27.260 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: 9, replica: 5 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -400.791403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.791403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.791403 (E_RNA) where: Base-Base interactions energy: -251.196 where: short stacking energy: -119.126 Base-Backbone interact. energy: -1.113 local terms energy: -148.482415 where: bonds (distance) C4'-P energy: -34.994 bonds (distance) P-C4' energy: -31.888 flat angles C4'-P-C4' energy: -37.208 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -27.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -420.840763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.840763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.840763 (E_RNA) where: Base-Base interactions energy: -288.485 where: short stacking energy: -124.529 Base-Backbone interact. energy: -0.412 local terms energy: -131.943673 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -25.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -694.182104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.182104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.182104 (E_RNA) where: Base-Base interactions energy: -484.336 where: short stacking energy: -189.787 Base-Backbone interact. energy: -0.728 local terms energy: -209.118357 where: bonds (distance) C4'-P energy: -36.317 bonds (distance) P-C4' energy: -44.119 flat angles C4'-P-C4' energy: -41.475 flat angles P-C4'-P energy: -30.732 tors. eta vs tors. theta energy: -56.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -679.670691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.670691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.670691 (E_RNA) where: Base-Base interactions energy: -476.459 where: short stacking energy: -210.408 Base-Backbone interact. energy: -0.009 local terms energy: -203.202461 where: bonds (distance) C4'-P energy: -39.896 bonds (distance) P-C4' energy: -37.644 flat angles C4'-P-C4' energy: -41.100 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -58.661 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: 3 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -659.547955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.547955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.547955 (E_RNA) where: Base-Base interactions energy: -461.399 where: short stacking energy: -186.081 Base-Backbone interact. energy: -0.024 local terms energy: -198.125503 where: bonds (distance) C4'-P energy: -37.192 bonds (distance) P-C4' energy: -41.365 flat angles C4'-P-C4' energy: -37.582 flat angles P-C4'-P energy: -30.290 tors. eta vs tors. theta energy: -51.696 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: 10 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -599.807211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.807211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.807211 (E_RNA) where: Base-Base interactions energy: -430.297 where: short stacking energy: -165.807 Base-Backbone interact. energy: -1.346 local terms energy: -168.164222 where: bonds (distance) C4'-P energy: -32.427 bonds (distance) P-C4' energy: -38.799 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -44.553 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: 5, replica: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -646.514522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.514522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.514522 (E_RNA) where: Base-Base interactions energy: -443.694 where: short stacking energy: -185.621 Base-Backbone interact. energy: -0.118 local terms energy: -202.702303 where: bonds (distance) C4'-P energy: -41.416 bonds (distance) P-C4' energy: -39.890 flat angles C4'-P-C4' energy: -37.711 flat angles P-C4'-P energy: -31.191 tors. eta vs tors. theta energy: -52.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -596.315045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.315045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.315045 (E_RNA) where: Base-Base interactions energy: -417.966 where: short stacking energy: -157.228 Base-Backbone interact. energy: -0.745 local terms energy: -177.603590 where: bonds (distance) C4'-P energy: -35.927 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -40.810 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -45.414 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: 7, replica: 4 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -529.091037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.091037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.091037 (E_RNA) where: Base-Base interactions energy: -357.919 where: short stacking energy: -158.908 Base-Backbone interact. energy: -0.844 local terms energy: -170.328472 where: bonds (distance) C4'-P energy: -31.835 bonds (distance) P-C4' energy: -33.920 flat angles C4'-P-C4' energy: -34.805 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -47.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -448.699710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.699710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.699710 (E_RNA) where: Base-Base interactions energy: -287.554 where: short stacking energy: -129.183 Base-Backbone interact. energy: -0.274 local terms energy: -160.871387 where: bonds (distance) C4'-P energy: -31.821 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -37.618 flat angles P-C4'-P energy: -27.985 tors. eta vs tors. theta energy: -34.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -440.999887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.999887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.999887 (E_RNA) where: Base-Base interactions energy: -285.560 where: short stacking energy: -133.728 Base-Backbone interact. energy: 1.653 local terms energy: -157.092719 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -33.815 flat angles C4'-P-C4' energy: -41.529 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -36.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -413.842326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.842326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.842326 (E_RNA) where: Base-Base interactions energy: -278.256 where: short stacking energy: -121.089 Base-Backbone interact. energy: 0.213 local terms energy: -135.799088 where: bonds (distance) C4'-P energy: -32.823 bonds (distance) P-C4' energy: -35.408 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -24.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -684.266964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.266964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.266964 (E_RNA) where: Base-Base interactions energy: -472.234 where: short stacking energy: -192.238 Base-Backbone interact. energy: -2.673 local terms energy: -209.359470 where: bonds (distance) C4'-P energy: -32.903 bonds (distance) P-C4' energy: -40.843 flat angles C4'-P-C4' energy: -42.030 flat angles P-C4'-P energy: -34.039 tors. eta vs tors. theta energy: -59.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -705.369874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.369874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.369874 (E_RNA) where: Base-Base interactions energy: -504.635 where: short stacking energy: -205.784 Base-Backbone interact. energy: -0.400 local terms energy: -200.334877 where: bonds (distance) C4'-P energy: -35.681 bonds (distance) P-C4' energy: -36.048 flat angles C4'-P-C4' energy: -42.711 flat angles P-C4'-P energy: -33.176 tors. eta vs tors. theta energy: -52.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -657.631167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.631167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.631167 (E_RNA) where: Base-Base interactions energy: -457.098 where: short stacking energy: -188.880 Base-Backbone interact. energy: -0.868 local terms energy: -199.665012 where: bonds (distance) C4'-P energy: -33.010 bonds (distance) P-C4' energy: -41.366 flat angles C4'-P-C4' energy: -42.756 flat angles P-C4'-P energy: -28.396 tors. eta vs tors. theta energy: -54.137 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: 288 Temperature: 1.050000 Total energy: -621.514606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.514606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.514606 (E_RNA) where: Base-Base interactions energy: -428.673 where: short stacking energy: -186.358 Base-Backbone interact. energy: -1.286 local terms energy: -191.555820 where: bonds (distance) C4'-P energy: -33.673 bonds (distance) P-C4' energy: -37.216 flat angles C4'-P-C4' energy: -37.586 flat angles P-C4'-P energy: -29.083 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: 5, replica: 7 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -627.295548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.295548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.295548 (E_RNA) where: Base-Base interactions energy: -443.308 where: short stacking energy: -184.985 Base-Backbone interact. energy: -0.440 local terms energy: -183.546811 where: bonds (distance) C4'-P energy: -34.755 bonds (distance) P-C4' energy: -38.572 flat angles C4'-P-C4' energy: -35.454 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -619.469186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.469186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.469186 (E_RNA) where: Base-Base interactions energy: -439.547 where: short stacking energy: -181.295 Base-Backbone interact. energy: -0.056 local terms energy: -179.866783 where: bonds (distance) C4'-P energy: -34.272 bonds (distance) P-C4' energy: -33.685 flat angles C4'-P-C4' energy: -35.969 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -514.147344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.147344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.147344 (E_RNA) where: Base-Base interactions energy: -350.877 where: short stacking energy: -159.344 Base-Backbone interact. energy: -0.539 local terms energy: -162.731181 where: bonds (distance) C4'-P energy: -32.828 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -38.911 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -37.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -467.704912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.704912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.704912 (E_RNA) where: Base-Base interactions energy: -301.360 where: short stacking energy: -131.313 Base-Backbone interact. energy: -0.137 local terms energy: -166.208864 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -34.167 flat angles C4'-P-C4' energy: -39.184 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -38.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -449.505256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.505256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.505256 (E_RNA) where: Base-Base interactions energy: -302.602 where: short stacking energy: -110.163 Base-Backbone interact. energy: -1.149 local terms energy: -145.754695 where: bonds (distance) C4'-P energy: -31.338 bonds (distance) P-C4' energy: -34.048 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -23.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -392.323528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.323528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.323528 (E_RNA) where: Base-Base interactions energy: -246.452 where: short stacking energy: -106.965 Base-Backbone interact. energy: 0.538 local terms energy: -146.409737 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -40.451 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -22.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -694.840751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.840751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.840751 (E_RNA) where: Base-Base interactions energy: -485.479 where: short stacking energy: -197.159 Base-Backbone interact. energy: -0.435 local terms energy: -208.927144 where: bonds (distance) C4'-P energy: -39.678 bonds (distance) P-C4' energy: -38.161 flat angles C4'-P-C4' energy: -41.217 flat angles P-C4'-P energy: -34.228 tors. eta vs tors. theta energy: -55.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -692.606504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.606504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.606504 (E_RNA) where: Base-Base interactions energy: -476.656 where: short stacking energy: -192.928 Base-Backbone interact. energy: -0.435 local terms energy: -215.515397 where: bonds (distance) C4'-P energy: -37.385 bonds (distance) P-C4' energy: -42.017 flat angles C4'-P-C4' energy: -43.968 flat angles P-C4'-P energy: -33.563 tors. eta vs tors. theta energy: -58.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -682.960716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.960716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.960716 (E_RNA) where: Base-Base interactions energy: -473.839 where: short stacking energy: -193.366 Base-Backbone interact. energy: -0.196 local terms energy: -208.925645 where: bonds (distance) C4'-P energy: -39.677 bonds (distance) P-C4' energy: -41.750 flat angles C4'-P-C4' energy: -39.651 flat angles P-C4'-P energy: -28.881 tors. eta vs tors. theta energy: -58.967 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: 4, replica: 7 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -647.448077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.448077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.448077 (E_RNA) where: Base-Base interactions energy: -446.883 where: short stacking energy: -170.792 Base-Backbone interact. energy: -1.158 local terms energy: -199.406626 where: bonds (distance) C4'-P energy: -42.809 bonds (distance) P-C4' energy: -38.357 flat angles C4'-P-C4' energy: -42.071 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -50.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -621.698732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.698732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.698732 (E_RNA) where: Base-Base interactions energy: -441.435 where: short stacking energy: -179.670 Base-Backbone interact. energy: 2.560 local terms energy: -182.823891 where: bonds (distance) C4'-P energy: -31.462 bonds (distance) P-C4' energy: -41.439 flat angles C4'-P-C4' energy: -38.090 flat angles P-C4'-P energy: -27.768 tors. eta vs tors. theta energy: -44.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -612.242832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.242832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.242832 (E_RNA) where: Base-Base interactions energy: -432.343 where: short stacking energy: -182.427 Base-Backbone interact. energy: -1.397 local terms energy: -178.503615 where: bonds (distance) C4'-P energy: -33.598 bonds (distance) P-C4' energy: -30.821 flat angles C4'-P-C4' energy: -40.787 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -52.883 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: 4 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -511.765102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.765102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.765102 (E_RNA) where: Base-Base interactions energy: -339.985 where: short stacking energy: -147.870 Base-Backbone interact. energy: -0.618 local terms energy: -171.162539 where: bonds (distance) C4'-P energy: -33.489 bonds (distance) P-C4' energy: -41.882 flat angles C4'-P-C4' energy: -35.655 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -35.358 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: 289 Temperature: 1.250000 Total energy: -465.545214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.545214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.545214 (E_RNA) where: Base-Base interactions energy: -296.946 where: short stacking energy: -132.676 Base-Backbone interact. energy: -0.385 local terms energy: -168.213933 where: bonds (distance) C4'-P energy: -33.913 bonds (distance) P-C4' energy: -35.798 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -29.605 tors. eta vs tors. theta energy: -37.067 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: 289 Temperature: 1.300000 Total energy: -428.983859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.983859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.983859 (E_RNA) where: Base-Base interactions energy: -271.931 where: short stacking energy: -133.200 Base-Backbone interact. energy: -1.338 local terms energy: -155.715180 where: bonds (distance) C4'-P energy: -29.801 bonds (distance) P-C4' energy: -36.574 flat angles C4'-P-C4' energy: -36.486 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -33.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -405.939787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.939787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.939787 (E_RNA) where: Base-Base interactions energy: -262.790 where: short stacking energy: -124.561 Base-Backbone interact. energy: -0.395 local terms energy: -142.754636 where: bonds (distance) C4'-P energy: -32.394 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -38.285 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -22.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -695.041213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.041213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.041213 (E_RNA) where: Base-Base interactions energy: -485.567 where: short stacking energy: -198.056 Base-Backbone interact. energy: -2.056 local terms energy: -207.418291 where: bonds (distance) C4'-P energy: -39.972 bonds (distance) P-C4' energy: -36.777 flat angles C4'-P-C4' energy: -44.798 flat angles P-C4'-P energy: -28.168 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: 2, replica: 8 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -677.075275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.075275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.075275 (E_RNA) where: Base-Base interactions energy: -483.059 where: short stacking energy: -190.150 Base-Backbone interact. energy: -0.389 local terms energy: -193.628061 where: bonds (distance) C4'-P energy: -33.955 bonds (distance) P-C4' energy: -36.855 flat angles C4'-P-C4' energy: -39.678 flat angles P-C4'-P energy: -30.587 tors. eta vs tors. theta energy: -52.553 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: 3, replica: 3 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -662.558509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.558509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.558509 (E_RNA) where: Base-Base interactions energy: -472.920 where: short stacking energy: -185.473 Base-Backbone interact. energy: -0.373 local terms energy: -189.265453 where: bonds (distance) C4'-P energy: -33.536 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -43.650 flat angles P-C4'-P energy: -28.210 tors. eta vs tors. theta energy: -53.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -647.544612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.544612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.544612 (E_RNA) where: Base-Base interactions energy: -450.778 where: short stacking energy: -196.838 Base-Backbone interact. energy: -1.138 local terms energy: -195.628558 where: bonds (distance) C4'-P energy: -37.460 bonds (distance) P-C4' energy: -39.492 flat angles C4'-P-C4' energy: -41.085 flat angles P-C4'-P energy: -29.712 tors. eta vs tors. theta energy: -47.879 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: 10 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -621.866180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.866180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.866180 (E_RNA) where: Base-Base interactions energy: -445.758 where: short stacking energy: -177.736 Base-Backbone interact. energy: -0.282 local terms energy: -175.825673 where: bonds (distance) C4'-P energy: -37.968 bonds (distance) P-C4' energy: -36.147 flat angles C4'-P-C4' energy: -35.021 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -607.708003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.708003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.708003 (E_RNA) where: Base-Base interactions energy: -438.962 where: short stacking energy: -176.158 Base-Backbone interact. energy: -0.389 local terms energy: -168.357205 where: bonds (distance) C4'-P energy: -32.824 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -36.406 flat angles P-C4'-P energy: -27.540 tors. eta vs tors. theta energy: -43.267 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: 7, replica: 4 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -498.735110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.735110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.735110 (E_RNA) where: Base-Base interactions energy: -325.308 where: short stacking energy: -143.812 Base-Backbone interact. energy: 2.155 local terms energy: -175.582235 where: bonds (distance) C4'-P energy: -34.196 bonds (distance) P-C4' energy: -38.598 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -29.959 tors. eta vs tors. theta energy: -43.396 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: 5 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -420.158454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.158454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.158454 (E_RNA) where: Base-Base interactions energy: -270.318 where: short stacking energy: -115.845 Base-Backbone interact. energy: -0.720 local terms energy: -149.120571 where: bonds (distance) C4'-P energy: -32.422 bonds (distance) P-C4' energy: -31.958 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -26.992 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: 9, replica: 1 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -420.339143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.339143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.339143 (E_RNA) where: Base-Base interactions energy: -262.384 where: short stacking energy: -125.295 Base-Backbone interact. energy: 0.362 local terms energy: -158.316601 where: bonds (distance) C4'-P energy: -32.467 bonds (distance) P-C4' energy: -32.374 flat angles C4'-P-C4' energy: -38.397 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -33.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -440.032815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.032815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.032815 (E_RNA) where: Base-Base interactions energy: -289.468 where: short stacking energy: -127.689 Base-Backbone interact. energy: 1.691 local terms energy: -152.255332 where: bonds (distance) C4'-P energy: -30.871 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -34.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -693.147789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.147789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.147789 (E_RNA) where: Base-Base interactions energy: -478.162 where: short stacking energy: -192.657 Base-Backbone interact. energy: -1.048 local terms energy: -213.937587 where: bonds (distance) C4'-P energy: -39.339 bonds (distance) P-C4' energy: -42.912 flat angles C4'-P-C4' energy: -45.012 flat angles P-C4'-P energy: -28.987 tors. eta vs tors. theta energy: -57.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -681.293822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.293822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.293822 (E_RNA) where: Base-Base interactions energy: -475.338 where: short stacking energy: -185.281 Base-Backbone interact. energy: -3.041 local terms energy: -202.913940 where: bonds (distance) C4'-P energy: -36.509 bonds (distance) P-C4' energy: -36.565 flat angles C4'-P-C4' energy: -41.432 flat angles P-C4'-P energy: -30.539 tors. eta vs tors. theta energy: -57.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -674.524116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.524116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.524116 (E_RNA) where: Base-Base interactions energy: -474.249 where: short stacking energy: -202.938 Base-Backbone interact. energy: -2.398 local terms energy: -197.877202 where: bonds (distance) C4'-P energy: -34.311 bonds (distance) P-C4' energy: -35.844 flat angles C4'-P-C4' energy: -43.010 flat angles P-C4'-P energy: -30.233 tors. eta vs tors. theta energy: -54.479 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: 4, replica: 7 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -629.092584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.092584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.092584 (E_RNA) where: Base-Base interactions energy: -441.256 where: short stacking energy: -195.904 Base-Backbone interact. energy: 0.039 local terms energy: -187.875880 where: bonds (distance) C4'-P energy: -32.625 bonds (distance) P-C4' energy: -38.689 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -28.348 tors. eta vs tors. theta energy: -53.756 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: 5, replica: 10 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -621.866237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.866237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.866237 (E_RNA) where: Base-Base interactions energy: -444.741 where: short stacking energy: -180.192 Base-Backbone interact. energy: -0.301 local terms energy: -176.823822 where: bonds (distance) C4'-P energy: -34.687 bonds (distance) P-C4' energy: -32.348 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -26.561 tors. eta vs tors. theta energy: -51.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -584.651387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.651387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.651387 (E_RNA) where: Base-Base interactions energy: -412.491 where: short stacking energy: -169.235 Base-Backbone interact. energy: 1.699 local terms energy: -173.859273 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -36.056 flat angles C4'-P-C4' energy: -37.261 flat angles P-C4'-P energy: -28.745 tors. eta vs tors. theta energy: -42.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -507.335373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.335373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.335373 (E_RNA) where: Base-Base interactions energy: -348.091 where: short stacking energy: -138.172 Base-Backbone interact. energy: 0.186 local terms energy: -159.430240 where: bonds (distance) C4'-P energy: -37.100 bonds (distance) P-C4' energy: -41.010 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -32.499 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: 1 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -446.988752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.988752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.988752 (E_RNA) where: Base-Base interactions energy: -298.372 where: short stacking energy: -125.158 Base-Backbone interact. energy: -0.804 local terms energy: -147.813439 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -35.145 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -30.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -403.887056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.887056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.887056 (E_RNA) where: Base-Base interactions energy: -266.621 where: short stacking energy: -123.905 Base-Backbone interact. energy: 0.443 local terms energy: -137.709165 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -38.602 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -27.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -394.562861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.562861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.562861 (E_RNA) where: Base-Base interactions energy: -248.819 where: short stacking energy: -95.036 Base-Backbone interact. energy: -1.176 local terms energy: -144.568072 where: bonds (distance) C4'-P energy: -36.164 bonds (distance) P-C4' energy: -32.980 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -24.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -693.220051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.220051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.220051 (E_RNA) where: Base-Base interactions energy: -491.440 where: short stacking energy: -208.504 Base-Backbone interact. energy: -0.234 local terms energy: -201.545849 where: bonds (distance) C4'-P energy: -37.643 bonds (distance) P-C4' energy: -38.535 flat angles C4'-P-C4' energy: -38.310 flat angles P-C4'-P energy: -32.500 tors. eta vs tors. theta energy: -54.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -685.914725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.914725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.914725 (E_RNA) where: Base-Base interactions energy: -486.335 where: short stacking energy: -212.158 Base-Backbone interact. energy: 0.604 local terms energy: -200.184341 where: bonds (distance) C4'-P energy: -32.671 bonds (distance) P-C4' energy: -37.168 flat angles C4'-P-C4' energy: -40.647 flat angles P-C4'-P energy: -29.055 tors. eta vs tors. theta energy: -60.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -663.072130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.072130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.072130 (E_RNA) where: Base-Base interactions energy: -474.277 where: short stacking energy: -190.777 Base-Backbone interact. energy: -1.538 local terms energy: -187.257191 where: bonds (distance) C4'-P energy: -38.568 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -35.935 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -59.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -653.304392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.304392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.304392 (E_RNA) where: Base-Base interactions energy: -461.870 where: short stacking energy: -176.330 Base-Backbone interact. energy: -0.372 local terms energy: -191.061487 where: bonds (distance) C4'-P energy: -41.671 bonds (distance) P-C4' energy: -32.742 flat angles C4'-P-C4' energy: -42.154 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -52.523 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: 6 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -599.130375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.130375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.130375 (E_RNA) where: Base-Base interactions energy: -412.739 where: short stacking energy: -164.236 Base-Backbone interact. energy: -0.293 local terms energy: -186.098623 where: bonds (distance) C4'-P energy: -37.813 bonds (distance) P-C4' energy: -41.289 flat angles C4'-P-C4' energy: -37.112 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -48.385 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: 10 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -606.395619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.395619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.395619 (E_RNA) where: Base-Base interactions energy: -450.796 where: short stacking energy: -177.588 Base-Backbone interact. energy: 0.405 local terms energy: -156.004083 where: bonds (distance) C4'-P energy: -30.678 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -35.717 flat angles P-C4'-P energy: -22.055 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: 4 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -531.873766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.873766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.873766 (E_RNA) where: Base-Base interactions energy: -350.575 where: short stacking energy: -150.362 Base-Backbone interact. energy: -0.120 local terms energy: -181.178407 where: bonds (distance) C4'-P energy: -35.091 bonds (distance) P-C4' energy: -40.069 flat angles C4'-P-C4' energy: -39.756 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -46.665 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: 1 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -460.951764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.951764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.951764 (E_RNA) where: Base-Base interactions energy: -290.441 where: short stacking energy: -125.866 Base-Backbone interact. energy: 1.094 local terms energy: -171.604326 where: bonds (distance) C4'-P energy: -33.912 bonds (distance) P-C4' energy: -43.603 flat angles C4'-P-C4' energy: -39.850 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -33.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -407.544090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.544090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.544090 (E_RNA) where: Base-Base interactions energy: -250.939 where: short stacking energy: -111.991 Base-Backbone interact. energy: -0.406 local terms energy: -156.198633 where: bonds (distance) C4'-P energy: -33.892 bonds (distance) P-C4' energy: -39.306 flat angles C4'-P-C4' energy: -37.742 flat angles P-C4'-P energy: -24.654 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: 10, replica: 2 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -346.601627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.601627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.601627 (E_RNA) where: Base-Base interactions energy: -216.416 where: short stacking energy: -86.180 Base-Backbone interact. energy: 2.416 local terms energy: -132.602092 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -39.082 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -13.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -686.722738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.722738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.722738 (E_RNA) where: Base-Base interactions energy: -491.814 where: short stacking energy: -189.167 Base-Backbone interact. energy: 0.752 local terms energy: -195.659969 where: bonds (distance) C4'-P energy: -39.188 bonds (distance) P-C4' energy: -33.866 flat angles C4'-P-C4' energy: -41.034 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -54.729 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: 8 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -691.421986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.421986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.421986 (E_RNA) where: Base-Base interactions energy: -487.420 where: short stacking energy: -203.682 Base-Backbone interact. energy: -1.156 local terms energy: -202.846246 where: bonds (distance) C4'-P energy: -36.782 bonds (distance) P-C4' energy: -40.471 flat angles C4'-P-C4' energy: -44.525 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -54.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -656.948219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.948219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.948219 (E_RNA) where: Base-Base interactions energy: -465.834 where: short stacking energy: -183.128 Base-Backbone interact. energy: -0.730 local terms energy: -190.383956 where: bonds (distance) C4'-P energy: -35.154 bonds (distance) P-C4' energy: -31.970 flat angles C4'-P-C4' energy: -43.806 flat angles P-C4'-P energy: -27.680 tors. eta vs tors. theta energy: -51.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -635.797738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.797738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.797738 (E_RNA) where: Base-Base interactions energy: -433.022 where: short stacking energy: -176.015 Base-Backbone interact. energy: -0.444 local terms energy: -202.331896 where: bonds (distance) C4'-P energy: -34.586 bonds (distance) P-C4' energy: -42.446 flat angles C4'-P-C4' energy: -42.181 flat angles P-C4'-P energy: -31.844 tors. eta vs tors. theta energy: -51.275 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: 5, replica: 6 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -632.227928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.227928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.227928 (E_RNA) where: Base-Base interactions energy: -436.030 where: short stacking energy: -171.415 Base-Backbone interact. energy: -0.619 local terms energy: -195.579849 where: bonds (distance) C4'-P energy: -34.755 bonds (distance) P-C4' energy: -38.132 flat angles C4'-P-C4' energy: -36.671 flat angles P-C4'-P energy: -35.385 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -600.687923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.687923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.687923 (E_RNA) where: Base-Base interactions energy: -423.815 where: short stacking energy: -167.401 Base-Backbone interact. energy: -1.121 local terms energy: -175.751848 where: bonds (distance) C4'-P energy: -35.686 bonds (distance) P-C4' energy: -33.129 flat angles C4'-P-C4' energy: -39.660 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -44.025 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: 4 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -515.293742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.293742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.293742 (E_RNA) where: Base-Base interactions energy: -355.576 where: short stacking energy: -159.320 Base-Backbone interact. energy: -0.684 local terms energy: -159.032976 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -40.887 flat angles C4'-P-C4' energy: -34.955 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -38.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -473.333040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.333040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.333040 (E_RNA) where: Base-Base interactions energy: -303.587 where: short stacking energy: -137.127 Base-Backbone interact. energy: -0.542 local terms energy: -169.204015 where: bonds (distance) C4'-P energy: -37.444 bonds (distance) P-C4' energy: -34.320 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -28.744 tors. eta vs tors. theta energy: -35.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -414.065267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.065267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.065267 (E_RNA) where: Base-Base interactions energy: -254.505 where: short stacking energy: -121.104 Base-Backbone interact. energy: -0.260 local terms energy: -159.299899 where: bonds (distance) C4'-P energy: -31.535 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -39.390 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: -32.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -371.083229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.083229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.083229 (E_RNA) where: Base-Base interactions energy: -244.298 where: short stacking energy: -117.779 Base-Backbone interact. energy: 1.106 local terms energy: -127.890516 where: bonds (distance) C4'-P energy: -31.248 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -27.018 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: 8 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -684.040950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.040950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.040950 (E_RNA) where: Base-Base interactions energy: -485.376 where: short stacking energy: -194.345 Base-Backbone interact. energy: -0.797 local terms energy: -197.867944 where: bonds (distance) C4'-P energy: -36.443 bonds (distance) P-C4' energy: -39.092 flat angles C4'-P-C4' energy: -43.658 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -54.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -674.621224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.621224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.621224 (E_RNA) where: Base-Base interactions energy: -460.655 where: short stacking energy: -190.251 Base-Backbone interact. energy: -0.358 local terms energy: -213.608151 where: bonds (distance) C4'-P energy: -38.439 bonds (distance) P-C4' energy: -40.742 flat angles C4'-P-C4' energy: -47.373 flat angles P-C4'-P energy: -29.092 tors. eta vs tors. theta energy: -57.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -669.655418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.655418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.655418 (E_RNA) where: Base-Base interactions energy: -460.723 where: short stacking energy: -205.762 Base-Backbone interact. energy: -0.051 local terms energy: -208.881096 where: bonds (distance) C4'-P energy: -35.676 bonds (distance) P-C4' energy: -38.196 flat angles C4'-P-C4' energy: -45.193 flat angles P-C4'-P energy: -30.839 tors. eta vs tors. theta energy: -58.978 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: 4, replica: 7 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -643.525428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.525428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.525428 (E_RNA) where: Base-Base interactions energy: -460.950 where: short stacking energy: -187.472 Base-Backbone interact. energy: -0.311 local terms energy: -182.263883 where: bonds (distance) C4'-P energy: -34.403 bonds (distance) P-C4' energy: -41.425 flat angles C4'-P-C4' energy: -38.457 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -46.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -624.244668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.244668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.244668 (E_RNA) where: Base-Base interactions energy: -438.010 where: short stacking energy: -178.918 Base-Backbone interact. energy: 1.114 local terms energy: -187.348713 where: bonds (distance) C4'-P energy: -33.715 bonds (distance) P-C4' energy: -39.331 flat angles C4'-P-C4' energy: -43.877 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -46.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -580.286782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.286782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.286782 (E_RNA) where: Base-Base interactions energy: -402.510 where: short stacking energy: -161.474 Base-Backbone interact. energy: -0.338 local terms energy: -177.438847 where: bonds (distance) C4'-P energy: -38.146 bonds (distance) P-C4' energy: -33.033 flat angles C4'-P-C4' energy: -38.643 flat angles P-C4'-P energy: -27.964 tors. eta vs tors. theta energy: -39.652 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: 1 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -467.875551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.875551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.875551 (E_RNA) where: Base-Base interactions energy: -308.280 where: short stacking energy: -131.239 Base-Backbone interact. energy: -1.711 local terms energy: -157.884095 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -36.879 flat angles C4'-P-C4' energy: -36.714 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -33.072 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: 4 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -484.431453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.431453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.431453 (E_RNA) where: Base-Base interactions energy: -321.302 where: short stacking energy: -142.666 Base-Backbone interact. energy: -1.152 local terms energy: -161.977745 where: bonds (distance) C4'-P energy: -33.654 bonds (distance) P-C4' energy: -33.600 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -40.819 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: 294 Temperature: 1.300000 Total energy: -419.028814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.028814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.028814 (E_RNA) where: Base-Base interactions energy: -281.249 where: short stacking energy: -137.981 Base-Backbone interact. energy: -0.479 local terms energy: -137.301018 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -22.958 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: 10, replica: 2 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -341.248952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.248952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.248952 (E_RNA) where: Base-Base interactions energy: -223.610 where: short stacking energy: -98.200 Base-Backbone interact. energy: -0.162 local terms energy: -117.476093 where: bonds (distance) C4'-P energy: -31.209 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -14.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -686.318426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.318426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.318426 (E_RNA) where: Base-Base interactions energy: -481.190 where: short stacking energy: -201.985 Base-Backbone interact. energy: -0.727 local terms energy: -204.401470 where: bonds (distance) C4'-P energy: -40.685 bonds (distance) P-C4' energy: -34.909 flat angles C4'-P-C4' energy: -41.613 flat angles P-C4'-P energy: -32.621 tors. eta vs tors. theta energy: -54.574 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: 3 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -678.942913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.942913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.942913 (E_RNA) where: Base-Base interactions energy: -474.705 where: short stacking energy: -194.267 Base-Backbone interact. energy: -0.059 local terms energy: -204.178453 where: bonds (distance) C4'-P energy: -36.579 bonds (distance) P-C4' energy: -40.421 flat angles C4'-P-C4' energy: -41.489 flat angles P-C4'-P energy: -31.762 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: 3, replica: 9 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -671.292141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.292141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.292141 (E_RNA) where: Base-Base interactions energy: -480.178 where: short stacking energy: -197.087 Base-Backbone interact. energy: -0.640 local terms energy: -190.473982 where: bonds (distance) C4'-P energy: -32.721 bonds (distance) P-C4' energy: -35.210 flat angles C4'-P-C4' energy: -40.890 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -55.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -649.943694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.943694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.943694 (E_RNA) where: Base-Base interactions energy: -454.503 where: short stacking energy: -197.969 Base-Backbone interact. energy: -1.119 local terms energy: -194.321360 where: bonds (distance) C4'-P energy: -35.048 bonds (distance) P-C4' energy: -37.907 flat angles C4'-P-C4' energy: -38.444 flat angles P-C4'-P energy: -31.384 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: 5, replica: 7 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -649.891635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.891635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.891635 (E_RNA) where: Base-Base interactions energy: -459.572 where: short stacking energy: -191.447 Base-Backbone interact. energy: -0.469 local terms energy: -189.850692 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -43.531 flat angles C4'-P-C4' energy: -37.157 flat angles P-C4'-P energy: -27.241 tors. eta vs tors. theta energy: -54.770 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: 10 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -582.776360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.776360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.776360 (E_RNA) where: Base-Base interactions energy: -398.198 where: short stacking energy: -157.542 Base-Backbone interact. energy: -0.945 local terms energy: -183.633394 where: bonds (distance) C4'-P energy: -41.986 bonds (distance) P-C4' energy: -34.607 flat angles C4'-P-C4' energy: -35.303 flat angles P-C4'-P energy: -31.145 tors. eta vs tors. theta energy: -40.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -453.883620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.883620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.883620 (E_RNA) where: Base-Base interactions energy: -291.033 where: short stacking energy: -137.324 Base-Backbone interact. energy: -1.356 local terms energy: -161.494690 where: bonds (distance) C4'-P energy: -36.207 bonds (distance) P-C4' energy: -36.081 flat angles C4'-P-C4' energy: -36.943 flat angles P-C4'-P energy: -27.782 tors. eta vs tors. theta energy: -24.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -484.903180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.903180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.903180 (E_RNA) where: Base-Base interactions energy: -326.607 where: short stacking energy: -140.288 Base-Backbone interact. energy: -0.114 local terms energy: -158.181592 where: bonds (distance) C4'-P energy: -39.287 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -31.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -382.451964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.451964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.451964 (E_RNA) where: Base-Base interactions energy: -238.400 where: short stacking energy: -103.292 Base-Backbone interact. energy: 1.588 local terms energy: -145.640034 where: bonds (distance) C4'-P energy: -42.221 bonds (distance) P-C4' energy: -33.724 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -11.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -341.955966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.955966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.955966 (E_RNA) where: Base-Base interactions energy: -204.973 where: short stacking energy: -107.132 Base-Backbone interact. energy: -0.657 local terms energy: -136.326511 where: bonds (distance) C4'-P energy: -33.573 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -29.916 tors. eta vs tors. theta energy: -14.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -676.907758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.907758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.907758 (E_RNA) where: Base-Base interactions energy: -476.897 where: short stacking energy: -196.464 Base-Backbone interact. energy: -2.078 local terms energy: -197.933220 where: bonds (distance) C4'-P energy: -36.362 bonds (distance) P-C4' energy: -40.830 flat angles C4'-P-C4' energy: -41.478 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -54.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -654.365070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.365070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.365070 (E_RNA) where: Base-Base interactions energy: -453.300 where: short stacking energy: -178.966 Base-Backbone interact. energy: -0.909 local terms energy: -200.156297 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -48.251 flat angles C4'-P-C4' energy: -42.515 flat angles P-C4'-P energy: -30.006 tors. eta vs tors. theta energy: -51.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -643.866128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.866128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.866128 (E_RNA) where: Base-Base interactions energy: -439.209 where: short stacking energy: -193.755 Base-Backbone interact. energy: -1.652 local terms energy: -203.004623 where: bonds (distance) C4'-P energy: -39.369 bonds (distance) P-C4' energy: -39.226 flat angles C4'-P-C4' energy: -39.306 flat angles P-C4'-P energy: -32.882 tors. eta vs tors. theta energy: -52.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -653.877652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.877652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.877652 (E_RNA) where: Base-Base interactions energy: -464.527 where: short stacking energy: -197.663 Base-Backbone interact. energy: -0.320 local terms energy: -189.030174 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -36.139 flat angles C4'-P-C4' energy: -44.851 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -55.621 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: 296 Temperature: 1.100000 Total energy: -618.979386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.979386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.979386 (E_RNA) where: Base-Base interactions energy: -424.026 where: short stacking energy: -178.578 Base-Backbone interact. energy: -0.891 local terms energy: -194.062502 where: bonds (distance) C4'-P energy: -37.813 bonds (distance) P-C4' energy: -36.413 flat angles C4'-P-C4' energy: -40.947 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -56.382 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: 6, replica: 10 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -616.449058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.449058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.449058 (E_RNA) where: Base-Base interactions energy: -418.142 where: short stacking energy: -175.882 Base-Backbone interact. energy: -0.338 local terms energy: -197.968316 where: bonds (distance) C4'-P energy: -40.995 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -41.735 flat angles P-C4'-P energy: -29.263 tors. eta vs tors. theta energy: -55.078 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: 4 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -525.846022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.846022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.846022 (E_RNA) where: Base-Base interactions energy: -363.922 where: short stacking energy: -151.700 Base-Backbone interact. energy: -0.851 local terms energy: -161.072958 where: bonds (distance) C4'-P energy: -35.532 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -39.738 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -41.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -457.682110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.682110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.682110 (E_RNA) where: Base-Base interactions energy: -303.158 where: short stacking energy: -143.547 Base-Backbone interact. energy: 0.687 local terms energy: -155.211192 where: bonds (distance) C4'-P energy: -35.317 bonds (distance) P-C4' energy: -35.288 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -38.918 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: 2 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -360.260235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.260235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.260235 (E_RNA) where: Base-Base interactions energy: -230.796 where: short stacking energy: -91.881 Base-Backbone interact. energy: -2.598 local terms energy: -126.866657 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -22.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -369.418101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.418101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.418101 (E_RNA) where: Base-Base interactions energy: -241.210 where: short stacking energy: -102.263 Base-Backbone interact. energy: -0.464 local terms energy: -127.743311 where: bonds (distance) C4'-P energy: -32.535 bonds (distance) P-C4' energy: -38.630 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -14.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -675.957419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.957419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.957419 (E_RNA) where: Base-Base interactions energy: -474.998 where: short stacking energy: -202.511 Base-Backbone interact. energy: -0.036 local terms energy: -200.924276 where: bonds (distance) C4'-P energy: -32.513 bonds (distance) P-C4' energy: -37.793 flat angles C4'-P-C4' energy: -41.524 flat angles P-C4'-P energy: -31.091 tors. eta vs tors. theta energy: -58.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -653.523536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.523536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.523536 (E_RNA) where: Base-Base interactions energy: -457.671 where: short stacking energy: -199.807 Base-Backbone interact. energy: -0.709 local terms energy: -195.143414 where: bonds (distance) C4'-P energy: -41.064 bonds (distance) P-C4' energy: -38.799 flat angles C4'-P-C4' energy: -41.496 flat angles P-C4'-P energy: -23.383 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: 3, replica: 3 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -649.473636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.473636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.473636 (E_RNA) where: Base-Base interactions energy: -455.356 where: short stacking energy: -183.948 Base-Backbone interact. energy: -1.102 local terms energy: -193.016465 where: bonds (distance) C4'-P energy: -31.425 bonds (distance) P-C4' energy: -35.795 flat angles C4'-P-C4' energy: -40.741 flat angles P-C4'-P energy: -27.670 tors. eta vs tors. theta energy: -57.385 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: 9 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -643.202561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.202561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.202561 (E_RNA) where: Base-Base interactions energy: -449.657 where: short stacking energy: -189.361 Base-Backbone interact. energy: -0.547 local terms energy: -192.998401 where: bonds (distance) C4'-P energy: -37.649 bonds (distance) P-C4' energy: -40.488 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -30.392 tors. eta vs tors. theta energy: -52.990 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: 7 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -642.687260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.687260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.687260 (E_RNA) where: Base-Base interactions energy: -451.181 where: short stacking energy: -181.872 Base-Backbone interact. energy: -0.497 local terms energy: -191.009080 where: bonds (distance) C4'-P energy: -29.172 bonds (distance) P-C4' energy: -41.777 flat angles C4'-P-C4' energy: -39.179 flat angles P-C4'-P energy: -28.565 tors. eta vs tors. theta energy: -52.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -607.990848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.990848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.990848 (E_RNA) where: Base-Base interactions energy: -436.519 where: short stacking energy: -175.233 Base-Backbone interact. energy: -0.849 local terms energy: -170.622292 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -34.892 flat angles C4'-P-C4' energy: -36.466 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -50.868 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: 4 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -523.138060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.138060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.138060 (E_RNA) where: Base-Base interactions energy: -343.596 where: short stacking energy: -137.030 Base-Backbone interact. energy: 1.217 local terms energy: -180.758811 where: bonds (distance) C4'-P energy: -39.294 bonds (distance) P-C4' energy: -40.298 flat angles C4'-P-C4' energy: -38.104 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -36.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -435.932307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.932307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.932307 (E_RNA) where: Base-Base interactions energy: -272.957 where: short stacking energy: -119.447 Base-Backbone interact. energy: -0.220 local terms energy: -162.754943 where: bonds (distance) C4'-P energy: -34.301 bonds (distance) P-C4' energy: -36.129 flat angles C4'-P-C4' energy: -38.130 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -32.383 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: 9, replica: 2 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -373.069511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.069511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.069511 (E_RNA) where: Base-Base interactions energy: -246.221 where: short stacking energy: -111.996 Base-Backbone interact. energy: -0.149 local terms energy: -126.699823 where: bonds (distance) C4'-P energy: -35.588 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -19.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -392.060215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.060215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.060215 (E_RNA) where: Base-Base interactions energy: -225.918 where: short stacking energy: -98.841 Base-Backbone interact. energy: -0.253 local terms energy: -165.889807 where: bonds (distance) C4'-P energy: -35.062 bonds (distance) P-C4' energy: -41.493 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -30.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -695.370006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.370006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.370006 (E_RNA) where: Base-Base interactions energy: -483.530 where: short stacking energy: -189.882 Base-Backbone interact. energy: -0.655 local terms energy: -211.185449 where: bonds (distance) C4'-P energy: -39.394 bonds (distance) P-C4' energy: -37.395 flat angles C4'-P-C4' energy: -38.822 flat angles P-C4'-P energy: -36.295 tors. eta vs tors. theta energy: -59.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -647.085542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.085542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.085542 (E_RNA) where: Base-Base interactions energy: -451.190 where: short stacking energy: -187.764 Base-Backbone interact. energy: -1.397 local terms energy: -194.498343 where: bonds (distance) C4'-P energy: -34.507 bonds (distance) P-C4' energy: -38.234 flat angles C4'-P-C4' energy: -44.116 flat angles P-C4'-P energy: -27.625 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: 3, replica: 3 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -648.662734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.662734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.662734 (E_RNA) where: Base-Base interactions energy: -444.965 where: short stacking energy: -175.946 Base-Backbone interact. energy: -0.299 local terms energy: -203.398995 where: bonds (distance) C4'-P energy: -36.984 bonds (distance) P-C4' energy: -39.178 flat angles C4'-P-C4' energy: -42.828 flat angles P-C4'-P energy: -34.425 tors. eta vs tors. theta energy: -49.985 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: 4, replica: 9 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -663.113261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.113261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.113261 (E_RNA) where: Base-Base interactions energy: -459.289 where: short stacking energy: -187.063 Base-Backbone interact. energy: -0.811 local terms energy: -203.013540 where: bonds (distance) C4'-P energy: -33.194 bonds (distance) P-C4' energy: -39.719 flat angles C4'-P-C4' energy: -46.083 flat angles P-C4'-P energy: -29.059 tors. eta vs tors. theta energy: -54.958 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: 7 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -633.863317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.863317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.863317 (E_RNA) where: Base-Base interactions energy: -432.968 where: short stacking energy: -179.424 Base-Backbone interact. energy: -0.843 local terms energy: -200.052211 where: bonds (distance) C4'-P energy: -36.178 bonds (distance) P-C4' energy: -39.730 flat angles C4'-P-C4' energy: -43.736 flat angles P-C4'-P energy: -31.815 tors. eta vs tors. theta energy: -48.593 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: 10 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -599.822600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.822600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.822600 (E_RNA) where: Base-Base interactions energy: -424.338 where: short stacking energy: -171.887 Base-Backbone interact. energy: -0.129 local terms energy: -175.355147 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -36.874 flat angles C4'-P-C4' energy: -36.183 flat angles P-C4'-P energy: -27.410 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -505.465270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.465270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.465270 (E_RNA) where: Base-Base interactions energy: -344.141 where: short stacking energy: -143.860 Base-Backbone interact. energy: -0.147 local terms energy: -161.177523 where: bonds (distance) C4'-P energy: -35.627 bonds (distance) P-C4' energy: -34.777 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -37.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -441.903326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.903326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.903326 (E_RNA) where: Base-Base interactions energy: -290.751 where: short stacking energy: -124.142 Base-Backbone interact. energy: 0.791 local terms energy: -151.942498 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -33.916 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -34.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -409.401837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.401837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.401837 (E_RNA) where: Base-Base interactions energy: -278.709 where: short stacking energy: -134.689 Base-Backbone interact. energy: -1.318 local terms energy: -129.375314 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -32.378 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: -28.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -367.616342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.616342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.616342 (E_RNA) where: Base-Base interactions energy: -234.990 where: short stacking energy: -121.526 Base-Backbone interact. energy: 0.301 local terms energy: -132.927652 where: bonds (distance) C4'-P energy: -30.121 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -26.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -682.029468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.029468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.029468 (E_RNA) where: Base-Base interactions energy: -471.686 where: short stacking energy: -195.721 Base-Backbone interact. energy: -0.303 local terms energy: -210.040238 where: bonds (distance) C4'-P energy: -44.715 bonds (distance) P-C4' energy: -38.226 flat angles C4'-P-C4' energy: -40.264 flat angles P-C4'-P energy: -31.036 tors. eta vs tors. theta energy: -55.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -664.554804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.554804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.554804 (E_RNA) where: Base-Base interactions energy: -457.629 where: short stacking energy: -185.879 Base-Backbone interact. energy: -0.008 local terms energy: -206.917712 where: bonds (distance) C4'-P energy: -41.940 bonds (distance) P-C4' energy: -40.134 flat angles C4'-P-C4' energy: -42.758 flat angles P-C4'-P energy: -31.831 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -653.937536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.937536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.937536 (E_RNA) where: Base-Base interactions energy: -460.756 where: short stacking energy: -195.364 Base-Backbone interact. energy: -0.751 local terms energy: -192.431185 where: bonds (distance) C4'-P energy: -40.442 bonds (distance) P-C4' energy: -39.136 flat angles C4'-P-C4' energy: -41.451 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -50.332 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: 7 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -628.383762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.383762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.383762 (E_RNA) where: Base-Base interactions energy: -441.883 where: short stacking energy: -176.700 Base-Backbone interact. energy: -0.355 local terms energy: -186.145384 where: bonds (distance) C4'-P energy: -44.412 bonds (distance) P-C4' energy: -34.166 flat angles C4'-P-C4' energy: -41.052 flat angles P-C4'-P energy: -23.949 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: 5, replica: 9 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -639.468018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.468018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.468018 (E_RNA) where: Base-Base interactions energy: -443.711 where: short stacking energy: -191.547 Base-Backbone interact. energy: -0.061 local terms energy: -195.695733 where: bonds (distance) C4'-P energy: -38.534 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -41.459 flat angles P-C4'-P energy: -29.962 tors. eta vs tors. theta energy: -55.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -596.023437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.023437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.023437 (E_RNA) where: Base-Base interactions energy: -425.974 where: short stacking energy: -180.483 Base-Backbone interact. energy: -1.347 local terms energy: -168.702127 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -39.013 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -509.091154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.091154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.091154 (E_RNA) where: Base-Base interactions energy: -360.973 where: short stacking energy: -158.320 Base-Backbone interact. energy: -0.627 local terms energy: -147.490976 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -36.436 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -43.608 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: 1 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -435.678771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.678771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.678771 (E_RNA) where: Base-Base interactions energy: -292.096 where: short stacking energy: -136.898 Base-Backbone interact. energy: 1.673 local terms energy: -145.255402 where: bonds (distance) C4'-P energy: -38.237 bonds (distance) P-C4' energy: -33.505 flat angles C4'-P-C4' energy: -24.441 flat angles P-C4'-P energy: -19.420 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: 9, replica: 5 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -417.939032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.939032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.939032 (E_RNA) where: Base-Base interactions energy: -267.202 where: short stacking energy: -110.184 Base-Backbone interact. energy: 1.199 local terms energy: -151.935744 where: bonds (distance) C4'-P energy: -33.759 bonds (distance) P-C4' energy: -35.273 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -29.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -361.779902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.779902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.779902 (E_RNA) where: Base-Base interactions energy: -236.496 where: short stacking energy: -92.810 Base-Backbone interact. energy: -0.907 local terms energy: -124.377446 where: bonds (distance) C4'-P energy: -31.756 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -22.782 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -20.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -676.588069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.588069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.588069 (E_RNA) where: Base-Base interactions energy: -478.964 where: short stacking energy: -197.494 Base-Backbone interact. energy: -0.258 local terms energy: -197.365468 where: bonds (distance) C4'-P energy: -42.205 bonds (distance) P-C4' energy: -34.728 flat angles C4'-P-C4' energy: -44.779 flat angles P-C4'-P energy: -27.867 tors. eta vs tors. theta energy: -47.787 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: 8 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -674.037325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.037325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.037325 (E_RNA) where: Base-Base interactions energy: -466.805 where: short stacking energy: -197.312 Base-Backbone interact. energy: -0.379 local terms energy: -206.853292 where: bonds (distance) C4'-P energy: -37.795 bonds (distance) P-C4' energy: -40.864 flat angles C4'-P-C4' energy: -44.470 flat angles P-C4'-P energy: -28.498 tors. eta vs tors. theta energy: -55.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -641.027797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.027797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.027797 (E_RNA) where: Base-Base interactions energy: -447.757 where: short stacking energy: -181.529 Base-Backbone interact. energy: -0.693 local terms energy: -192.577416 where: bonds (distance) C4'-P energy: -34.193 bonds (distance) P-C4' energy: -44.803 flat angles C4'-P-C4' energy: -39.565 flat angles P-C4'-P energy: -29.484 tors. eta vs tors. theta energy: -44.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -633.552998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.552998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.552998 (E_RNA) where: Base-Base interactions energy: -439.792 where: short stacking energy: -178.924 Base-Backbone interact. energy: -2.233 local terms energy: -191.528323 where: bonds (distance) C4'-P energy: -30.426 bonds (distance) P-C4' energy: -36.255 flat angles C4'-P-C4' energy: -46.328 flat angles P-C4'-P energy: -29.654 tors. eta vs tors. theta energy: -48.865 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: 9 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -674.760245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.760245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.760245 (E_RNA) where: Base-Base interactions energy: -471.701 where: short stacking energy: -193.142 Base-Backbone interact. energy: -1.632 local terms energy: -201.426596 where: bonds (distance) C4'-P energy: -36.851 bonds (distance) P-C4' energy: -35.084 flat angles C4'-P-C4' energy: -40.120 flat angles P-C4'-P energy: -32.045 tors. eta vs tors. theta energy: -57.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -584.713060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.713060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.713060 (E_RNA) where: Base-Base interactions energy: -400.808 where: short stacking energy: -170.309 Base-Backbone interact. energy: -0.221 local terms energy: -183.683763 where: bonds (distance) C4'-P energy: -34.356 bonds (distance) P-C4' energy: -38.296 flat angles C4'-P-C4' energy: -38.046 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -46.375 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: 7, replica: 4 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -494.626078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.626078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.626078 (E_RNA) where: Base-Base interactions energy: -336.301 where: short stacking energy: -144.228 Base-Backbone interact. energy: -0.604 local terms energy: -157.720738 where: bonds (distance) C4'-P energy: -34.957 bonds (distance) P-C4' energy: -36.845 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -36.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -463.786782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.786782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.786782 (E_RNA) where: Base-Base interactions energy: -312.657 where: short stacking energy: -147.991 Base-Backbone interact. energy: -1.634 local terms energy: -149.495627 where: bonds (distance) C4'-P energy: -30.219 bonds (distance) P-C4' energy: -33.278 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -31.183 tors. eta vs tors. theta energy: -27.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -456.946624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.946624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.946624 (E_RNA) where: Base-Base interactions energy: -297.111 where: short stacking energy: -137.335 Base-Backbone interact. energy: 0.046 local terms energy: -159.880734 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -37.894 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -33.097 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: 5 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -386.077323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.077323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.077323 (E_RNA) where: Base-Base interactions energy: -248.488 where: short stacking energy: -106.523 Base-Backbone interact. energy: 0.310 local terms energy: -137.899182 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -35.239 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -18.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -682.421176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.421176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.421176 (E_RNA) where: Base-Base interactions energy: -481.106 where: short stacking energy: -196.018 Base-Backbone interact. energy: -0.870 local terms energy: -200.444550 where: bonds (distance) C4'-P energy: -41.900 bonds (distance) P-C4' energy: -36.746 flat angles C4'-P-C4' energy: -43.967 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -52.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -679.318040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.318040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.318040 (E_RNA) where: Base-Base interactions energy: -471.040 where: short stacking energy: -187.773 Base-Backbone interact. energy: -0.109 local terms energy: -208.168686 where: bonds (distance) C4'-P energy: -35.541 bonds (distance) P-C4' energy: -41.495 flat angles C4'-P-C4' energy: -44.650 flat angles P-C4'-P energy: -30.958 tors. eta vs tors. theta energy: -55.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -641.153376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.153376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.153376 (E_RNA) where: Base-Base interactions energy: -458.041 where: short stacking energy: -171.839 Base-Backbone interact. energy: -1.076 local terms energy: -182.036728 where: bonds (distance) C4'-P energy: -37.645 bonds (distance) P-C4' energy: -35.951 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -27.944 tors. eta vs tors. theta energy: -48.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -650.441330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.441330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.441330 (E_RNA) where: Base-Base interactions energy: -459.242 where: short stacking energy: -186.681 Base-Backbone interact. energy: -0.720 local terms energy: -190.478954 where: bonds (distance) C4'-P energy: -37.762 bonds (distance) P-C4' energy: -34.840 flat angles C4'-P-C4' energy: -40.686 flat angles P-C4'-P energy: -28.259 tors. eta vs tors. theta energy: -48.932 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: 5, replica: 6 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -629.963771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.963771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.963771 (E_RNA) where: Base-Base interactions energy: -455.808 where: short stacking energy: -194.844 Base-Backbone interact. energy: -0.454 local terms energy: -173.701751 where: bonds (distance) C4'-P energy: -32.736 bonds (distance) P-C4' energy: -19.100 flat angles C4'-P-C4' energy: -38.516 flat angles P-C4'-P energy: -29.007 tors. eta vs tors. theta energy: -54.343 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: 10 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -623.293788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.293788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.293788 (E_RNA) where: Base-Base interactions energy: -460.088 where: short stacking energy: -175.097 Base-Backbone interact. energy: -0.200 local terms energy: -163.006579 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -35.674 flat angles P-C4'-P energy: -28.374 tors. eta vs tors. theta energy: -44.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -480.105018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.105018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.105018 (E_RNA) where: Base-Base interactions energy: -310.457 where: short stacking energy: -147.454 Base-Backbone interact. energy: -0.336 local terms energy: -169.312141 where: bonds (distance) C4'-P energy: -36.555 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -34.738 flat angles P-C4'-P energy: -31.995 tors. eta vs tors. theta energy: -34.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -435.914989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.914989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.914989 (E_RNA) where: Base-Base interactions energy: -290.857 where: short stacking energy: -117.221 Base-Backbone interact. energy: 0.375 local terms energy: -145.432434 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -32.042 flat angles C4'-P-C4' energy: -24.591 flat angles P-C4'-P energy: -28.538 tors. eta vs tors. theta energy: -30.351 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: 9, replica: 2 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -405.043126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.043126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.043126 (E_RNA) where: Base-Base interactions energy: -261.048 where: short stacking energy: -109.221 Base-Backbone interact. energy: -1.483 local terms energy: -142.511839 where: bonds (distance) C4'-P energy: -33.897 bonds (distance) P-C4' energy: -42.027 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -20.227 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: 5 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -367.517213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.517213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.517213 (E_RNA) where: Base-Base interactions energy: -222.682 where: short stacking energy: -100.917 Base-Backbone interact. energy: -0.679 local terms energy: -144.156105 where: bonds (distance) C4'-P energy: -29.218 bonds (distance) P-C4' energy: -39.778 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -23.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -703.809466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.809466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.809466 (E_RNA) where: Base-Base interactions energy: -485.742 where: short stacking energy: -205.187 Base-Backbone interact. energy: -3.281 local terms energy: -214.785977 where: bonds (distance) C4'-P energy: -36.794 bonds (distance) P-C4' energy: -41.263 flat angles C4'-P-C4' energy: -44.690 flat angles P-C4'-P energy: -30.953 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: 2, replica: 3 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -677.284446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.284446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.284446 (E_RNA) where: Base-Base interactions energy: -478.313 where: short stacking energy: -191.988 Base-Backbone interact. energy: 0.091 local terms energy: -199.062228 where: bonds (distance) C4'-P energy: -38.909 bonds (distance) P-C4' energy: -37.241 flat angles C4'-P-C4' energy: -43.488 flat angles P-C4'-P energy: -24.349 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: 3, replica: 7 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -676.716829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.716829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.716829 (E_RNA) where: Base-Base interactions energy: -470.608 where: short stacking energy: -194.219 Base-Backbone interact. energy: -0.465 local terms energy: -205.644048 where: bonds (distance) C4'-P energy: -37.129 bonds (distance) P-C4' energy: -41.699 flat angles C4'-P-C4' energy: -41.376 flat angles P-C4'-P energy: -33.402 tors. eta vs tors. theta energy: -52.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -658.270108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.270108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.270108 (E_RNA) where: Base-Base interactions energy: -453.583 where: short stacking energy: -203.001 Base-Backbone interact. energy: -0.171 local terms energy: -204.515864 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -37.843 flat angles C4'-P-C4' energy: -45.090 flat angles P-C4'-P energy: -29.791 tors. eta vs tors. theta energy: -60.829 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: 10 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -619.768413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.768413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.768413 (E_RNA) where: Base-Base interactions energy: -450.286 where: short stacking energy: -187.206 Base-Backbone interact. energy: 0.376 local terms energy: -169.858343 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -34.319 flat angles C4'-P-C4' energy: -41.537 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -45.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -613.204958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.204958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.204958 (E_RNA) where: Base-Base interactions energy: -424.348 where: short stacking energy: -170.279 Base-Backbone interact. energy: -1.424 local terms energy: -187.432389 where: bonds (distance) C4'-P energy: -32.515 bonds (distance) P-C4' energy: -42.121 flat angles C4'-P-C4' energy: -40.108 flat angles P-C4'-P energy: -28.296 tors. eta vs tors. theta energy: -44.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -471.525513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.525513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.525513 (E_RNA) where: Base-Base interactions energy: -308.481 where: short stacking energy: -130.201 Base-Backbone interact. energy: -1.483 local terms energy: -161.561516 where: bonds (distance) C4'-P energy: -34.634 bonds (distance) P-C4' energy: -34.695 flat angles C4'-P-C4' energy: -38.938 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -32.282 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: 8, replica: 1 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -446.287264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.287264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.287264 (E_RNA) where: Base-Base interactions energy: -288.357 where: short stacking energy: -124.355 Base-Backbone interact. energy: 1.591 local terms energy: -159.521712 where: bonds (distance) C4'-P energy: -33.169 bonds (distance) P-C4' energy: -36.010 flat angles C4'-P-C4' energy: -38.349 flat angles P-C4'-P energy: -21.960 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: 9, replica: 2 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -400.665539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.665539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.665539 (E_RNA) where: Base-Base interactions energy: -260.669 where: short stacking energy: -137.377 Base-Backbone interact. energy: 1.469 local terms energy: -141.466444 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -42.484 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -27.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -307.122813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.122813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.122813 (E_RNA) where: Base-Base interactions energy: -190.545 where: short stacking energy: -99.849 Base-Backbone interact. energy: -1.733 local terms energy: -114.844762 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -30.663 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -7.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -698.905016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.905016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.905016 (E_RNA) where: Base-Base interactions energy: -482.207 where: short stacking energy: -206.732 Base-Backbone interact. energy: -0.077 local terms energy: -216.620855 where: bonds (distance) C4'-P energy: -42.404 bonds (distance) P-C4' energy: -42.275 flat angles C4'-P-C4' energy: -35.985 flat angles P-C4'-P energy: -33.662 tors. eta vs tors. theta energy: -62.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -662.183815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.183815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.183815 (E_RNA) where: Base-Base interactions energy: -471.354 where: short stacking energy: -194.388 Base-Backbone interact. energy: -0.384 local terms energy: -190.445464 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -36.864 flat angles C4'-P-C4' energy: -37.977 flat angles P-C4'-P energy: -30.220 tors. eta vs tors. theta energy: -56.352 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: 3 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -670.711070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.711070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.711070 (E_RNA) where: Base-Base interactions energy: -473.012 where: short stacking energy: -197.154 Base-Backbone interact. energy: -1.225 local terms energy: -196.473782 where: bonds (distance) C4'-P energy: -39.516 bonds (distance) P-C4' energy: -33.872 flat angles C4'-P-C4' energy: -43.204 flat angles P-C4'-P energy: -29.050 tors. eta vs tors. theta energy: -50.831 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: 10 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -632.547207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.547207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.547207 (E_RNA) where: Base-Base interactions energy: -453.197 where: short stacking energy: -194.890 Base-Backbone interact. energy: -0.375 local terms energy: -178.974660 where: bonds (distance) C4'-P energy: -41.511 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -41.764 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -44.088 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: 9 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -641.068759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.068759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.068759 (E_RNA) where: Base-Base interactions energy: -444.026 where: short stacking energy: -179.544 Base-Backbone interact. energy: -2.234 local terms energy: -194.808834 where: bonds (distance) C4'-P energy: -30.697 bonds (distance) P-C4' energy: -36.981 flat angles C4'-P-C4' energy: -42.265 flat angles P-C4'-P energy: -30.929 tors. eta vs tors. theta energy: -53.937 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: 6, replica: 6 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -599.529929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.529929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.529929 (E_RNA) where: Base-Base interactions energy: -415.701 where: short stacking energy: -181.010 Base-Backbone interact. energy: 2.116 local terms energy: -185.945310 where: bonds (distance) C4'-P energy: -30.608 bonds (distance) P-C4' energy: -36.969 flat angles C4'-P-C4' energy: -43.490 flat angles P-C4'-P energy: -28.257 tors. eta vs tors. theta energy: -46.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -456.694019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.694019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.694019 (E_RNA) where: Base-Base interactions energy: -305.354 where: short stacking energy: -137.947 Base-Backbone interact. energy: -1.100 local terms energy: -150.239987 where: bonds (distance) C4'-P energy: -39.190 bonds (distance) P-C4' energy: -40.314 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -26.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -424.397093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.397093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.397093 (E_RNA) where: Base-Base interactions energy: -269.113 where: short stacking energy: -128.443 Base-Backbone interact. energy: -1.161 local terms energy: -154.123203 where: bonds (distance) C4'-P energy: -30.298 bonds (distance) P-C4' energy: -34.350 flat angles C4'-P-C4' energy: -37.926 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -25.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -409.358598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.358598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.358598 (E_RNA) where: Base-Base interactions energy: -277.783 where: short stacking energy: -107.303 Base-Backbone interact. energy: 1.629 local terms energy: -133.204079 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -21.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -359.792419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.792419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.792419 (E_RNA) where: Base-Base interactions energy: -228.103 where: short stacking energy: -109.009 Base-Backbone interact. energy: 2.156 local terms energy: -133.845758 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -34.731 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -26.973 tors. eta vs tors. theta energy: -19.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -710.552023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.552023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.552023 (E_RNA) where: Base-Base interactions energy: -495.527 where: short stacking energy: -202.569 Base-Backbone interact. energy: -0.039 local terms energy: -214.985210 where: bonds (distance) C4'-P energy: -34.525 bonds (distance) P-C4' energy: -45.652 flat angles C4'-P-C4' energy: -46.074 flat angles P-C4'-P energy: -33.261 tors. eta vs tors. theta energy: -55.473 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: 304 Temperature: 0.950000 Total energy: -669.139620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.139620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.139620 (E_RNA) where: Base-Base interactions energy: -469.298 where: short stacking energy: -203.090 Base-Backbone interact. energy: -0.242 local terms energy: -199.599508 where: bonds (distance) C4'-P energy: -39.114 bonds (distance) P-C4' energy: -40.398 flat angles C4'-P-C4' energy: -36.770 flat angles P-C4'-P energy: -30.552 tors. eta vs tors. theta energy: -52.766 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: 304 Temperature: 1.000000 Total energy: -645.198999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.198999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.198999 (E_RNA) where: Base-Base interactions energy: -452.369 where: short stacking energy: -194.189 Base-Backbone interact. energy: -0.012 local terms energy: -192.817879 where: bonds (distance) C4'-P energy: -36.501 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -41.426 flat angles P-C4'-P energy: -29.461 tors. eta vs tors. theta energy: -55.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -626.612382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.612382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.612382 (E_RNA) where: Base-Base interactions energy: -437.627 where: short stacking energy: -173.357 Base-Backbone interact. energy: 2.774 local terms energy: -191.759466 where: bonds (distance) C4'-P energy: -33.162 bonds (distance) P-C4' energy: -35.642 flat angles C4'-P-C4' energy: -44.068 flat angles P-C4'-P energy: -30.497 tors. eta vs tors. theta energy: -48.391 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: 9 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -645.201768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.201768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.201768 (E_RNA) where: Base-Base interactions energy: -452.215 where: short stacking energy: -187.362 Base-Backbone interact. energy: -0.109 local terms energy: -192.877379 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -31.857 flat angles C4'-P-C4' energy: -43.565 flat angles P-C4'-P energy: -33.734 tors. eta vs tors. theta energy: -57.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -595.828779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.828779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.828779 (E_RNA) where: Base-Base interactions energy: -426.575 where: short stacking energy: -181.780 Base-Backbone interact. energy: -0.513 local terms energy: -168.740532 where: bonds (distance) C4'-P energy: -28.758 bonds (distance) P-C4' energy: -32.559 flat angles C4'-P-C4' energy: -41.594 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -46.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -473.392064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.392064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.392064 (E_RNA) where: Base-Base interactions energy: -317.331 where: short stacking energy: -160.910 Base-Backbone interact. energy: -0.357 local terms energy: -155.704650 where: bonds (distance) C4'-P energy: -37.690 bonds (distance) P-C4' energy: -36.667 flat angles C4'-P-C4' energy: -21.717 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -44.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -428.908871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.908871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.908871 (E_RNA) where: Base-Base interactions energy: -286.233 where: short stacking energy: -126.782 Base-Backbone interact. energy: -0.644 local terms energy: -142.032177 where: bonds (distance) C4'-P energy: -31.781 bonds (distance) P-C4' energy: -37.249 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -27.583 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: 304 Temperature: 1.300000 Total energy: -389.168064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.168064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.168064 (E_RNA) where: Base-Base interactions energy: -247.550 where: short stacking energy: -112.226 Base-Backbone interact. energy: -0.529 local terms energy: -141.088896 where: bonds (distance) C4'-P energy: -33.266 bonds (distance) P-C4' energy: -38.260 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -16.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -424.126631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.126631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.126631 (E_RNA) where: Base-Base interactions energy: -277.547 where: short stacking energy: -133.900 Base-Backbone interact. energy: 0.148 local terms energy: -146.727378 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -31.594 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: 8 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -703.355157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.355157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.355157 (E_RNA) where: Base-Base interactions energy: -494.240 where: short stacking energy: -199.454 Base-Backbone interact. energy: -0.963 local terms energy: -208.151988 where: bonds (distance) C4'-P energy: -34.769 bonds (distance) P-C4' energy: -42.082 flat angles C4'-P-C4' energy: -44.001 flat angles P-C4'-P energy: -30.647 tors. eta vs tors. theta energy: -56.653 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: 7 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -692.999592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.999592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.999592 (E_RNA) where: Base-Base interactions energy: -476.742 where: short stacking energy: -206.611 Base-Backbone interact. energy: -0.320 local terms energy: -215.938287 where: bonds (distance) C4'-P energy: -43.427 bonds (distance) P-C4' energy: -36.803 flat angles C4'-P-C4' energy: -43.811 flat angles P-C4'-P energy: -31.049 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: 3, replica: 10 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -669.175652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.175652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.175652 (E_RNA) where: Base-Base interactions energy: -470.024 where: short stacking energy: -190.444 Base-Backbone interact. energy: -0.280 local terms energy: -198.871321 where: bonds (distance) C4'-P energy: -35.607 bonds (distance) P-C4' energy: -34.239 flat angles C4'-P-C4' energy: -44.362 flat angles P-C4'-P energy: -31.492 tors. eta vs tors. theta energy: -53.172 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: 9 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -640.790460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.790460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.790460 (E_RNA) where: Base-Base interactions energy: -451.232 where: short stacking energy: -177.267 Base-Backbone interact. energy: -0.380 local terms energy: -189.178193 where: bonds (distance) C4'-P energy: -42.377 bonds (distance) P-C4' energy: -34.132 flat angles C4'-P-C4' energy: -40.514 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -48.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -621.287898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.287898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.287898 (E_RNA) where: Base-Base interactions energy: -445.518 where: short stacking energy: -167.821 Base-Backbone interact. energy: -0.365 local terms energy: -175.404751 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -33.356 flat angles C4'-P-C4' energy: -38.121 flat angles P-C4'-P energy: -28.559 tors. eta vs tors. theta energy: -52.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -592.770904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.770904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.770904 (E_RNA) where: Base-Base interactions energy: -418.016 where: short stacking energy: -166.504 Base-Backbone interact. energy: -1.868 local terms energy: -172.887259 where: bonds (distance) C4'-P energy: -33.823 bonds (distance) P-C4' energy: -38.758 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -45.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -509.339051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.339051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.339051 (E_RNA) where: Base-Base interactions energy: -335.306 where: short stacking energy: -157.858 Base-Backbone interact. energy: -0.387 local terms energy: -173.646205 where: bonds (distance) C4'-P energy: -32.887 bonds (distance) P-C4' energy: -39.628 flat angles C4'-P-C4' energy: -36.703 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -39.691 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: 305 Temperature: 1.250000 Total energy: -475.544620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.544620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.544620 (E_RNA) where: Base-Base interactions energy: -323.321 where: short stacking energy: -148.721 Base-Backbone interact. energy: -0.974 local terms energy: -151.249760 where: bonds (distance) C4'-P energy: -32.662 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -25.716 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: 9, replica: 2 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -369.073056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.073056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.073056 (E_RNA) where: Base-Base interactions energy: -244.653 where: short stacking energy: -115.808 Base-Backbone interact. energy: -0.284 local terms energy: -124.135915 where: bonds (distance) C4'-P energy: -32.283 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -23.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -440.674661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.674661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.674661 (E_RNA) where: Base-Base interactions energy: -301.263 where: short stacking energy: -123.015 Base-Backbone interact. energy: -1.054 local terms energy: -138.357642 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -36.319 flat angles C4'-P-C4' energy: -37.037 flat angles P-C4'-P energy: -8.820 tors. eta vs tors. theta energy: -29.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -699.977832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.977832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.977832 (E_RNA) where: Base-Base interactions energy: -483.191 where: short stacking energy: -209.074 Base-Backbone interact. energy: -0.066 local terms energy: -216.720320 where: bonds (distance) C4'-P energy: -42.724 bonds (distance) P-C4' energy: -39.472 flat angles C4'-P-C4' energy: -42.206 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -64.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -679.928971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.928971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.928971 (E_RNA) where: Base-Base interactions energy: -487.207 where: short stacking energy: -201.258 Base-Backbone interact. energy: -1.047 local terms energy: -191.675440 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -39.989 flat angles C4'-P-C4' energy: -38.293 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -57.818 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: 3, replica: 10 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -672.787103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.787103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.787103 (E_RNA) where: Base-Base interactions energy: -481.246 where: short stacking energy: -193.465 Base-Backbone interact. energy: -0.840 local terms energy: -190.701134 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -37.150 flat angles C4'-P-C4' energy: -39.058 flat angles P-C4'-P energy: -31.649 tors. eta vs tors. theta energy: -56.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -640.663299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.663299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.663299 (E_RNA) where: Base-Base interactions energy: -448.781 where: short stacking energy: -174.735 Base-Backbone interact. energy: -0.974 local terms energy: -190.908237 where: bonds (distance) C4'-P energy: -39.911 bonds (distance) P-C4' energy: -31.535 flat angles C4'-P-C4' energy: -39.392 flat angles P-C4'-P energy: -34.028 tors. eta vs tors. theta energy: -46.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -620.537805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.537805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.537805 (E_RNA) where: Base-Base interactions energy: -437.009 where: short stacking energy: -172.846 Base-Backbone interact. energy: -0.528 local terms energy: -183.000987 where: bonds (distance) C4'-P energy: -34.340 bonds (distance) P-C4' energy: -38.882 flat angles C4'-P-C4' energy: -40.273 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -49.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -598.514125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.514125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.514125 (E_RNA) where: Base-Base interactions energy: -421.718 where: short stacking energy: -173.165 Base-Backbone interact. energy: -0.556 local terms energy: -176.239988 where: bonds (distance) C4'-P energy: -33.830 bonds (distance) P-C4' energy: -34.929 flat angles C4'-P-C4' energy: -42.232 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -41.231 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: 5 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -479.035786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.035786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.035786 (E_RNA) where: Base-Base interactions energy: -333.334 where: short stacking energy: -152.167 Base-Backbone interact. energy: 1.299 local terms energy: -147.000986 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -37.469 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -33.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -455.051850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.051850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.051850 (E_RNA) where: Base-Base interactions energy: -297.355 where: short stacking energy: -128.345 Base-Backbone interact. energy: -0.454 local terms energy: -157.242648 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -39.020 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -26.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -429.354118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.354118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.354118 (E_RNA) where: Base-Base interactions energy: -287.336 where: short stacking energy: -125.476 Base-Backbone interact. energy: -0.065 local terms energy: -141.953568 where: bonds (distance) C4'-P energy: -37.125 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -36.091 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -27.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -345.377982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.377982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.377982 (E_RNA) where: Base-Base interactions energy: -223.498 where: short stacking energy: -112.660 Base-Backbone interact. energy: -0.855 local terms energy: -121.024619 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -13.032 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: 8 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -712.690327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.690327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.690327 (E_RNA) where: Base-Base interactions energy: -501.505 where: short stacking energy: -206.733 Base-Backbone interact. energy: -3.562 local terms energy: -207.623394 where: bonds (distance) C4'-P energy: -38.620 bonds (distance) P-C4' energy: -42.109 flat angles C4'-P-C4' energy: -37.528 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -61.704 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: 2, replica: 7 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -692.567788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.567788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.567788 (E_RNA) where: Base-Base interactions energy: -484.554 where: short stacking energy: -214.011 Base-Backbone interact. energy: -0.160 local terms energy: -207.853961 where: bonds (distance) C4'-P energy: -37.615 bonds (distance) P-C4' energy: -37.390 flat angles C4'-P-C4' energy: -41.576 flat angles P-C4'-P energy: -29.198 tors. eta vs tors. theta energy: -62.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -669.790433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.790433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.790433 (E_RNA) where: Base-Base interactions energy: -462.114 where: short stacking energy: -185.281 Base-Backbone interact. energy: 0.447 local terms energy: -208.123120 where: bonds (distance) C4'-P energy: -34.511 bonds (distance) P-C4' energy: -39.947 flat angles C4'-P-C4' energy: -45.963 flat angles P-C4'-P energy: -32.530 tors. eta vs tors. theta energy: -55.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -628.203372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.203372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.203372 (E_RNA) where: Base-Base interactions energy: -451.733 where: short stacking energy: -173.679 Base-Backbone interact. energy: -0.326 local terms energy: -176.144044 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -35.633 flat angles C4'-P-C4' energy: -36.393 flat angles P-C4'-P energy: -28.783 tors. eta vs tors. theta energy: -48.647 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: 5, replica: 3 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -633.415646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.415646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.415646 (E_RNA) where: Base-Base interactions energy: -441.311 where: short stacking energy: -181.854 Base-Backbone interact. energy: -0.818 local terms energy: -191.286658 where: bonds (distance) C4'-P energy: -36.154 bonds (distance) P-C4' energy: -40.871 flat angles C4'-P-C4' energy: -39.755 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -51.902 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: 6 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -581.359882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.359882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.359882 (E_RNA) where: Base-Base interactions energy: -404.745 where: short stacking energy: -173.941 Base-Backbone interact. energy: -0.610 local terms energy: -176.005064 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -39.312 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -26.813 tors. eta vs tors. theta energy: -45.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -480.009905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.009905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.009905 (E_RNA) where: Base-Base interactions energy: -316.748 where: short stacking energy: -138.046 Base-Backbone interact. energy: 2.127 local terms energy: -165.388746 where: bonds (distance) C4'-P energy: -32.196 bonds (distance) P-C4' energy: -38.509 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -38.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -419.659408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.659408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.659408 (E_RNA) where: Base-Base interactions energy: -275.407 where: short stacking energy: -116.758 Base-Backbone interact. energy: -1.431 local terms energy: -142.821640 where: bonds (distance) C4'-P energy: -28.783 bonds (distance) P-C4' energy: -42.994 flat angles C4'-P-C4' energy: -24.247 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -24.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -402.108261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.108261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.108261 (E_RNA) where: Base-Base interactions energy: -255.826 where: short stacking energy: -114.521 Base-Backbone interact. energy: 0.396 local terms energy: -146.678069 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -34.062 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -28.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -371.035793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.035793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.035793 (E_RNA) where: Base-Base interactions energy: -221.247 where: short stacking energy: -93.856 Base-Backbone interact. energy: -0.838 local terms energy: -148.950368 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -32.795 flat angles C4'-P-C4' energy: -38.733 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -23.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -696.217816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.217816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.217816 (E_RNA) where: Base-Base interactions energy: -474.921 where: short stacking energy: -203.042 Base-Backbone interact. energy: -1.122 local terms energy: -220.175476 where: bonds (distance) C4'-P energy: -42.849 bonds (distance) P-C4' energy: -39.650 flat angles C4'-P-C4' energy: -44.094 flat angles P-C4'-P energy: -34.150 tors. eta vs tors. theta energy: -59.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -664.385517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.385517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.385517 (E_RNA) where: Base-Base interactions energy: -460.636 where: short stacking energy: -193.862 Base-Backbone interact. energy: 0.944 local terms energy: -204.693262 where: bonds (distance) C4'-P energy: -38.326 bonds (distance) P-C4' energy: -43.497 flat angles C4'-P-C4' energy: -36.248 flat angles P-C4'-P energy: -29.146 tors. eta vs tors. theta energy: -57.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -681.618389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.618389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.618389 (E_RNA) where: Base-Base interactions energy: -489.452 where: short stacking energy: -211.251 Base-Backbone interact. energy: 0.589 local terms energy: -192.755585 where: bonds (distance) C4'-P energy: -35.453 bonds (distance) P-C4' energy: -33.288 flat angles C4'-P-C4' energy: -43.261 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -53.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -636.362961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.362961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.362961 (E_RNA) where: Base-Base interactions energy: -445.364 where: short stacking energy: -190.531 Base-Backbone interact. energy: 1.123 local terms energy: -192.121877 where: bonds (distance) C4'-P energy: -33.756 bonds (distance) P-C4' energy: -36.921 flat angles C4'-P-C4' energy: -43.099 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -51.481 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: 5, replica: 3 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -648.317116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.317116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.317116 (E_RNA) where: Base-Base interactions energy: -434.655 where: short stacking energy: -185.202 Base-Backbone interact. energy: 0.430 local terms energy: -214.092112 where: bonds (distance) C4'-P energy: -39.234 bonds (distance) P-C4' energy: -42.589 flat angles C4'-P-C4' energy: -43.625 flat angles P-C4'-P energy: -27.253 tors. eta vs tors. theta energy: -61.391 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: 6 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -563.502191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.502191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.502191 (E_RNA) where: Base-Base interactions energy: -394.176 where: short stacking energy: -163.220 Base-Backbone interact. energy: -0.818 local terms energy: -168.507540 where: bonds (distance) C4'-P energy: -39.739 bonds (distance) P-C4' energy: -37.590 flat angles C4'-P-C4' energy: -37.976 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -38.313 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: 7, replica: 5 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -480.820126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.820126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.820126 (E_RNA) where: Base-Base interactions energy: -318.490 where: short stacking energy: -141.731 Base-Backbone interact. energy: -0.573 local terms energy: -161.757568 where: bonds (distance) C4'-P energy: -34.314 bonds (distance) P-C4' energy: -32.814 flat angles C4'-P-C4' energy: -40.501 flat angles P-C4'-P energy: -21.099 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: 8, replica: 1 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -428.109720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.109720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.109720 (E_RNA) where: Base-Base interactions energy: -293.823 where: short stacking energy: -132.626 Base-Backbone interact. energy: -0.346 local terms energy: -133.940855 where: bonds (distance) C4'-P energy: -39.861 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -26.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -416.292808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.292808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.292808 (E_RNA) where: Base-Base interactions energy: -271.199 where: short stacking energy: -126.337 Base-Backbone interact. energy: -1.508 local terms energy: -143.585376 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -34.112 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -29.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -355.870841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.870841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.870841 (E_RNA) where: Base-Base interactions energy: -216.652 where: short stacking energy: -93.754 Base-Backbone interact. energy: 1.778 local terms energy: -140.997418 where: bonds (distance) C4'-P energy: -32.020 bonds (distance) P-C4' energy: -37.763 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -24.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -698.480657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.480657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.480657 (E_RNA) where: Base-Base interactions energy: -492.314 where: short stacking energy: -201.822 Base-Backbone interact. energy: -1.320 local terms energy: -204.846051 where: bonds (distance) C4'-P energy: -31.054 bonds (distance) P-C4' energy: -41.918 flat angles C4'-P-C4' energy: -43.085 flat angles P-C4'-P energy: -29.315 tors. eta vs tors. theta energy: -59.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -681.318635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.318635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.318635 (E_RNA) where: Base-Base interactions energy: -473.416 where: short stacking energy: -197.716 Base-Backbone interact. energy: -0.821 local terms energy: -207.081752 where: bonds (distance) C4'-P energy: -42.388 bonds (distance) P-C4' energy: -38.204 flat angles C4'-P-C4' energy: -40.399 flat angles P-C4'-P energy: -28.731 tors. eta vs tors. theta energy: -57.360 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: 7 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -672.235446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.235446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.235446 (E_RNA) where: Base-Base interactions energy: -459.441 where: short stacking energy: -195.002 Base-Backbone interact. energy: -0.611 local terms energy: -212.182845 where: bonds (distance) C4'-P energy: -39.573 bonds (distance) P-C4' energy: -35.407 flat angles C4'-P-C4' energy: -42.488 flat angles P-C4'-P energy: -32.281 tors. eta vs tors. theta energy: -62.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -655.522363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.522363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.522363 (E_RNA) where: Base-Base interactions energy: -466.982 where: short stacking energy: -176.488 Base-Backbone interact. energy: -0.154 local terms energy: -188.386532 where: bonds (distance) C4'-P energy: -38.628 bonds (distance) P-C4' energy: -35.563 flat angles C4'-P-C4' energy: -36.957 flat angles P-C4'-P energy: -27.960 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -618.744938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.744938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.744938 (E_RNA) where: Base-Base interactions energy: -428.872 where: short stacking energy: -178.140 Base-Backbone interact. energy: -0.942 local terms energy: -188.930853 where: bonds (distance) C4'-P energy: -36.745 bonds (distance) P-C4' energy: -36.597 flat angles C4'-P-C4' energy: -40.458 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -500.031725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.031725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.031725 (E_RNA) where: Base-Base interactions energy: -335.395 where: short stacking energy: -152.454 Base-Backbone interact. energy: -0.365 local terms energy: -164.272355 where: bonds (distance) C4'-P energy: -32.283 bonds (distance) P-C4' energy: -39.237 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -34.199 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: 7, replica: 6 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -558.339780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.339780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.339780 (E_RNA) where: Base-Base interactions energy: -370.285 where: short stacking energy: -150.825 Base-Backbone interact. energy: -0.246 local terms energy: -187.809013 where: bonds (distance) C4'-P energy: -41.533 bonds (distance) P-C4' energy: -37.259 flat angles C4'-P-C4' energy: -38.635 flat angles P-C4'-P energy: -27.824 tors. eta vs tors. theta energy: -42.558 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: 1 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -482.874212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.874212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.874212 (E_RNA) where: Base-Base interactions energy: -315.435 where: short stacking energy: -137.671 Base-Backbone interact. energy: -0.347 local terms energy: -167.091717 where: bonds (distance) C4'-P energy: -29.827 bonds (distance) P-C4' energy: -42.421 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -36.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -397.469446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.469446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.469446 (E_RNA) where: Base-Base interactions energy: -268.114 where: short stacking energy: -103.846 Base-Backbone interact. energy: -0.669 local terms energy: -128.686312 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -35.752 flat angles C4'-P-C4' energy: -20.255 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -22.527 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: 309 Temperature: 1.350000 Total energy: -371.117014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.117014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.117014 (E_RNA) where: Base-Base interactions energy: -225.555 where: short stacking energy: -107.205 Base-Backbone interact. energy: 1.168 local terms energy: -146.730134 where: bonds (distance) C4'-P energy: -34.713 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -31.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -696.037692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.037692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.037692 (E_RNA) where: Base-Base interactions energy: -478.754 where: short stacking energy: -208.320 Base-Backbone interact. energy: -0.453 local terms energy: -216.830478 where: bonds (distance) C4'-P energy: -40.038 bonds (distance) P-C4' energy: -39.172 flat angles C4'-P-C4' energy: -45.429 flat angles P-C4'-P energy: -30.417 tors. eta vs tors. theta energy: -61.775 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: 2, replica: 10 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -687.036328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.036328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.036328 (E_RNA) where: Base-Base interactions energy: -476.932 where: short stacking energy: -193.311 Base-Backbone interact. energy: -0.161 local terms energy: -209.942746 where: bonds (distance) C4'-P energy: -41.296 bonds (distance) P-C4' energy: -37.070 flat angles C4'-P-C4' energy: -43.892 flat angles P-C4'-P energy: -32.669 tors. eta vs tors. theta energy: -55.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -667.516843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.516843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.516843 (E_RNA) where: Base-Base interactions energy: -468.407 where: short stacking energy: -186.211 Base-Backbone interact. energy: 1.645 local terms energy: -200.755218 where: bonds (distance) C4'-P energy: -40.271 bonds (distance) P-C4' energy: -36.040 flat angles C4'-P-C4' energy: -41.697 flat angles P-C4'-P energy: -31.176 tors. eta vs tors. theta energy: -51.571 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: 7 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -643.578341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.578341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.578341 (E_RNA) where: Base-Base interactions energy: -449.950 where: short stacking energy: -197.592 Base-Backbone interact. energy: -0.771 local terms energy: -192.857130 where: bonds (distance) C4'-P energy: -32.872 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -43.761 flat angles P-C4'-P energy: -28.715 tors. eta vs tors. theta energy: -58.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -629.739694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.739694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.739694 (E_RNA) where: Base-Base interactions energy: -444.947 where: short stacking energy: -191.962 Base-Backbone interact. energy: 0.709 local terms energy: -185.502071 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -37.908 flat angles P-C4'-P energy: -29.237 tors. eta vs tors. theta energy: -56.923 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: 5 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -505.388083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.388083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.388083 (E_RNA) where: Base-Base interactions energy: -335.554 where: short stacking energy: -139.080 Base-Backbone interact. energy: -1.058 local terms energy: -168.776560 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -40.621 flat angles C4'-P-C4' energy: -40.457 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -41.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -559.952538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.952538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.952538 (E_RNA) where: Base-Base interactions energy: -385.667 where: short stacking energy: -159.082 Base-Backbone interact. energy: -0.563 local terms energy: -173.722519 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -40.292 flat angles P-C4'-P energy: -32.529 tors. eta vs tors. theta energy: -42.532 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: 8, replica: 1 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -468.114495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.114495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.114495 (E_RNA) where: Base-Base interactions energy: -298.188 where: short stacking energy: -131.387 Base-Backbone interact. energy: -0.674 local terms energy: -169.252377 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -39.104 flat angles C4'-P-C4' energy: -40.523 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -37.710 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: 4 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -412.404537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.404537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.404537 (E_RNA) where: Base-Base interactions energy: -261.938 where: short stacking energy: -115.460 Base-Backbone interact. energy: 0.134 local terms energy: -150.600429 where: bonds (distance) C4'-P energy: -32.949 bonds (distance) P-C4' energy: -36.630 flat angles C4'-P-C4' energy: -39.375 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -23.980 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: 2 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -387.499279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.499279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.499279 (E_RNA) where: Base-Base interactions energy: -245.469 where: short stacking energy: -120.515 Base-Backbone interact. energy: -0.313 local terms energy: -141.717824 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -35.274 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -30.157 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: 1, replica: 8 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -681.615170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.615170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.615170 (E_RNA) where: Base-Base interactions energy: -467.332 where: short stacking energy: -207.254 Base-Backbone interact. energy: -0.768 local terms energy: -213.514919 where: bonds (distance) C4'-P energy: -40.888 bonds (distance) P-C4' energy: -41.382 flat angles C4'-P-C4' energy: -45.400 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -57.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -689.745748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.745748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.745748 (E_RNA) where: Base-Base interactions energy: -480.759 where: short stacking energy: -208.545 Base-Backbone interact. energy: -0.438 local terms energy: -208.549379 where: bonds (distance) C4'-P energy: -32.329 bonds (distance) P-C4' energy: -34.382 flat angles C4'-P-C4' energy: -46.201 flat angles P-C4'-P energy: -36.552 tors. eta vs tors. theta energy: -59.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -650.171183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.171183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.171183 (E_RNA) where: Base-Base interactions energy: -454.497 where: short stacking energy: -190.490 Base-Backbone interact. energy: -0.676 local terms energy: -194.997445 where: bonds (distance) C4'-P energy: -36.220 bonds (distance) P-C4' energy: -37.944 flat angles C4'-P-C4' energy: -42.339 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -57.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -627.579937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.579937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.579937 (E_RNA) where: Base-Base interactions energy: -436.932 where: short stacking energy: -169.439 Base-Backbone interact. energy: -1.140 local terms energy: -189.508440 where: bonds (distance) C4'-P energy: -34.902 bonds (distance) P-C4' energy: -35.155 flat angles C4'-P-C4' energy: -42.276 flat angles P-C4'-P energy: -27.513 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -629.414016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.414016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.414016 (E_RNA) where: Base-Base interactions energy: -457.145 where: short stacking energy: -186.239 Base-Backbone interact. energy: -0.311 local terms energy: -171.957468 where: bonds (distance) C4'-P energy: -33.977 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -37.662 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -55.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -586.641667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.641667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.641667 (E_RNA) where: Base-Base interactions energy: -408.991 where: short stacking energy: -164.878 Base-Backbone interact. energy: 0.454 local terms energy: -178.104564 where: bonds (distance) C4'-P energy: -26.982 bonds (distance) P-C4' energy: -33.845 flat angles C4'-P-C4' energy: -42.659 flat angles P-C4'-P energy: -33.438 tors. eta vs tors. theta energy: -41.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -511.059560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.059560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.059560 (E_RNA) where: Base-Base interactions energy: -325.488 where: short stacking energy: -150.896 Base-Backbone interact. energy: -0.511 local terms energy: -185.060857 where: bonds (distance) C4'-P energy: -37.883 bonds (distance) P-C4' energy: -36.586 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -29.823 tors. eta vs tors. theta energy: -46.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -449.668556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.668556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.668556 (E_RNA) where: Base-Base interactions energy: -298.980 where: short stacking energy: -131.722 Base-Backbone interact. energy: 0.624 local terms energy: -151.312540 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -43.469 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -32.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -428.932478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.932478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.932478 (E_RNA) where: Base-Base interactions energy: -286.602 where: short stacking energy: -127.628 Base-Backbone interact. energy: 4.871 local terms energy: -147.201888 where: bonds (distance) C4'-P energy: -32.431 bonds (distance) P-C4' energy: -36.367 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -26.945 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: 2 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -375.779607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.779607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.779607 (E_RNA) where: Base-Base interactions energy: -222.777 where: short stacking energy: -103.425 Base-Backbone interact. energy: -0.492 local terms energy: -152.511008 where: bonds (distance) C4'-P energy: -29.809 bonds (distance) P-C4' energy: -41.392 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -27.834 tors. eta vs tors. theta energy: -27.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -693.555931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.555931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.555931 (E_RNA) where: Base-Base interactions energy: -488.247 where: short stacking energy: -209.838 Base-Backbone interact. energy: -0.469 local terms energy: -204.839739 where: bonds (distance) C4'-P energy: -40.074 bonds (distance) P-C4' energy: -35.500 flat angles C4'-P-C4' energy: -40.066 flat angles P-C4'-P energy: -28.195 tors. eta vs tors. theta energy: -61.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -679.664562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.664562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.664562 (E_RNA) where: Base-Base interactions energy: -478.871 where: short stacking energy: -209.061 Base-Backbone interact. energy: 0.458 local terms energy: -201.252314 where: bonds (distance) C4'-P energy: -36.464 bonds (distance) P-C4' energy: -35.555 flat angles C4'-P-C4' energy: -42.499 flat angles P-C4'-P energy: -27.653 tors. eta vs tors. theta energy: -59.081 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: 7 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -638.401957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.401957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.401957 (E_RNA) where: Base-Base interactions energy: -455.023 where: short stacking energy: -192.426 Base-Backbone interact. energy: -0.583 local terms energy: -182.796225 where: bonds (distance) C4'-P energy: -37.512 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -43.004 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -46.227 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: 3 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -657.342408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.342408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.342408 (E_RNA) where: Base-Base interactions energy: -466.245 where: short stacking energy: -196.796 Base-Backbone interact. energy: -0.438 local terms energy: -190.660033 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -31.584 flat angles C4'-P-C4' energy: -49.571 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -57.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -631.214454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.214454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.214454 (E_RNA) where: Base-Base interactions energy: -451.128 where: short stacking energy: -177.547 Base-Backbone interact. energy: -1.216 local terms energy: -178.870841 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -33.493 flat angles C4'-P-C4' energy: -40.744 flat angles P-C4'-P energy: -28.052 tors. eta vs tors. theta energy: -54.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -607.692117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.692117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.692117 (E_RNA) where: Base-Base interactions energy: -432.068 where: short stacking energy: -168.043 Base-Backbone interact. energy: -0.646 local terms energy: -174.977614 where: bonds (distance) C4'-P energy: -31.336 bonds (distance) P-C4' energy: -37.405 flat angles C4'-P-C4' energy: -36.465 flat angles P-C4'-P energy: -23.053 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: 312 Temperature: 1.200000 Total energy: -516.051312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.051312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.051312 (E_RNA) where: Base-Base interactions energy: -340.173 where: short stacking energy: -145.827 Base-Backbone interact. energy: -1.455 local terms energy: -174.424105 where: bonds (distance) C4'-P energy: -32.568 bonds (distance) P-C4' energy: -36.164 flat angles C4'-P-C4' energy: -36.210 flat angles P-C4'-P energy: -30.218 tors. eta vs tors. theta energy: -39.264 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: 312 Temperature: 1.250000 Total energy: -490.842207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.842207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.842207 (E_RNA) where: Base-Base interactions energy: -328.291 where: short stacking energy: -133.938 Base-Backbone interact. energy: -0.823 local terms energy: -161.728014 where: bonds (distance) C4'-P energy: -36.788 bonds (distance) P-C4' energy: -34.067 flat angles C4'-P-C4' energy: -37.954 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -31.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -430.446605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.446605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.446605 (E_RNA) where: Base-Base interactions energy: -290.363 where: short stacking energy: -119.176 Base-Backbone interact. energy: -1.313 local terms energy: -138.769976 where: bonds (distance) C4'-P energy: -36.807 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -22.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -375.973017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.973017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.973017 (E_RNA) where: Base-Base interactions energy: -237.564 where: short stacking energy: -105.562 Base-Backbone interact. energy: -0.329 local terms energy: -138.079630 where: bonds (distance) C4'-P energy: -31.003 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -36.475 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -23.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -702.545128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.545128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.545128 (E_RNA) where: Base-Base interactions energy: -486.476 where: short stacking energy: -208.930 Base-Backbone interact. energy: -0.157 local terms energy: -215.912145 where: bonds (distance) C4'-P energy: -41.539 bonds (distance) P-C4' energy: -40.399 flat angles C4'-P-C4' energy: -43.632 flat angles P-C4'-P energy: -35.330 tors. eta vs tors. theta energy: -55.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -675.902982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.902982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.902982 (E_RNA) where: Base-Base interactions energy: -467.915 where: short stacking energy: -201.294 Base-Backbone interact. energy: -0.604 local terms energy: -207.384123 where: bonds (distance) C4'-P energy: -35.077 bonds (distance) P-C4' energy: -40.144 flat angles C4'-P-C4' energy: -44.288 flat angles P-C4'-P energy: -28.242 tors. eta vs tors. theta energy: -59.634 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: 7 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -647.482296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.482296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.482296 (E_RNA) where: Base-Base interactions energy: -459.284 where: short stacking energy: -190.045 Base-Backbone interact. energy: -0.695 local terms energy: -187.502729 where: bonds (distance) C4'-P energy: -36.638 bonds (distance) P-C4' energy: -35.950 flat angles C4'-P-C4' energy: -35.618 flat angles P-C4'-P energy: -28.504 tors. eta vs tors. theta energy: -50.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -646.448759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.448759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.448759 (E_RNA) where: Base-Base interactions energy: -460.302 where: short stacking energy: -193.949 Base-Backbone interact. energy: 0.911 local terms energy: -187.057627 where: bonds (distance) C4'-P energy: -31.343 bonds (distance) P-C4' energy: -35.088 flat angles C4'-P-C4' energy: -43.763 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -53.896 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: 5, replica: 9 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -645.167254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.167254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.167254 (E_RNA) where: Base-Base interactions energy: -458.558 where: short stacking energy: -194.090 Base-Backbone interact. energy: -0.451 local terms energy: -186.158542 where: bonds (distance) C4'-P energy: -34.397 bonds (distance) P-C4' energy: -34.612 flat angles C4'-P-C4' energy: -42.876 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -46.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -610.203348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.203348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.203348 (E_RNA) where: Base-Base interactions energy: -425.478 where: short stacking energy: -177.771 Base-Backbone interact. energy: -0.428 local terms energy: -184.296767 where: bonds (distance) C4'-P energy: -31.138 bonds (distance) P-C4' energy: -36.064 flat angles C4'-P-C4' energy: -38.914 flat angles P-C4'-P energy: -31.134 tors. eta vs tors. theta energy: -47.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -516.963892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.963892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.963892 (E_RNA) where: Base-Base interactions energy: -363.697 where: short stacking energy: -142.472 Base-Backbone interact. energy: -0.411 local terms energy: -152.856200 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -33.180 flat angles C4'-P-C4' energy: -35.431 flat angles P-C4'-P energy: -23.808 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: 5 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -467.795634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.795634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.795634 (E_RNA) where: Base-Base interactions energy: -314.358 where: short stacking energy: -132.449 Base-Backbone interact. energy: -0.579 local terms energy: -152.859163 where: bonds (distance) C4'-P energy: -37.370 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -27.683 tors. eta vs tors. theta energy: -26.463 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: 9, replica: 4 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -425.735466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.735466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.735466 (E_RNA) where: Base-Base interactions energy: -290.648 where: short stacking energy: -123.179 Base-Backbone interact. energy: -0.640 local terms energy: -134.447407 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -35.096 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -26.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -371.971272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.971272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.971272 (E_RNA) where: Base-Base interactions energy: -241.082 where: short stacking energy: -120.549 Base-Backbone interact. energy: 2.629 local terms energy: -133.518583 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -37.680 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -22.729 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: 1, replica: 10 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -701.340227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.340227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.340227 (E_RNA) where: Base-Base interactions energy: -497.434 where: short stacking energy: -207.001 Base-Backbone interact. energy: -0.192 local terms energy: -203.713911 where: bonds (distance) C4'-P energy: -37.142 bonds (distance) P-C4' energy: -37.741 flat angles C4'-P-C4' energy: -41.653 flat angles P-C4'-P energy: -31.991 tors. eta vs tors. theta energy: -55.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -687.610359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.610359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.610359 (E_RNA) where: Base-Base interactions energy: -472.971 where: short stacking energy: -208.846 Base-Backbone interact. energy: -1.207 local terms energy: -213.431882 where: bonds (distance) C4'-P energy: -34.018 bonds (distance) P-C4' energy: -42.136 flat angles C4'-P-C4' energy: -43.662 flat angles P-C4'-P energy: -33.827 tors. eta vs tors. theta energy: -59.790 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: 3, replica: 7 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -661.062801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.062801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.062801 (E_RNA) where: Base-Base interactions energy: -453.532 where: short stacking energy: -189.803 Base-Backbone interact. energy: -1.185 local terms energy: -206.344964 where: bonds (distance) C4'-P energy: -37.916 bonds (distance) P-C4' energy: -37.685 flat angles C4'-P-C4' energy: -43.966 flat angles P-C4'-P energy: -30.016 tors. eta vs tors. theta energy: -56.762 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: 4, replica: 3 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -646.418703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.418703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.418703 (E_RNA) where: Base-Base interactions energy: -450.918 where: short stacking energy: -194.694 Base-Backbone interact. energy: 0.245 local terms energy: -195.745561 where: bonds (distance) C4'-P energy: -39.578 bonds (distance) P-C4' energy: -37.138 flat angles C4'-P-C4' energy: -42.057 flat angles P-C4'-P energy: -27.928 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: 9 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -627.954557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.954557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.954557 (E_RNA) where: Base-Base interactions energy: -449.605 where: short stacking energy: -181.384 Base-Backbone interact. energy: -2.480 local terms energy: -175.869702 where: bonds (distance) C4'-P energy: -31.760 bonds (distance) P-C4' energy: -33.633 flat angles C4'-P-C4' energy: -37.323 flat angles P-C4'-P energy: -29.785 tors. eta vs tors. theta energy: -43.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -575.606696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.606696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.606696 (E_RNA) where: Base-Base interactions energy: -401.762 where: short stacking energy: -166.117 Base-Backbone interact. energy: -0.947 local terms energy: -172.896853 where: bonds (distance) C4'-P energy: -35.027 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -40.948 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -41.583 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: 7, replica: 5 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -502.437172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.437172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.437172 (E_RNA) where: Base-Base interactions energy: -333.933 where: short stacking energy: -146.835 Base-Backbone interact. energy: -1.020 local terms energy: -167.484856 where: bonds (distance) C4'-P energy: -36.653 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -37.616 flat angles P-C4'-P energy: -28.113 tors. eta vs tors. theta energy: -35.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -487.042001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.042001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.042001 (E_RNA) where: Base-Base interactions energy: -338.547 where: short stacking energy: -142.168 Base-Backbone interact. energy: -1.584 local terms energy: -146.910412 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -35.745 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -33.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -423.030543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.030543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.030543 (E_RNA) where: Base-Base interactions energy: -282.983 where: short stacking energy: -114.927 Base-Backbone interact. energy: -0.392 local terms energy: -139.655298 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -40.258 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -28.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -352.954540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.954540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.954540 (E_RNA) where: Base-Base interactions energy: -211.983 where: short stacking energy: -102.424 Base-Backbone interact. energy: -0.195 local terms energy: -140.775899 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -38.776 flat angles C4'-P-C4' energy: -34.952 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -24.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -702.354146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.354146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.354146 (E_RNA) where: Base-Base interactions energy: -489.774 where: short stacking energy: -195.501 Base-Backbone interact. energy: -1.922 local terms energy: -210.658999 where: bonds (distance) C4'-P energy: -42.939 bonds (distance) P-C4' energy: -39.623 flat angles C4'-P-C4' energy: -40.854 flat angles P-C4'-P energy: -31.323 tors. eta vs tors. theta energy: -55.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -688.562270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.562270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.562270 (E_RNA) where: Base-Base interactions energy: -478.816 where: short stacking energy: -209.740 Base-Backbone interact. energy: -2.493 local terms energy: -207.252830 where: bonds (distance) C4'-P energy: -40.518 bonds (distance) P-C4' energy: -39.060 flat angles C4'-P-C4' energy: -44.265 flat angles P-C4'-P energy: -27.778 tors. eta vs tors. theta energy: -55.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -680.288338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.288338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.288338 (E_RNA) where: Base-Base interactions energy: -491.389 where: short stacking energy: -197.656 Base-Backbone interact. energy: -0.141 local terms energy: -188.758362 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -35.137 flat angles C4'-P-C4' energy: -43.570 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -56.434 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: 9 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -645.378523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.378523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.378523 (E_RNA) where: Base-Base interactions energy: -455.005 where: short stacking energy: -197.826 Base-Backbone interact. energy: -0.463 local terms energy: -189.911169 where: bonds (distance) C4'-P energy: -38.255 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -42.351 flat angles P-C4'-P energy: -28.315 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -629.279477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.279477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.279477 (E_RNA) where: Base-Base interactions energy: -445.349 where: short stacking energy: -189.177 Base-Backbone interact. energy: 0.813 local terms energy: -184.743249 where: bonds (distance) C4'-P energy: -31.403 bonds (distance) P-C4' energy: -43.213 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -50.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -593.976803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.976803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.976803 (E_RNA) where: Base-Base interactions energy: -417.008 where: short stacking energy: -173.954 Base-Backbone interact. energy: 1.392 local terms energy: -178.360667 where: bonds (distance) C4'-P energy: -33.752 bonds (distance) P-C4' energy: -34.863 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -30.202 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: 7, replica: 5 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -490.210299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.210299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.210299 (E_RNA) where: Base-Base interactions energy: -319.437 where: short stacking energy: -144.616 Base-Backbone interact. energy: -0.094 local terms energy: -170.679972 where: bonds (distance) C4'-P energy: -42.152 bonds (distance) P-C4' energy: -34.616 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -38.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -469.962889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.962889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.962889 (E_RNA) where: Base-Base interactions energy: -301.660 where: short stacking energy: -130.254 Base-Backbone interact. energy: -1.143 local terms energy: -167.160319 where: bonds (distance) C4'-P energy: -33.742 bonds (distance) P-C4' energy: -40.317 flat angles C4'-P-C4' energy: -38.039 flat angles P-C4'-P energy: -28.624 tors. eta vs tors. theta energy: -26.438 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: 4 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -399.505598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.505598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.505598 (E_RNA) where: Base-Base interactions energy: -266.365 where: short stacking energy: -122.788 Base-Backbone interact. energy: -0.425 local terms energy: -132.715518 where: bonds (distance) C4'-P energy: -32.357 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -19.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -359.884603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.884603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.884603 (E_RNA) where: Base-Base interactions energy: -234.512 where: short stacking energy: -110.213 Base-Backbone interact. energy: -0.181 local terms energy: -125.192115 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -32.637 flat angles C4'-P-C4' energy: -23.710 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -24.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -699.621125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.621125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.621125 (E_RNA) where: Base-Base interactions energy: -496.866 where: short stacking energy: -188.713 Base-Backbone interact. energy: -0.725 local terms energy: -202.030039 where: bonds (distance) C4'-P energy: -36.510 bonds (distance) P-C4' energy: -38.369 flat angles C4'-P-C4' energy: -47.874 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -53.780 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: 2, replica: 8 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -689.214223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.214223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.214223 (E_RNA) where: Base-Base interactions energy: -479.064 where: short stacking energy: -191.818 Base-Backbone interact. energy: 0.737 local terms energy: -210.887037 where: bonds (distance) C4'-P energy: -43.330 bonds (distance) P-C4' energy: -41.192 flat angles C4'-P-C4' energy: -40.082 flat angles P-C4'-P energy: -30.357 tors. eta vs tors. theta energy: -55.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -664.583418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.583418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.583418 (E_RNA) where: Base-Base interactions energy: -464.606 where: short stacking energy: -187.118 Base-Backbone interact. energy: 0.139 local terms energy: -200.117346 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -43.218 flat angles C4'-P-C4' energy: -44.017 flat angles P-C4'-P energy: -30.943 tors. eta vs tors. theta energy: -51.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -644.285689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.285689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.285689 (E_RNA) where: Base-Base interactions energy: -449.669 where: short stacking energy: -188.368 Base-Backbone interact. energy: -0.273 local terms energy: -194.344051 where: bonds (distance) C4'-P energy: -41.666 bonds (distance) P-C4' energy: -36.961 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -27.129 tors. eta vs tors. theta energy: -54.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -617.633541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.633541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.633541 (E_RNA) where: Base-Base interactions energy: -443.769 where: short stacking energy: -186.988 Base-Backbone interact. energy: 0.242 local terms energy: -174.106361 where: bonds (distance) C4'-P energy: -32.119 bonds (distance) P-C4' energy: -32.268 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -610.014415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.014415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.014415 (E_RNA) where: Base-Base interactions energy: -423.219 where: short stacking energy: -171.376 Base-Backbone interact. energy: -0.717 local terms energy: -186.079180 where: bonds (distance) C4'-P energy: -34.131 bonds (distance) P-C4' energy: -36.702 flat angles C4'-P-C4' energy: -39.001 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -49.256 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: 7, replica: 5 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -489.440141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.440141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.440141 (E_RNA) where: Base-Base interactions energy: -322.700 where: short stacking energy: -165.990 Base-Backbone interact. energy: -0.171 local terms energy: -166.569337 where: bonds (distance) C4'-P energy: -32.666 bonds (distance) P-C4' energy: -36.785 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -36.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -471.821644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.821644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.821644 (E_RNA) where: Base-Base interactions energy: -298.550 where: short stacking energy: -142.827 Base-Backbone interact. energy: -0.348 local terms energy: -172.923610 where: bonds (distance) C4'-P energy: -34.994 bonds (distance) P-C4' energy: -40.083 flat angles C4'-P-C4' energy: -38.329 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -33.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -371.714965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.714965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.714965 (E_RNA) where: Base-Base interactions energy: -229.477 where: short stacking energy: -105.328 Base-Backbone interact. energy: -1.874 local terms energy: -140.364550 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -33.037 flat angles C4'-P-C4' energy: -34.429 flat angles P-C4'-P energy: -29.633 tors. eta vs tors. theta energy: -20.136 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: 10, replica: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -376.094791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.094791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.094791 (E_RNA) where: Base-Base interactions energy: -255.824 where: short stacking energy: -112.783 Base-Backbone interact. energy: 1.062 local terms energy: -121.333187 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -33.439 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -27.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -689.316780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.316780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.316780 (E_RNA) where: Base-Base interactions energy: -490.701 where: short stacking energy: -194.699 Base-Backbone interact. energy: -0.243 local terms energy: -198.372789 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -41.875 flat angles C4'-P-C4' energy: -42.066 flat angles P-C4'-P energy: -33.780 tors. eta vs tors. theta energy: -53.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -664.177560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.177560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.177560 (E_RNA) where: Base-Base interactions energy: -473.247 where: short stacking energy: -178.722 Base-Backbone interact. energy: 0.730 local terms energy: -191.661418 where: bonds (distance) C4'-P energy: -34.935 bonds (distance) P-C4' energy: -35.829 flat angles C4'-P-C4' energy: -38.160 flat angles P-C4'-P energy: -32.142 tors. eta vs tors. theta energy: -50.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -681.305288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.305288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.305288 (E_RNA) where: Base-Base interactions energy: -474.325 where: short stacking energy: -205.048 Base-Backbone interact. energy: -0.868 local terms energy: -206.112803 where: bonds (distance) C4'-P energy: -40.665 bonds (distance) P-C4' energy: -32.594 flat angles C4'-P-C4' energy: -45.738 flat angles P-C4'-P energy: -30.206 tors. eta vs tors. theta energy: -56.910 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: 4, replica: 7 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -647.911631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.911631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.911631 (E_RNA) where: Base-Base interactions energy: -455.238 where: short stacking energy: -173.672 Base-Backbone interact. energy: -1.345 local terms energy: -191.328318 where: bonds (distance) C4'-P energy: -34.041 bonds (distance) P-C4' energy: -40.045 flat angles C4'-P-C4' energy: -37.153 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -53.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -620.166425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.166425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.166425 (E_RNA) where: Base-Base interactions energy: -443.938 where: short stacking energy: -184.216 Base-Backbone interact. energy: -0.612 local terms energy: -175.616819 where: bonds (distance) C4'-P energy: -36.982 bonds (distance) P-C4' energy: -34.438 flat angles C4'-P-C4' energy: -40.372 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -46.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -619.487502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.487502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.487502 (E_RNA) where: Base-Base interactions energy: -429.532 where: short stacking energy: -177.151 Base-Backbone interact. energy: -0.282 local terms energy: -189.673646 where: bonds (distance) C4'-P energy: -33.822 bonds (distance) P-C4' energy: -39.217 flat angles C4'-P-C4' energy: -35.817 flat angles P-C4'-P energy: -32.256 tors. eta vs tors. theta energy: -48.561 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: 5 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -467.199068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.199068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.199068 (E_RNA) where: Base-Base interactions energy: -327.218 where: short stacking energy: -141.973 Base-Backbone interact. energy: 0.178 local terms energy: -140.159501 where: bonds (distance) C4'-P energy: -30.303 bonds (distance) P-C4' energy: -37.071 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -26.909 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: 8, replica: 1 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -466.486162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.486162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.486162 (E_RNA) where: Base-Base interactions energy: -320.853 where: short stacking energy: -131.972 Base-Backbone interact. energy: -1.193 local terms energy: -144.440137 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -33.854 flat angles C4'-P-C4' energy: -39.247 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -37.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -390.953677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.953677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.953677 (E_RNA) where: Base-Base interactions energy: -253.893 where: short stacking energy: -124.537 Base-Backbone interact. energy: -1.231 local terms energy: -135.829399 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -17.800 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: 10, replica: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -377.624264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.624264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.624264 (E_RNA) where: Base-Base interactions energy: -255.772 where: short stacking energy: -113.107 Base-Backbone interact. energy: -1.799 local terms energy: -120.053182 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -10.142 tors. eta vs tors. theta energy: -27.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -678.207178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.207178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.207178 (E_RNA) where: Base-Base interactions energy: -477.074 where: short stacking energy: -198.734 Base-Backbone interact. energy: 2.105 local terms energy: -203.238302 where: bonds (distance) C4'-P energy: -38.438 bonds (distance) P-C4' energy: -41.085 flat angles C4'-P-C4' energy: -40.632 flat angles P-C4'-P energy: -31.618 tors. eta vs tors. theta energy: -51.466 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: 10 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -681.818703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.818703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.818703 (E_RNA) where: Base-Base interactions energy: -481.024 where: short stacking energy: -194.108 Base-Backbone interact. energy: -1.711 local terms energy: -199.083824 where: bonds (distance) C4'-P energy: -31.812 bonds (distance) P-C4' energy: -44.143 flat angles C4'-P-C4' energy: -41.864 flat angles P-C4'-P energy: -27.588 tors. eta vs tors. theta energy: -53.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -661.698838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.698838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.698838 (E_RNA) where: Base-Base interactions energy: -462.146 where: short stacking energy: -183.060 Base-Backbone interact. energy: -1.264 local terms energy: -198.288798 where: bonds (distance) C4'-P energy: -32.389 bonds (distance) P-C4' energy: -36.351 flat angles C4'-P-C4' energy: -44.023 flat angles P-C4'-P energy: -30.611 tors. eta vs tors. theta energy: -54.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -628.483711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.483711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.483711 (E_RNA) where: Base-Base interactions energy: -431.965 where: short stacking energy: -183.422 Base-Backbone interact. energy: -2.409 local terms energy: -194.109660 where: bonds (distance) C4'-P energy: -35.624 bonds (distance) P-C4' energy: -39.231 flat angles C4'-P-C4' energy: -37.402 flat angles P-C4'-P energy: -29.297 tors. eta vs tors. theta energy: -52.556 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: 318 Temperature: 1.100000 Total energy: -608.475467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.475467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.475467 (E_RNA) where: Base-Base interactions energy: -417.959 where: short stacking energy: -168.059 Base-Backbone interact. energy: -0.751 local terms energy: -189.764674 where: bonds (distance) C4'-P energy: -35.805 bonds (distance) P-C4' energy: -43.549 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -615.884235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.884235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.884235 (E_RNA) where: Base-Base interactions energy: -422.949 where: short stacking energy: -172.546 Base-Backbone interact. energy: 0.081 local terms energy: -193.015565 where: bonds (distance) C4'-P energy: -39.179 bonds (distance) P-C4' energy: -33.182 flat angles C4'-P-C4' energy: -43.621 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -53.618 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: 7, replica: 1 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -507.161532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.161532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.161532 (E_RNA) where: Base-Base interactions energy: -347.186 where: short stacking energy: -148.837 Base-Backbone interact. energy: -1.121 local terms energy: -158.854114 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -35.670 flat angles C4'-P-C4' energy: -35.795 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -38.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -474.949344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.949344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.949344 (E_RNA) where: Base-Base interactions energy: -323.645 where: short stacking energy: -147.670 Base-Backbone interact. energy: -0.571 local terms energy: -150.732763 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -36.105 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: 2 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -387.731133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.731133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.731133 (E_RNA) where: Base-Base interactions energy: -259.114 where: short stacking energy: -119.036 Base-Backbone interact. energy: 1.240 local terms energy: -129.857969 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -37.340 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -21.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -348.140530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.140530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.140530 (E_RNA) where: Base-Base interactions energy: -212.583 where: short stacking energy: -90.151 Base-Backbone interact. energy: -1.144 local terms energy: -134.412891 where: bonds (distance) C4'-P energy: -31.693 bonds (distance) P-C4' energy: -42.008 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -16.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -685.218922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.218922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.218922 (E_RNA) where: Base-Base interactions energy: -481.590 where: short stacking energy: -200.620 Base-Backbone interact. energy: 1.303 local terms energy: -204.932492 where: bonds (distance) C4'-P energy: -38.686 bonds (distance) P-C4' energy: -34.996 flat angles C4'-P-C4' energy: -42.118 flat angles P-C4'-P energy: -31.894 tors. eta vs tors. theta energy: -57.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -685.364180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.364180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.364180 (E_RNA) where: Base-Base interactions energy: -484.652 where: short stacking energy: -205.342 Base-Backbone interact. energy: -0.835 local terms energy: -199.877173 where: bonds (distance) C4'-P energy: -35.436 bonds (distance) P-C4' energy: -37.233 flat angles C4'-P-C4' energy: -39.078 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -62.337 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: 9 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -622.383352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.383352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.383352 (E_RNA) where: Base-Base interactions energy: -421.197 where: short stacking energy: -178.075 Base-Backbone interact. energy: -0.901 local terms energy: -200.284875 where: bonds (distance) C4'-P energy: -35.857 bonds (distance) P-C4' energy: -40.793 flat angles C4'-P-C4' energy: -44.179 flat angles P-C4'-P energy: -29.487 tors. eta vs tors. theta energy: -49.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -633.862476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.862476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.862476 (E_RNA) where: Base-Base interactions energy: -450.939 where: short stacking energy: -185.745 Base-Backbone interact. energy: -0.270 local terms energy: -182.654142 where: bonds (distance) C4'-P energy: -36.111 bonds (distance) P-C4' energy: -33.742 flat angles C4'-P-C4' energy: -42.112 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -49.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -607.457319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.457319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.457319 (E_RNA) where: Base-Base interactions energy: -432.489 where: short stacking energy: -176.819 Base-Backbone interact. energy: -1.228 local terms energy: -173.740100 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -37.268 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -610.352659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.352659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.352659 (E_RNA) where: Base-Base interactions energy: -431.406 where: short stacking energy: -173.381 Base-Backbone interact. energy: -0.210 local terms energy: -178.736862 where: bonds (distance) C4'-P energy: -31.661 bonds (distance) P-C4' energy: -37.631 flat angles C4'-P-C4' energy: -34.201 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -475.969072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.969072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.969072 (E_RNA) where: Base-Base interactions energy: -338.283 where: short stacking energy: -151.509 Base-Backbone interact. energy: 0.932 local terms energy: -138.617542 where: bonds (distance) C4'-P energy: -35.378 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -27.798 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: 8, replica: 5 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -469.004234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.004234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.004234 (E_RNA) where: Base-Base interactions energy: -319.890 where: short stacking energy: -147.950 Base-Backbone interact. energy: 0.089 local terms energy: -149.202721 where: bonds (distance) C4'-P energy: -34.286 bonds (distance) P-C4' energy: -32.187 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -31.901 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: 2 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -375.375825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.375825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.375825 (E_RNA) where: Base-Base interactions energy: -234.128 where: short stacking energy: -109.324 Base-Backbone interact. energy: -0.551 local terms energy: -140.696728 where: bonds (distance) C4'-P energy: -31.721 bonds (distance) P-C4' energy: -38.222 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -22.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -368.808890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.808890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.808890 (E_RNA) where: Base-Base interactions energy: -219.502 where: short stacking energy: -93.513 Base-Backbone interact. energy: -0.748 local terms energy: -148.559176 where: bonds (distance) C4'-P energy: -35.046 bonds (distance) P-C4' energy: -38.159 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -22.075 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: 10 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -691.964682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.964682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.964682 (E_RNA) where: Base-Base interactions energy: -487.120 where: short stacking energy: -199.275 Base-Backbone interact. energy: -0.075 local terms energy: -204.770227 where: bonds (distance) C4'-P energy: -39.425 bonds (distance) P-C4' energy: -33.810 flat angles C4'-P-C4' energy: -43.559 flat angles P-C4'-P energy: -28.098 tors. eta vs tors. theta energy: -59.878 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: 8 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -680.969617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.969617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.969617 (E_RNA) where: Base-Base interactions energy: -472.618 where: short stacking energy: -193.308 Base-Backbone interact. energy: 1.196 local terms energy: -209.547390 where: bonds (distance) C4'-P energy: -39.866 bonds (distance) P-C4' energy: -42.087 flat angles C4'-P-C4' energy: -40.785 flat angles P-C4'-P energy: -32.007 tors. eta vs tors. theta energy: -54.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -676.781837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.781837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.781837 (E_RNA) where: Base-Base interactions energy: -478.973 where: short stacking energy: -206.281 Base-Backbone interact. energy: -0.095 local terms energy: -197.713866 where: bonds (distance) C4'-P energy: -38.798 bonds (distance) P-C4' energy: -36.296 flat angles C4'-P-C4' energy: -38.966 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -56.664 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: 9 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -638.333438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.333438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.333438 (E_RNA) where: Base-Base interactions energy: -440.635 where: short stacking energy: -176.402 Base-Backbone interact. energy: -0.777 local terms energy: -196.920859 where: bonds (distance) C4'-P energy: -32.440 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -46.088 flat angles P-C4'-P energy: -31.403 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: 3 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -631.970815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.970815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.970815 (E_RNA) where: Base-Base interactions energy: -427.260 where: short stacking energy: -176.230 Base-Backbone interact. energy: -0.005 local terms energy: -204.705460 where: bonds (distance) C4'-P energy: -43.770 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -45.524 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -60.412 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: 6, replica: 7 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -603.976919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.976919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.976919 (E_RNA) where: Base-Base interactions energy: -420.126 where: short stacking energy: -163.013 Base-Backbone interact. energy: 0.038 local terms energy: -183.888633 where: bonds (distance) C4'-P energy: -34.909 bonds (distance) P-C4' energy: -37.504 flat angles C4'-P-C4' energy: -38.786 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -53.577 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: 5 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -458.788490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.788490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.788490 (E_RNA) where: Base-Base interactions energy: -302.059 where: short stacking energy: -136.914 Base-Backbone interact. energy: -0.281 local terms energy: -156.449043 where: bonds (distance) C4'-P energy: -29.843 bonds (distance) P-C4' energy: -39.150 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -26.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -425.108375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.108375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.108375 (E_RNA) where: Base-Base interactions energy: -275.546 where: short stacking energy: -116.804 Base-Backbone interact. energy: -0.428 local terms energy: -149.134605 where: bonds (distance) C4'-P energy: -34.199 bonds (distance) P-C4' energy: -37.972 flat angles C4'-P-C4' energy: -34.659 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -26.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -378.016335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.016335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.016335 (E_RNA) where: Base-Base interactions energy: -235.157 where: short stacking energy: -127.579 Base-Backbone interact. energy: 3.829 local terms energy: -146.688784 where: bonds (distance) C4'-P energy: -31.350 bonds (distance) P-C4' energy: -31.366 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -29.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -357.617850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.617850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.617850 (E_RNA) where: Base-Base interactions energy: -231.393 where: short stacking energy: -103.638 Base-Backbone interact. energy: -0.317 local terms energy: -125.908149 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -15.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -685.590811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.590811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.590811 (E_RNA) where: Base-Base interactions energy: -480.977 where: short stacking energy: -197.474 Base-Backbone interact. energy: -0.733 local terms energy: -203.880720 where: bonds (distance) C4'-P energy: -33.070 bonds (distance) P-C4' energy: -42.885 flat angles C4'-P-C4' energy: -48.113 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -57.173 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: 6 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -677.123574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.123574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.123574 (E_RNA) where: Base-Base interactions energy: -477.092 where: short stacking energy: -195.390 Base-Backbone interact. energy: 1.800 local terms energy: -201.831535 where: bonds (distance) C4'-P energy: -42.446 bonds (distance) P-C4' energy: -36.469 flat angles C4'-P-C4' energy: -42.836 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -53.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -661.304661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.304661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.304661 (E_RNA) where: Base-Base interactions energy: -458.078 where: short stacking energy: -199.564 Base-Backbone interact. energy: -0.077 local terms energy: -203.149534 where: bonds (distance) C4'-P energy: -30.980 bonds (distance) P-C4' energy: -41.098 flat angles C4'-P-C4' energy: -39.462 flat angles P-C4'-P energy: -30.127 tors. eta vs tors. theta energy: -61.482 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: 3 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -630.355158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.355158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.355158 (E_RNA) where: Base-Base interactions energy: -423.898 where: short stacking energy: -171.159 Base-Backbone interact. energy: -0.181 local terms energy: -206.276835 where: bonds (distance) C4'-P energy: -40.700 bonds (distance) P-C4' energy: -38.845 flat angles C4'-P-C4' energy: -38.680 flat angles P-C4'-P energy: -31.858 tors. eta vs tors. theta energy: -56.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -619.639636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.639636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.639636 (E_RNA) where: Base-Base interactions energy: -423.989 where: short stacking energy: -172.386 Base-Backbone interact. energy: -0.852 local terms energy: -194.798847 where: bonds (distance) C4'-P energy: -33.632 bonds (distance) P-C4' energy: -33.877 flat angles C4'-P-C4' energy: -45.482 flat angles P-C4'-P energy: -32.152 tors. eta vs tors. theta energy: -49.656 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: 7 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -597.719830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.719830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.719830 (E_RNA) where: Base-Base interactions energy: -416.504 where: short stacking energy: -153.303 Base-Backbone interact. energy: 0.021 local terms energy: -181.236388 where: bonds (distance) C4'-P energy: -32.976 bonds (distance) P-C4' energy: -33.714 flat angles C4'-P-C4' energy: -39.830 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -48.921 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: 5 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -477.447252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.447252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.447252 (E_RNA) where: Base-Base interactions energy: -309.690 where: short stacking energy: -141.118 Base-Backbone interact. energy: 1.880 local terms energy: -169.637604 where: bonds (distance) C4'-P energy: -38.504 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -29.727 tors. eta vs tors. theta energy: -36.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -453.421730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.421730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.421730 (E_RNA) where: Base-Base interactions energy: -283.946 where: short stacking energy: -139.550 Base-Backbone interact. energy: 0.226 local terms energy: -169.701672 where: bonds (distance) C4'-P energy: -34.886 bonds (distance) P-C4' energy: -36.522 flat angles C4'-P-C4' energy: -38.543 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -35.901 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: 4 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -385.388197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.388197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.388197 (E_RNA) where: Base-Base interactions energy: -232.590 where: short stacking energy: -124.928 Base-Backbone interact. energy: -0.562 local terms energy: -152.236271 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -42.005 flat angles C4'-P-C4' energy: -41.672 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -26.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -372.120903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.120903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.120903 (E_RNA) where: Base-Base interactions energy: -229.258 where: short stacking energy: -98.431 Base-Backbone interact. energy: -0.988 local terms energy: -141.875193 where: bonds (distance) C4'-P energy: -38.041 bonds (distance) P-C4' energy: -35.070 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -16.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -698.761499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.761499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.761499 (E_RNA) where: Base-Base interactions energy: -495.935 where: short stacking energy: -207.113 Base-Backbone interact. energy: -0.750 local terms energy: -202.076601 where: bonds (distance) C4'-P energy: -32.814 bonds (distance) P-C4' energy: -37.430 flat angles C4'-P-C4' energy: -38.554 flat angles P-C4'-P energy: -34.128 tors. eta vs tors. theta energy: -59.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -664.636708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.636708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.636708 (E_RNA) where: Base-Base interactions energy: -474.440 where: short stacking energy: -200.988 Base-Backbone interact. energy: -0.241 local terms energy: -189.956293 where: bonds (distance) C4'-P energy: -34.295 bonds (distance) P-C4' energy: -36.549 flat angles C4'-P-C4' energy: -36.766 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -55.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -647.942926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.942926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.942926 (E_RNA) where: Base-Base interactions energy: -445.868 where: short stacking energy: -198.304 Base-Backbone interact. energy: 1.687 local terms energy: -203.761979 where: bonds (distance) C4'-P energy: -40.462 bonds (distance) P-C4' energy: -36.520 flat angles C4'-P-C4' energy: -40.645 flat angles P-C4'-P energy: -30.839 tors. eta vs tors. theta energy: -55.295 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: 3 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -634.866416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.866416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.866416 (E_RNA) where: Base-Base interactions energy: -440.951 where: short stacking energy: -175.416 Base-Backbone interact. energy: -0.681 local terms energy: -193.234021 where: bonds (distance) C4'-P energy: -37.025 bonds (distance) P-C4' energy: -32.416 flat angles C4'-P-C4' energy: -38.028 flat angles P-C4'-P energy: -29.439 tors. eta vs tors. theta energy: -56.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -623.715180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.715180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.715180 (E_RNA) where: Base-Base interactions energy: -434.039 where: short stacking energy: -188.399 Base-Backbone interact. energy: -0.293 local terms energy: -189.383885 where: bonds (distance) C4'-P energy: -33.236 bonds (distance) P-C4' energy: -36.541 flat angles C4'-P-C4' energy: -38.434 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -56.970 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: 9 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -591.967382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.967382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.967382 (E_RNA) where: Base-Base interactions energy: -427.067 where: short stacking energy: -155.825 Base-Backbone interact. energy: -1.303 local terms energy: -163.597398 where: bonds (distance) C4'-P energy: -31.442 bonds (distance) P-C4' energy: -37.976 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -44.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -485.321977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.321977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.321977 (E_RNA) where: Base-Base interactions energy: -320.374 where: short stacking energy: -138.668 Base-Backbone interact. energy: -0.253 local terms energy: -164.694890 where: bonds (distance) C4'-P energy: -32.601 bonds (distance) P-C4' energy: -35.955 flat angles C4'-P-C4' energy: -36.161 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -39.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -455.233898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.233898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.233898 (E_RNA) where: Base-Base interactions energy: -291.673 where: short stacking energy: -129.014 Base-Backbone interact. energy: -0.097 local terms energy: -163.464050 where: bonds (distance) C4'-P energy: -30.130 bonds (distance) P-C4' energy: -35.530 flat angles C4'-P-C4' energy: -38.821 flat angles P-C4'-P energy: -28.876 tors. eta vs tors. theta energy: -30.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -382.799667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.799667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.799667 (E_RNA) where: Base-Base interactions energy: -230.781 where: short stacking energy: -98.098 Base-Backbone interact. energy: -0.403 local terms energy: -151.615842 where: bonds (distance) C4'-P energy: -31.140 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -45.399 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -24.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -336.070067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.070067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.070067 (E_RNA) where: Base-Base interactions energy: -197.532 where: short stacking energy: -95.312 Base-Backbone interact. energy: -0.123 local terms energy: -138.415724 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -34.866 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -19.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -709.151980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.151980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.151980 (E_RNA) where: Base-Base interactions energy: -494.509 where: short stacking energy: -203.059 Base-Backbone interact. energy: -1.076 local terms energy: -213.567661 where: bonds (distance) C4'-P energy: -42.236 bonds (distance) P-C4' energy: -36.992 flat angles C4'-P-C4' energy: -43.229 flat angles P-C4'-P energy: -33.800 tors. eta vs tors. theta energy: -57.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -670.138499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.138499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.138499 (E_RNA) where: Base-Base interactions energy: -458.329 where: short stacking energy: -201.887 Base-Backbone interact. energy: -0.930 local terms energy: -210.879462 where: bonds (distance) C4'-P energy: -36.268 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -42.893 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -60.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -650.812184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.812184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.812184 (E_RNA) where: Base-Base interactions energy: -457.776 where: short stacking energy: -182.223 Base-Backbone interact. energy: -2.834 local terms energy: -190.202350 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -45.080 flat angles C4'-P-C4' energy: -39.725 flat angles P-C4'-P energy: -27.820 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -644.396162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.396162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.396162 (E_RNA) where: Base-Base interactions energy: -452.366 where: short stacking energy: -181.892 Base-Backbone interact. energy: -0.154 local terms energy: -191.876355 where: bonds (distance) C4'-P energy: -35.420 bonds (distance) P-C4' energy: -39.053 flat angles C4'-P-C4' energy: -37.470 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -54.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -630.739571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.739571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.739571 (E_RNA) where: Base-Base interactions energy: -442.877 where: short stacking energy: -189.834 Base-Backbone interact. energy: -0.172 local terms energy: -187.690513 where: bonds (distance) C4'-P energy: -34.797 bonds (distance) P-C4' energy: -40.633 flat angles C4'-P-C4' energy: -41.034 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -54.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -581.142173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.142173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.142173 (E_RNA) where: Base-Base interactions energy: -399.851 where: short stacking energy: -172.457 Base-Backbone interact. energy: -0.572 local terms energy: -180.719493 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -39.468 flat angles C4'-P-C4' energy: -41.371 flat angles P-C4'-P energy: -29.994 tors. eta vs tors. theta energy: -45.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -486.927069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.927069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.927069 (E_RNA) where: Base-Base interactions energy: -327.636 where: short stacking energy: -148.605 Base-Backbone interact. energy: -0.964 local terms energy: -158.326598 where: bonds (distance) C4'-P energy: -27.884 bonds (distance) P-C4' energy: -34.000 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -39.714 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: 1 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -476.437465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.437465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.437465 (E_RNA) where: Base-Base interactions energy: -316.366 where: short stacking energy: -141.499 Base-Backbone interact. energy: -0.627 local terms energy: -159.444648 where: bonds (distance) C4'-P energy: -39.274 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -39.757 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -32.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -378.254364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.254364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.254364 (E_RNA) where: Base-Base interactions energy: -226.657 where: short stacking energy: -109.882 Base-Backbone interact. energy: 2.618 local terms energy: -154.215750 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -38.360 flat angles C4'-P-C4' energy: -36.707 flat angles P-C4'-P energy: -29.122 tors. eta vs tors. theta energy: -21.563 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: 4 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -329.725355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.725355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.725355 (E_RNA) where: Base-Base interactions energy: -185.837 where: short stacking energy: -100.647 Base-Backbone interact. energy: 1.093 local terms energy: -144.981234 where: bonds (distance) C4'-P energy: -29.718 bonds (distance) P-C4' energy: -36.083 flat angles C4'-P-C4' energy: -36.248 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -18.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -702.203332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.203332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.203332 (E_RNA) where: Base-Base interactions energy: -490.308 where: short stacking energy: -203.103 Base-Backbone interact. energy: -0.069 local terms energy: -211.826724 where: bonds (distance) C4'-P energy: -41.700 bonds (distance) P-C4' energy: -44.919 flat angles C4'-P-C4' energy: -40.011 flat angles P-C4'-P energy: -30.704 tors. eta vs tors. theta energy: -54.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -683.684971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.684971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.684971 (E_RNA) where: Base-Base interactions energy: -470.911 where: short stacking energy: -197.578 Base-Backbone interact. energy: -0.307 local terms energy: -212.467509 where: bonds (distance) C4'-P energy: -39.573 bonds (distance) P-C4' energy: -42.366 flat angles C4'-P-C4' energy: -43.347 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -62.722 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: 3, replica: 6 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -646.402033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.402033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.402033 (E_RNA) where: Base-Base interactions energy: -448.754 where: short stacking energy: -182.909 Base-Backbone interact. energy: -1.602 local terms energy: -196.045824 where: bonds (distance) C4'-P energy: -32.418 bonds (distance) P-C4' energy: -37.736 flat angles C4'-P-C4' energy: -42.987 flat angles P-C4'-P energy: -32.903 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -605.277298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.277298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.277298 (E_RNA) where: Base-Base interactions energy: -432.094 where: short stacking energy: -182.127 Base-Backbone interact. energy: -0.811 local terms energy: -172.372224 where: bonds (distance) C4'-P energy: -35.930 bonds (distance) P-C4' energy: -35.153 flat angles C4'-P-C4' energy: -37.202 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -45.811 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: 5, replica: 9 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -621.666377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.666377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.666377 (E_RNA) where: Base-Base interactions energy: -430.030 where: short stacking energy: -166.287 Base-Backbone interact. energy: -0.884 local terms energy: -190.752022 where: bonds (distance) C4'-P energy: -37.645 bonds (distance) P-C4' energy: -39.842 flat angles C4'-P-C4' energy: -38.255 flat angles P-C4'-P energy: -28.763 tors. eta vs tors. theta energy: -46.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -610.391471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.391471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.391471 (E_RNA) where: Base-Base interactions energy: -433.555 where: short stacking energy: -175.163 Base-Backbone interact. energy: 3.841 local terms energy: -180.677954 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -39.553 flat angles C4'-P-C4' energy: -34.855 flat angles P-C4'-P energy: -30.634 tors. eta vs tors. theta energy: -48.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -496.914098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.914098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.914098 (E_RNA) where: Base-Base interactions energy: -342.059 where: short stacking energy: -159.158 Base-Backbone interact. energy: -0.147 local terms energy: -154.707474 where: bonds (distance) C4'-P energy: -31.139 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -39.121 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: 8, replica: 5 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -456.115264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.115264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.115264 (E_RNA) where: Base-Base interactions energy: -313.386 where: short stacking energy: -136.142 Base-Backbone interact. energy: -1.530 local terms energy: -141.199350 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -35.403 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: 2 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -348.468894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.468894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.468894 (E_RNA) where: Base-Base interactions energy: -225.713 where: short stacking energy: -102.490 Base-Backbone interact. energy: -0.482 local terms energy: -122.273748 where: bonds (distance) C4'-P energy: -32.787 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -13.697 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: 4 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -344.374908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.374908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.374908 (E_RNA) where: Base-Base interactions energy: -217.077 where: short stacking energy: -97.768 Base-Backbone interact. energy: -0.413 local terms energy: -126.884581 where: bonds (distance) C4'-P energy: -36.491 bonds (distance) P-C4' energy: -37.532 flat angles C4'-P-C4' energy: -20.819 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -10.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -676.614272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.614272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.614272 (E_RNA) where: Base-Base interactions energy: -469.793 where: short stacking energy: -199.124 Base-Backbone interact. energy: -0.584 local terms energy: -206.236609 where: bonds (distance) C4'-P energy: -38.801 bonds (distance) P-C4' energy: -38.486 flat angles C4'-P-C4' energy: -42.941 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -60.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -689.805529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.805529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.805529 (E_RNA) where: Base-Base interactions energy: -479.130 where: short stacking energy: -210.991 Base-Backbone interact. energy: -0.302 local terms energy: -210.373449 where: bonds (distance) C4'-P energy: -40.310 bonds (distance) P-C4' energy: -37.426 flat angles C4'-P-C4' energy: -46.900 flat angles P-C4'-P energy: -26.561 tors. eta vs tors. theta energy: -59.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -672.048136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.048136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.048136 (E_RNA) where: Base-Base interactions energy: -471.174 where: short stacking energy: -191.472 Base-Backbone interact. energy: 0.678 local terms energy: -201.552403 where: bonds (distance) C4'-P energy: -41.220 bonds (distance) P-C4' energy: -37.221 flat angles C4'-P-C4' energy: -45.366 flat angles P-C4'-P energy: -29.321 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -638.977141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.977141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.977141 (E_RNA) where: Base-Base interactions energy: -458.445 where: short stacking energy: -188.958 Base-Backbone interact. energy: -0.682 local terms energy: -179.849503 where: bonds (distance) C4'-P energy: -30.858 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -46.794 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -48.134 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: 9 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -622.269715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.269715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.269715 (E_RNA) where: Base-Base interactions energy: -434.369 where: short stacking energy: -174.389 Base-Backbone interact. energy: -0.531 local terms energy: -187.369356 where: bonds (distance) C4'-P energy: -33.309 bonds (distance) P-C4' energy: -38.370 flat angles C4'-P-C4' energy: -37.288 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -52.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -603.971045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.971045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.971045 (E_RNA) where: Base-Base interactions energy: -439.382 where: short stacking energy: -163.651 Base-Backbone interact. energy: 0.060 local terms energy: -164.649254 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -42.346 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -47.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -482.063463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.063463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.063463 (E_RNA) where: Base-Base interactions energy: -332.217 where: short stacking energy: -146.531 Base-Backbone interact. energy: 3.099 local terms energy: -152.944702 where: bonds (distance) C4'-P energy: -36.771 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -33.398 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: 5 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -461.188208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.188208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.188208 (E_RNA) where: Base-Base interactions energy: -298.380 where: short stacking energy: -136.076 Base-Backbone interact. energy: -1.456 local terms energy: -161.352123 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -38.221 flat angles C4'-P-C4' energy: -39.649 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -34.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -368.909476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.909476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.909476 (E_RNA) where: Base-Base interactions energy: -236.940 where: short stacking energy: -121.445 Base-Backbone interact. energy: -1.254 local terms energy: -130.715510 where: bonds (distance) C4'-P energy: -35.828 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -24.868 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: 10, replica: 4 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -305.078967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.078967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.078967 (E_RNA) where: Base-Base interactions energy: -159.661 where: short stacking energy: -85.135 Base-Backbone interact. energy: -0.083 local terms energy: -145.335810 where: bonds (distance) C4'-P energy: -35.425 bonds (distance) P-C4' energy: -37.228 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -18.204 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: 8 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -703.825742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.825742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.825742 (E_RNA) where: Base-Base interactions energy: -495.555 where: short stacking energy: -207.834 Base-Backbone interact. energy: -0.689 local terms energy: -207.581446 where: bonds (distance) C4'-P energy: -32.133 bonds (distance) P-C4' energy: -40.500 flat angles C4'-P-C4' energy: -45.227 flat angles P-C4'-P energy: -28.929 tors. eta vs tors. theta energy: -60.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -671.819056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.819056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.819056 (E_RNA) where: Base-Base interactions energy: -459.491 where: short stacking energy: -188.297 Base-Backbone interact. energy: -0.094 local terms energy: -212.234072 where: bonds (distance) C4'-P energy: -40.331 bonds (distance) P-C4' energy: -44.505 flat angles C4'-P-C4' energy: -46.852 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -56.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -637.854910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.854910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.854910 (E_RNA) where: Base-Base interactions energy: -445.798 where: short stacking energy: -174.786 Base-Backbone interact. energy: -0.330 local terms energy: -191.726470 where: bonds (distance) C4'-P energy: -42.346 bonds (distance) P-C4' energy: -36.625 flat angles C4'-P-C4' energy: -40.554 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -45.713 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: 4, replica: 6 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -655.727570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.727570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.727570 (E_RNA) where: Base-Base interactions energy: -459.171 where: short stacking energy: -195.014 Base-Backbone interact. energy: -0.869 local terms energy: -195.688180 where: bonds (distance) C4'-P energy: -36.824 bonds (distance) P-C4' energy: -38.330 flat angles C4'-P-C4' energy: -42.076 flat angles P-C4'-P energy: -28.916 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -635.083292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.083292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.083292 (E_RNA) where: Base-Base interactions energy: -443.915 where: short stacking energy: -183.157 Base-Backbone interact. energy: -0.420 local terms energy: -190.748389 where: bonds (distance) C4'-P energy: -44.896 bonds (distance) P-C4' energy: -35.497 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -53.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -616.271970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.271970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.271970 (E_RNA) where: Base-Base interactions energy: -433.904 where: short stacking energy: -175.598 Base-Backbone interact. energy: -1.086 local terms energy: -181.281666 where: bonds (distance) C4'-P energy: -31.705 bonds (distance) P-C4' energy: -33.576 flat angles C4'-P-C4' energy: -39.621 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -487.434185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.434185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.434185 (E_RNA) where: Base-Base interactions energy: -328.892 where: short stacking energy: -147.388 Base-Backbone interact. energy: -1.314 local terms energy: -157.228093 where: bonds (distance) C4'-P energy: -31.753 bonds (distance) P-C4' energy: -36.249 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -34.869 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: 1 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -470.747240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.747240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.747240 (E_RNA) where: Base-Base interactions energy: -321.292 where: short stacking energy: -153.678 Base-Backbone interact. energy: -0.245 local terms energy: -149.209970 where: bonds (distance) C4'-P energy: -32.059 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -32.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -367.189383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.189383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.189383 (E_RNA) where: Base-Base interactions energy: -226.778 where: short stacking energy: -107.575 Base-Backbone interact. energy: 0.614 local terms energy: -141.025707 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -32.259 flat angles C4'-P-C4' energy: -41.783 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -17.618 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: 4 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -328.336645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.336645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.336645 (E_RNA) where: Base-Base interactions energy: -199.470 where: short stacking energy: -88.971 Base-Backbone interact. energy: 1.261 local terms energy: -130.127233 where: bonds (distance) C4'-P energy: -30.849 bonds (distance) P-C4' energy: -38.010 flat angles C4'-P-C4' energy: -36.595 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: -11.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -705.517196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.517196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.517196 (E_RNA) where: Base-Base interactions energy: -491.717 where: short stacking energy: -209.611 Base-Backbone interact. energy: -0.877 local terms energy: -212.923295 where: bonds (distance) C4'-P energy: -37.633 bonds (distance) P-C4' energy: -43.898 flat angles C4'-P-C4' energy: -40.843 flat angles P-C4'-P energy: -29.367 tors. eta vs tors. theta energy: -61.182 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: 327 Temperature: 0.950000 Total energy: -688.258692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.258692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.258692 (E_RNA) where: Base-Base interactions energy: -467.017 where: short stacking energy: -188.770 Base-Backbone interact. energy: -0.219 local terms energy: -221.022940 where: bonds (distance) C4'-P energy: -36.620 bonds (distance) P-C4' energy: -44.814 flat angles C4'-P-C4' energy: -49.633 flat angles P-C4'-P energy: -32.519 tors. eta vs tors. theta energy: -57.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -673.674605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.674605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.674605 (E_RNA) where: Base-Base interactions energy: -467.159 where: short stacking energy: -191.454 Base-Backbone interact. energy: -0.079 local terms energy: -206.437498 where: bonds (distance) C4'-P energy: -41.469 bonds (distance) P-C4' energy: -33.699 flat angles C4'-P-C4' energy: -41.126 flat angles P-C4'-P energy: -32.413 tors. eta vs tors. theta energy: -57.732 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: 9 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -635.334988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.334988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.334988 (E_RNA) where: Base-Base interactions energy: -456.685 where: short stacking energy: -188.242 Base-Backbone interact. energy: -0.228 local terms energy: -178.421719 where: bonds (distance) C4'-P energy: -32.842 bonds (distance) P-C4' energy: -35.738 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -52.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -634.995958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.995958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.995958 (E_RNA) where: Base-Base interactions energy: -451.551 where: short stacking energy: -190.726 Base-Backbone interact. energy: 2.100 local terms energy: -185.544573 where: bonds (distance) C4'-P energy: -36.719 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -37.143 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -55.062 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: 327 Temperature: 1.150000 Total energy: -606.459884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.459884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.459884 (E_RNA) where: Base-Base interactions energy: -416.113 where: short stacking energy: -170.351 Base-Backbone interact. energy: 0.955 local terms energy: -191.302788 where: bonds (distance) C4'-P energy: -32.301 bonds (distance) P-C4' energy: -34.553 flat angles C4'-P-C4' energy: -43.561 flat angles P-C4'-P energy: -34.471 tors. eta vs tors. theta energy: -46.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -493.071603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.071603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.071603 (E_RNA) where: Base-Base interactions energy: -312.754 where: short stacking energy: -131.916 Base-Backbone interact. energy: -0.206 local terms energy: -180.111659 where: bonds (distance) C4'-P energy: -35.769 bonds (distance) P-C4' energy: -41.065 flat angles C4'-P-C4' energy: -38.374 flat angles P-C4'-P energy: -27.499 tors. eta vs tors. theta energy: -37.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -485.763215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.763215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.763215 (E_RNA) where: Base-Base interactions energy: -324.844 where: short stacking energy: -137.491 Base-Backbone interact. energy: -0.971 local terms energy: -159.948590 where: bonds (distance) C4'-P energy: -37.655 bonds (distance) P-C4' energy: -35.012 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -34.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -394.068751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.068751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.068751 (E_RNA) where: Base-Base interactions energy: -251.366 where: short stacking energy: -118.773 Base-Backbone interact. energy: -0.182 local terms energy: -142.520138 where: bonds (distance) C4'-P energy: -33.321 bonds (distance) P-C4' energy: -31.872 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -25.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -328.531008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.531008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.531008 (E_RNA) where: Base-Base interactions energy: -193.566 where: short stacking energy: -82.375 Base-Backbone interact. energy: -1.005 local terms energy: -133.960553 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -41.399 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -15.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -708.202177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.202177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.202177 (E_RNA) where: Base-Base interactions energy: -495.704 where: short stacking energy: -204.424 Base-Backbone interact. energy: -0.101 local terms energy: -212.396847 where: bonds (distance) C4'-P energy: -36.011 bonds (distance) P-C4' energy: -40.536 flat angles C4'-P-C4' energy: -44.031 flat angles P-C4'-P energy: -30.649 tors. eta vs tors. theta energy: -61.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -696.430825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.430825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.430825 (E_RNA) where: Base-Base interactions energy: -479.005 where: short stacking energy: -189.086 Base-Backbone interact. energy: -0.899 local terms energy: -216.526721 where: bonds (distance) C4'-P energy: -42.782 bonds (distance) P-C4' energy: -36.146 flat angles C4'-P-C4' energy: -46.292 flat angles P-C4'-P energy: -34.108 tors. eta vs tors. theta energy: -57.198 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: 3, replica: 3 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -658.798951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.798951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.798951 (E_RNA) where: Base-Base interactions energy: -458.860 where: short stacking energy: -190.769 Base-Backbone interact. energy: -0.128 local terms energy: -199.811277 where: bonds (distance) C4'-P energy: -39.376 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -43.176 flat angles P-C4'-P energy: -28.475 tors. eta vs tors. theta energy: -59.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -630.773455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.773455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.773455 (E_RNA) where: Base-Base interactions energy: -451.153 where: short stacking energy: -183.011 Base-Backbone interact. energy: -0.109 local terms energy: -179.511552 where: bonds (distance) C4'-P energy: -34.695 bonds (distance) P-C4' energy: -30.730 flat angles C4'-P-C4' energy: -40.981 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -47.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -600.932736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.932736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.932736 (E_RNA) where: Base-Base interactions energy: -420.497 where: short stacking energy: -169.786 Base-Backbone interact. energy: 2.369 local terms energy: -182.804843 where: bonds (distance) C4'-P energy: -31.608 bonds (distance) P-C4' energy: -38.146 flat angles C4'-P-C4' energy: -42.456 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -44.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -606.780077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.780077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.780077 (E_RNA) where: Base-Base interactions energy: -424.168 where: short stacking energy: -171.524 Base-Backbone interact. energy: 0.761 local terms energy: -183.373012 where: bonds (distance) C4'-P energy: -40.361 bonds (distance) P-C4' energy: -31.997 flat angles C4'-P-C4' energy: -35.439 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -48.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -476.767707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.767707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.767707 (E_RNA) where: Base-Base interactions energy: -314.868 where: short stacking energy: -145.936 Base-Backbone interact. energy: -0.332 local terms energy: -161.567946 where: bonds (distance) C4'-P energy: -31.654 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -38.290 flat angles P-C4'-P energy: -28.331 tors. eta vs tors. theta energy: -33.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -469.287632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.287632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.287632 (E_RNA) where: Base-Base interactions energy: -306.686 where: short stacking energy: -139.272 Base-Backbone interact. energy: 0.102 local terms energy: -162.703488 where: bonds (distance) C4'-P energy: -32.372 bonds (distance) P-C4' energy: -33.227 flat angles C4'-P-C4' energy: -37.554 flat angles P-C4'-P energy: -22.278 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: 9, replica: 2 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -390.537758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.537758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.537758 (E_RNA) where: Base-Base interactions energy: -241.982 where: short stacking energy: -116.215 Base-Backbone interact. energy: -0.398 local terms energy: -148.157509 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -32.466 flat angles C4'-P-C4' energy: -40.904 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -21.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -306.883902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.883902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.883902 (E_RNA) where: Base-Base interactions energy: -177.307 where: short stacking energy: -85.379 Base-Backbone interact. energy: 0.527 local terms energy: -130.103677 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -39.855 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -14.826 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: 8 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -699.395667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.395667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.395667 (E_RNA) where: Base-Base interactions energy: -492.216 where: short stacking energy: -208.730 Base-Backbone interact. energy: -0.721 local terms energy: -206.458175 where: bonds (distance) C4'-P energy: -31.403 bonds (distance) P-C4' energy: -41.496 flat angles C4'-P-C4' energy: -43.918 flat angles P-C4'-P energy: -29.544 tors. eta vs tors. theta energy: -60.097 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: 329 Temperature: 0.950000 Total energy: -666.469984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.469984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.469984 (E_RNA) where: Base-Base interactions energy: -469.635 where: short stacking energy: -193.624 Base-Backbone interact. energy: -0.459 local terms energy: -196.376091 where: bonds (distance) C4'-P energy: -34.680 bonds (distance) P-C4' energy: -33.451 flat angles C4'-P-C4' energy: -45.681 flat angles P-C4'-P energy: -30.711 tors. eta vs tors. theta energy: -51.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -668.604135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.604135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.604135 (E_RNA) where: Base-Base interactions energy: -471.063 where: short stacking energy: -197.329 Base-Backbone interact. energy: -0.153 local terms energy: -197.387713 where: bonds (distance) C4'-P energy: -33.177 bonds (distance) P-C4' energy: -35.354 flat angles C4'-P-C4' energy: -44.205 flat angles P-C4'-P energy: -27.410 tors. eta vs tors. theta energy: -57.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -614.497992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.497992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.497992 (E_RNA) where: Base-Base interactions energy: -428.503 where: short stacking energy: -167.414 Base-Backbone interact. energy: -0.642 local terms energy: -185.353446 where: bonds (distance) C4'-P energy: -34.892 bonds (distance) P-C4' energy: -40.428 flat angles C4'-P-C4' energy: -38.906 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -46.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -626.224433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.224433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.224433 (E_RNA) where: Base-Base interactions energy: -444.444 where: short stacking energy: -184.006 Base-Backbone interact. energy: 1.110 local terms energy: -182.890896 where: bonds (distance) C4'-P energy: -30.452 bonds (distance) P-C4' energy: -38.545 flat angles C4'-P-C4' energy: -36.701 flat angles P-C4'-P energy: -29.204 tors. eta vs tors. theta energy: -47.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -596.447976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.447976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.447976 (E_RNA) where: Base-Base interactions energy: -418.839 where: short stacking energy: -171.769 Base-Backbone interact. energy: -0.677 local terms energy: -176.932536 where: bonds (distance) C4'-P energy: -33.256 bonds (distance) P-C4' energy: -38.634 flat angles C4'-P-C4' energy: -36.009 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -49.513 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: 1 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -467.368420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.368420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.368420 (E_RNA) where: Base-Base interactions energy: -303.452 where: short stacking energy: -154.355 Base-Backbone interact. energy: 0.573 local terms energy: -164.489782 where: bonds (distance) C4'-P energy: -36.682 bonds (distance) P-C4' energy: -36.499 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -37.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -481.612910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.612910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.612910 (E_RNA) where: Base-Base interactions energy: -320.088 where: short stacking energy: -137.186 Base-Backbone interact. energy: -0.745 local terms energy: -160.780004 where: bonds (distance) C4'-P energy: -36.976 bonds (distance) P-C4' energy: -38.454 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -30.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -407.142444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.142444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.142444 (E_RNA) where: Base-Base interactions energy: -254.849 where: short stacking energy: -118.527 Base-Backbone interact. energy: -0.832 local terms energy: -151.461850 where: bonds (distance) C4'-P energy: -35.602 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -26.585 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: 10, replica: 4 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -319.550249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.550249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.550249 (E_RNA) where: Base-Base interactions energy: -187.418 where: short stacking energy: -86.639 Base-Backbone interact. energy: -0.800 local terms energy: -131.332508 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -36.222 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -15.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -696.236966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.236966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.236966 (E_RNA) where: Base-Base interactions energy: -502.560 where: short stacking energy: -210.698 Base-Backbone interact. energy: 3.894 local terms energy: -197.570584 where: bonds (distance) C4'-P energy: -33.235 bonds (distance) P-C4' energy: -40.458 flat angles C4'-P-C4' energy: -37.998 flat angles P-C4'-P energy: -32.138 tors. eta vs tors. theta energy: -53.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -681.305015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.305015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.305015 (E_RNA) where: Base-Base interactions energy: -485.794 where: short stacking energy: -195.573 Base-Backbone interact. energy: -0.592 local terms energy: -194.918925 where: bonds (distance) C4'-P energy: -36.450 bonds (distance) P-C4' energy: -40.467 flat angles C4'-P-C4' energy: -39.322 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -51.776 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: 10 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -658.548052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.548052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.548052 (E_RNA) where: Base-Base interactions energy: -468.115 where: short stacking energy: -185.421 Base-Backbone interact. energy: -0.561 local terms energy: -189.872915 where: bonds (distance) C4'-P energy: -30.192 bonds (distance) P-C4' energy: -41.620 flat angles C4'-P-C4' energy: -43.158 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -48.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -628.526023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.526023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.526023 (E_RNA) where: Base-Base interactions energy: -429.806 where: short stacking energy: -169.930 Base-Backbone interact. energy: -2.167 local terms energy: -196.552819 where: bonds (distance) C4'-P energy: -32.665 bonds (distance) P-C4' energy: -43.429 flat angles C4'-P-C4' energy: -37.533 flat angles P-C4'-P energy: -32.427 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -648.019963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.019963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.019963 (E_RNA) where: Base-Base interactions energy: -451.006 where: short stacking energy: -183.711 Base-Backbone interact. energy: -0.303 local terms energy: -196.711643 where: bonds (distance) C4'-P energy: -45.099 bonds (distance) P-C4' energy: -36.567 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -30.844 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -577.328162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.328162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.328162 (E_RNA) where: Base-Base interactions energy: -413.132 where: short stacking energy: -163.359 Base-Backbone interact. energy: 0.153 local terms energy: -164.348806 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -33.879 flat angles C4'-P-C4' energy: -42.642 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -40.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -470.595657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.595657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.595657 (E_RNA) where: Base-Base interactions energy: -309.164 where: short stacking energy: -134.286 Base-Backbone interact. energy: -0.430 local terms energy: -161.002033 where: bonds (distance) C4'-P energy: -36.773 bonds (distance) P-C4' energy: -32.331 flat angles C4'-P-C4' energy: -35.545 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -31.068 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: 1 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -417.694433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.694433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.694433 (E_RNA) where: Base-Base interactions energy: -267.715 where: short stacking energy: -117.559 Base-Backbone interact. energy: -0.475 local terms energy: -149.504393 where: bonds (distance) C4'-P energy: -38.575 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -36.011 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -23.548 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: 2 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -429.675145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.675145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.675145 (E_RNA) where: Base-Base interactions energy: -282.136 where: short stacking energy: -126.442 Base-Backbone interact. energy: 0.850 local terms energy: -148.388946 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -36.636 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -28.282 tors. eta vs tors. theta energy: -24.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -333.530374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.530374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.530374 (E_RNA) where: Base-Base interactions energy: -193.738 where: short stacking energy: -97.040 Base-Backbone interact. energy: -0.531 local terms energy: -139.260815 where: bonds (distance) C4'-P energy: -35.879 bonds (distance) P-C4' energy: -34.720 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -18.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -703.096195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.096195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.096195 (E_RNA) where: Base-Base interactions energy: -499.035 where: short stacking energy: -224.867 Base-Backbone interact. energy: -0.722 local terms energy: -203.338500 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -40.543 flat angles C4'-P-C4' energy: -42.308 flat angles P-C4'-P energy: -28.318 tors. eta vs tors. theta energy: -62.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -682.345365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.345365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.345365 (E_RNA) where: Base-Base interactions energy: -477.663 where: short stacking energy: -193.463 Base-Backbone interact. energy: -3.855 local terms energy: -200.827337 where: bonds (distance) C4'-P energy: -38.666 bonds (distance) P-C4' energy: -34.064 flat angles C4'-P-C4' energy: -40.516 flat angles P-C4'-P energy: -32.953 tors. eta vs tors. theta energy: -54.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -654.580627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.580627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.580627 (E_RNA) where: Base-Base interactions energy: -449.290 where: short stacking energy: -175.926 Base-Backbone interact. energy: -0.247 local terms energy: -205.043909 where: bonds (distance) C4'-P energy: -39.878 bonds (distance) P-C4' energy: -39.612 flat angles C4'-P-C4' energy: -45.896 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -55.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -628.485523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.485523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.485523 (E_RNA) where: Base-Base interactions energy: -445.904 where: short stacking energy: -193.395 Base-Backbone interact. energy: -0.815 local terms energy: -181.766063 where: bonds (distance) C4'-P energy: -34.147 bonds (distance) P-C4' energy: -38.426 flat angles C4'-P-C4' energy: -37.096 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -640.611782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.611782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.611782 (E_RNA) where: Base-Base interactions energy: -460.414 where: short stacking energy: -168.888 Base-Backbone interact. energy: -0.175 local terms energy: -180.022806 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -37.256 flat angles C4'-P-C4' energy: -35.682 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -51.283 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: 6, replica: 7 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -575.795067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.795067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.795067 (E_RNA) where: Base-Base interactions energy: -400.945 where: short stacking energy: -162.627 Base-Backbone interact. energy: -0.338 local terms energy: -174.512613 where: bonds (distance) C4'-P energy: -33.177 bonds (distance) P-C4' energy: -36.800 flat angles C4'-P-C4' energy: -36.055 flat angles P-C4'-P energy: -30.954 tors. eta vs tors. theta energy: -37.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -461.121337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.121337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.121337 (E_RNA) where: Base-Base interactions energy: -300.907 where: short stacking energy: -142.812 Base-Backbone interact. energy: -0.330 local terms energy: -159.884491 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -40.148 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -37.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -422.260729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.260729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.260729 (E_RNA) where: Base-Base interactions energy: -279.672 where: short stacking energy: -131.888 Base-Backbone interact. energy: -0.933 local terms energy: -141.655876 where: bonds (distance) C4'-P energy: -36.295 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -35.783 flat angles P-C4'-P energy: -12.453 tors. eta vs tors. theta energy: -28.840 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: 9, replica: 1 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -391.523012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.523012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.523012 (E_RNA) where: Base-Base interactions energy: -245.627 where: short stacking energy: -107.599 Base-Backbone interact. energy: -0.831 local terms energy: -145.065047 where: bonds (distance) C4'-P energy: -41.069 bonds (distance) P-C4' energy: -37.277 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -14.444 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: 10, replica: 4 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -297.018126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.018126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.018126 (E_RNA) where: Base-Base interactions energy: -182.253 where: short stacking energy: -77.508 Base-Backbone interact. energy: 0.162 local terms energy: -114.926218 where: bonds (distance) C4'-P energy: -37.111 bonds (distance) P-C4' energy: -32.410 flat angles C4'-P-C4' energy: -20.389 flat angles P-C4'-P energy: -14.884 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: 1, replica: 8 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -712.496023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.496023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.496023 (E_RNA) where: Base-Base interactions energy: -507.076 where: short stacking energy: -203.864 Base-Backbone interact. energy: 0.540 local terms energy: -205.960397 where: bonds (distance) C4'-P energy: -40.910 bonds (distance) P-C4' energy: -36.709 flat angles C4'-P-C4' energy: -40.697 flat angles P-C4'-P energy: -32.214 tors. eta vs tors. theta energy: -55.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -678.685330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.685330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.685330 (E_RNA) where: Base-Base interactions energy: -478.502 where: short stacking energy: -201.013 Base-Backbone interact. energy: -3.059 local terms energy: -197.124300 where: bonds (distance) C4'-P energy: -33.327 bonds (distance) P-C4' energy: -30.525 flat angles C4'-P-C4' energy: -42.314 flat angles P-C4'-P energy: -34.050 tors. eta vs tors. theta energy: -56.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -652.830417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.830417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.830417 (E_RNA) where: Base-Base interactions energy: -469.972 where: short stacking energy: -195.099 Base-Backbone interact. energy: -0.336 local terms energy: -182.522085 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -34.410 flat angles C4'-P-C4' energy: -41.444 flat angles P-C4'-P energy: -26.964 tors. eta vs tors. theta energy: -51.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -663.629444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.629444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.629444 (E_RNA) where: Base-Base interactions energy: -463.776 where: short stacking energy: -197.280 Base-Backbone interact. energy: -1.260 local terms energy: -198.593817 where: bonds (distance) C4'-P energy: -38.802 bonds (distance) P-C4' energy: -34.763 flat angles C4'-P-C4' energy: -42.052 flat angles P-C4'-P energy: -28.244 tors. eta vs tors. theta energy: -54.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -621.694274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.694274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.694274 (E_RNA) where: Base-Base interactions energy: -443.298 where: short stacking energy: -188.106 Base-Backbone interact. energy: -1.011 local terms energy: -177.385212 where: bonds (distance) C4'-P energy: -33.232 bonds (distance) P-C4' energy: -34.314 flat angles C4'-P-C4' energy: -38.361 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -51.554 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: 6, replica: 7 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -594.627179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.627179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.627179 (E_RNA) where: Base-Base interactions energy: -411.268 where: short stacking energy: -164.913 Base-Backbone interact. energy: -0.849 local terms energy: -182.509851 where: bonds (distance) C4'-P energy: -31.406 bonds (distance) P-C4' energy: -41.818 flat angles C4'-P-C4' energy: -43.624 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -45.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -459.728554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.728554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.728554 (E_RNA) where: Base-Base interactions energy: -299.114 where: short stacking energy: -135.944 Base-Backbone interact. energy: 0.989 local terms energy: -161.603297 where: bonds (distance) C4'-P energy: -36.749 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -36.877 flat angles P-C4'-P energy: -21.386 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: 5 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -474.640088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.640088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.640088 (E_RNA) where: Base-Base interactions energy: -310.569 where: short stacking energy: -133.986 Base-Backbone interact. energy: -2.171 local terms energy: -161.900163 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -34.348 flat angles C4'-P-C4' energy: -36.557 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -35.076 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: 1 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -449.410969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.410969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.410969 (E_RNA) where: Base-Base interactions energy: -310.665 where: short stacking energy: -137.914 Base-Backbone interact. energy: -2.000 local terms energy: -136.745608 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -34.732 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -28.256 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: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -320.520262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.520262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.520262 (E_RNA) where: Base-Base interactions energy: -198.154 where: short stacking energy: -90.975 Base-Backbone interact. energy: -0.272 local terms energy: -122.094633 where: bonds (distance) C4'-P energy: -37.217 bonds (distance) P-C4' energy: -36.859 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -9.907 tors. eta vs tors. theta energy: -5.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -711.309582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.309582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.309582 (E_RNA) where: Base-Base interactions energy: -500.635 where: short stacking energy: -215.889 Base-Backbone interact. energy: -1.521 local terms energy: -209.153487 where: bonds (distance) C4'-P energy: -39.354 bonds (distance) P-C4' energy: -42.156 flat angles C4'-P-C4' energy: -38.266 flat angles P-C4'-P energy: -29.990 tors. eta vs tors. theta energy: -59.388 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: 10 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -670.099940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.099940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.099940 (E_RNA) where: Base-Base interactions energy: -460.381 where: short stacking energy: -199.461 Base-Backbone interact. energy: -0.654 local terms energy: -209.065115 where: bonds (distance) C4'-P energy: -41.497 bonds (distance) P-C4' energy: -38.437 flat angles C4'-P-C4' energy: -40.430 flat angles P-C4'-P energy: -34.543 tors. eta vs tors. theta energy: -54.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -660.573120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.573120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.573120 (E_RNA) where: Base-Base interactions energy: -448.482 where: short stacking energy: -184.360 Base-Backbone interact. energy: -0.214 local terms energy: -211.876548 where: bonds (distance) C4'-P energy: -42.098 bonds (distance) P-C4' energy: -42.365 flat angles C4'-P-C4' energy: -41.461 flat angles P-C4'-P energy: -32.635 tors. eta vs tors. theta energy: -53.317 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: 6 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -652.230299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.230299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.230299 (E_RNA) where: Base-Base interactions energy: -463.877 where: short stacking energy: -194.361 Base-Backbone interact. energy: -1.213 local terms energy: -187.140516 where: bonds (distance) C4'-P energy: -40.171 bonds (distance) P-C4' energy: -38.828 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -52.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -622.542604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.542604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.542604 (E_RNA) where: Base-Base interactions energy: -427.629 where: short stacking energy: -187.480 Base-Backbone interact. energy: -1.562 local terms energy: -193.351148 where: bonds (distance) C4'-P energy: -32.972 bonds (distance) P-C4' energy: -33.004 flat angles C4'-P-C4' energy: -43.192 flat angles P-C4'-P energy: -31.643 tors. eta vs tors. theta energy: -52.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -601.795356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.795356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.795356 (E_RNA) where: Base-Base interactions energy: -425.955 where: short stacking energy: -172.042 Base-Backbone interact. energy: -0.212 local terms energy: -175.628155 where: bonds (distance) C4'-P energy: -34.874 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -35.230 flat angles P-C4'-P energy: -29.332 tors. eta vs tors. theta energy: -45.516 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: 2 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -470.845730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.845730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.845730 (E_RNA) where: Base-Base interactions energy: -314.265 where: short stacking energy: -148.009 Base-Backbone interact. energy: 3.005 local terms energy: -159.586391 where: bonds (distance) C4'-P energy: -32.432 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -25.963 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: 8, replica: 5 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -473.647087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.647087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.647087 (E_RNA) where: Base-Base interactions energy: -311.396 where: short stacking energy: -133.250 Base-Backbone interact. energy: -0.623 local terms energy: -161.628065 where: bonds (distance) C4'-P energy: -36.824 bonds (distance) P-C4' energy: -35.649 flat angles C4'-P-C4' energy: -39.807 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -26.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -432.370212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.370212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.370212 (E_RNA) where: Base-Base interactions energy: -292.419 where: short stacking energy: -121.186 Base-Backbone interact. energy: -1.230 local terms energy: -138.721368 where: bonds (distance) C4'-P energy: -30.699 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -39.140 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -28.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -326.963442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.963442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.963442 (E_RNA) where: Base-Base interactions energy: -204.445 where: short stacking energy: -90.377 Base-Backbone interact. energy: -0.269 local terms energy: -122.248648 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -35.278 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -20.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -716.966731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.966731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.966731 (E_RNA) where: Base-Base interactions energy: -497.348 where: short stacking energy: -210.393 Base-Backbone interact. energy: -0.562 local terms energy: -219.056866 where: bonds (distance) C4'-P energy: -37.847 bonds (distance) P-C4' energy: -42.787 flat angles C4'-P-C4' energy: -45.725 flat angles P-C4'-P energy: -30.110 tors. eta vs tors. theta energy: -62.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -664.564668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.564668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.564668 (E_RNA) where: Base-Base interactions energy: -453.788 where: short stacking energy: -189.600 Base-Backbone interact. energy: 0.587 local terms energy: -211.363154 where: bonds (distance) C4'-P energy: -40.702 bonds (distance) P-C4' energy: -41.305 flat angles C4'-P-C4' energy: -48.530 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -58.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -663.784033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.784033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.784033 (E_RNA) where: Base-Base interactions energy: -475.770 where: short stacking energy: -190.507 Base-Backbone interact. energy: -1.503 local terms energy: -186.511531 where: bonds (distance) C4'-P energy: -33.045 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -46.555 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -51.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -638.691742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.691742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.691742 (E_RNA) where: Base-Base interactions energy: -445.335 where: short stacking energy: -189.126 Base-Backbone interact. energy: -0.017 local terms energy: -193.339691 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -42.371 flat angles C4'-P-C4' energy: -35.563 flat angles P-C4'-P energy: -30.022 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: 7 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -615.277629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.277629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.277629 (E_RNA) where: Base-Base interactions energy: -427.256 where: short stacking energy: -184.849 Base-Backbone interact. energy: 0.390 local terms energy: -188.412156 where: bonds (distance) C4'-P energy: -38.664 bonds (distance) P-C4' energy: -38.286 flat angles C4'-P-C4' energy: -39.237 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -46.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -630.577383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.577383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.577383 (E_RNA) where: Base-Base interactions energy: -447.253 where: short stacking energy: -183.438 Base-Backbone interact. energy: -0.514 local terms energy: -182.810314 where: bonds (distance) C4'-P energy: -34.313 bonds (distance) P-C4' energy: -35.891 flat angles C4'-P-C4' energy: -37.428 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -51.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -482.095014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.095014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.095014 (E_RNA) where: Base-Base interactions energy: -323.782 where: short stacking energy: -146.605 Base-Backbone interact. energy: -0.781 local terms energy: -157.531727 where: bonds (distance) C4'-P energy: -34.002 bonds (distance) P-C4' energy: -32.886 flat angles C4'-P-C4' energy: -38.121 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -35.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -457.672646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.672646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.672646 (E_RNA) where: Base-Base interactions energy: -305.506 where: short stacking energy: -145.698 Base-Backbone interact. energy: -1.193 local terms energy: -150.974110 where: bonds (distance) C4'-P energy: -30.920 bonds (distance) P-C4' energy: -33.903 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -32.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -447.386552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.386552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.386552 (E_RNA) where: Base-Base interactions energy: -302.595 where: short stacking energy: -133.869 Base-Backbone interact. energy: -0.865 local terms energy: -143.926712 where: bonds (distance) C4'-P energy: -30.363 bonds (distance) P-C4' energy: -35.271 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -32.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -347.583139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.583139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.583139 (E_RNA) where: Base-Base interactions energy: -216.980 where: short stacking energy: -116.215 Base-Backbone interact. energy: 2.345 local terms energy: -132.948534 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -37.568 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -24.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -710.164786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.164786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.164786 (E_RNA) where: Base-Base interactions energy: -497.792 where: short stacking energy: -208.023 Base-Backbone interact. energy: -0.589 local terms energy: -211.783873 where: bonds (distance) C4'-P energy: -37.913 bonds (distance) P-C4' energy: -38.365 flat angles C4'-P-C4' energy: -45.963 flat angles P-C4'-P energy: -30.894 tors. eta vs tors. theta energy: -58.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -689.924495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.924495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.924495 (E_RNA) where: Base-Base interactions energy: -478.984 where: short stacking energy: -198.826 Base-Backbone interact. energy: -0.183 local terms energy: -210.757581 where: bonds (distance) C4'-P energy: -39.866 bonds (distance) P-C4' energy: -39.384 flat angles C4'-P-C4' energy: -46.530 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -58.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -647.455108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.455108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.455108 (E_RNA) where: Base-Base interactions energy: -445.710 where: short stacking energy: -184.279 Base-Backbone interact. energy: -2.037 local terms energy: -199.708622 where: bonds (distance) C4'-P energy: -35.573 bonds (distance) P-C4' energy: -39.641 flat angles C4'-P-C4' energy: -44.971 flat angles P-C4'-P energy: -28.682 tors. eta vs tors. theta energy: -50.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -657.287058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.287058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.287058 (E_RNA) where: Base-Base interactions energy: -446.501 where: short stacking energy: -190.287 Base-Backbone interact. energy: 0.201 local terms energy: -210.986768 where: bonds (distance) C4'-P energy: -37.583 bonds (distance) P-C4' energy: -40.228 flat angles C4'-P-C4' energy: -46.260 flat angles P-C4'-P energy: -29.778 tors. eta vs tors. theta energy: -57.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -646.725396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.725396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.725396 (E_RNA) where: Base-Base interactions energy: -450.448 where: short stacking energy: -194.900 Base-Backbone interact. energy: -0.717 local terms energy: -195.560362 where: bonds (distance) C4'-P energy: -39.753 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -46.631 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -52.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -616.418536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.418536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.418536 (E_RNA) where: Base-Base interactions energy: -434.242 where: short stacking energy: -183.484 Base-Backbone interact. energy: 0.514 local terms energy: -182.690558 where: bonds (distance) C4'-P energy: -31.291 bonds (distance) P-C4' energy: -38.759 flat angles C4'-P-C4' energy: -40.136 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -50.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -478.299352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.299352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.299352 (E_RNA) where: Base-Base interactions energy: -313.346 where: short stacking energy: -146.282 Base-Backbone interact. energy: -0.473 local terms energy: -164.479927 where: bonds (distance) C4'-P energy: -34.131 bonds (distance) P-C4' energy: -34.570 flat angles C4'-P-C4' energy: -37.807 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: -30.532 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: 8, replica: 1 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -452.269269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.269269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.269269 (E_RNA) where: Base-Base interactions energy: -302.457 where: short stacking energy: -128.118 Base-Backbone interact. energy: -0.797 local terms energy: -149.015310 where: bonds (distance) C4'-P energy: -33.369 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -37.243 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -25.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -445.466838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.466838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.466838 (E_RNA) where: Base-Base interactions energy: -297.719 where: short stacking energy: -118.688 Base-Backbone interact. energy: -0.922 local terms energy: -146.825611 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -33.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -356.599782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.599782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.599782 (E_RNA) where: Base-Base interactions energy: -201.736 where: short stacking energy: -93.795 Base-Backbone interact. energy: 0.501 local terms energy: -155.364650 where: bonds (distance) C4'-P energy: -34.603 bonds (distance) P-C4' energy: -33.349 flat angles C4'-P-C4' energy: -35.996 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -29.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -692.318570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.318570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.318570 (E_RNA) where: Base-Base interactions energy: -490.986 where: short stacking energy: -208.081 Base-Backbone interact. energy: 0.761 local terms energy: -202.093676 where: bonds (distance) C4'-P energy: -32.491 bonds (distance) P-C4' energy: -37.213 flat angles C4'-P-C4' energy: -43.158 flat angles P-C4'-P energy: -33.328 tors. eta vs tors. theta energy: -55.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -684.990921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.990921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.990921 (E_RNA) where: Base-Base interactions energy: -472.541 where: short stacking energy: -198.446 Base-Backbone interact. energy: -1.032 local terms energy: -211.418304 where: bonds (distance) C4'-P energy: -34.294 bonds (distance) P-C4' energy: -39.764 flat angles C4'-P-C4' energy: -44.586 flat angles P-C4'-P energy: -31.268 tors. eta vs tors. theta energy: -61.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -665.295757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.295757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.295757 (E_RNA) where: Base-Base interactions energy: -468.184 where: short stacking energy: -204.237 Base-Backbone interact. energy: -1.728 local terms energy: -195.383677 where: bonds (distance) C4'-P energy: -37.141 bonds (distance) P-C4' energy: -35.785 flat angles C4'-P-C4' energy: -40.921 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -55.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -632.016041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.016041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.016041 (E_RNA) where: Base-Base interactions energy: -441.200 where: short stacking energy: -181.572 Base-Backbone interact. energy: -0.596 local terms energy: -190.219863 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -34.702 flat angles C4'-P-C4' energy: -46.370 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -56.758 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: 5, replica: 6 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -630.444459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.444459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.444459 (E_RNA) where: Base-Base interactions energy: -451.355 where: short stacking energy: -189.391 Base-Backbone interact. energy: 0.121 local terms energy: -179.210710 where: bonds (distance) C4'-P energy: -35.769 bonds (distance) P-C4' energy: -39.319 flat angles C4'-P-C4' energy: -40.790 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -46.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -621.959706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.959706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.959706 (E_RNA) where: Base-Base interactions energy: -432.888 where: short stacking energy: -171.772 Base-Backbone interact. energy: -0.058 local terms energy: -189.013767 where: bonds (distance) C4'-P energy: -27.851 bonds (distance) P-C4' energy: -39.893 flat angles C4'-P-C4' energy: -42.398 flat angles P-C4'-P energy: -30.665 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: 7, replica: 1 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -453.336121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.336121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.336121 (E_RNA) where: Base-Base interactions energy: -299.796 where: short stacking energy: -130.061 Base-Backbone interact. energy: 4.140 local terms energy: -157.679925 where: bonds (distance) C4'-P energy: -36.398 bonds (distance) P-C4' energy: -37.908 flat angles C4'-P-C4' energy: -36.590 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -24.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -442.629896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.629896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.629896 (E_RNA) where: Base-Base interactions energy: -289.735 where: short stacking energy: -130.249 Base-Backbone interact. energy: -0.818 local terms energy: -152.077246 where: bonds (distance) C4'-P energy: -40.249 bonds (distance) P-C4' energy: -34.043 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -32.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -461.893401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.893401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.893401 (E_RNA) where: Base-Base interactions energy: -288.248 where: short stacking energy: -130.678 Base-Backbone interact. energy: 0.452 local terms energy: -174.097642 where: bonds (distance) C4'-P energy: -37.913 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -43.645 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -40.880 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: 4 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -345.407910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.407910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.407910 (E_RNA) where: Base-Base interactions energy: -211.325 where: short stacking energy: -107.750 Base-Backbone interact. energy: 2.165 local terms energy: -136.248263 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -40.567 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -20.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -689.710758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.710758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.710758 (E_RNA) where: Base-Base interactions energy: -485.897 where: short stacking energy: -194.394 Base-Backbone interact. energy: -0.246 local terms energy: -203.567789 where: bonds (distance) C4'-P energy: -35.590 bonds (distance) P-C4' energy: -37.997 flat angles C4'-P-C4' energy: -42.786 flat angles P-C4'-P energy: -33.510 tors. eta vs tors. theta energy: -53.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -690.039736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.039736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.039736 (E_RNA) where: Base-Base interactions energy: -481.570 where: short stacking energy: -205.288 Base-Backbone interact. energy: -0.298 local terms energy: -208.171677 where: bonds (distance) C4'-P energy: -33.822 bonds (distance) P-C4' energy: -41.667 flat angles C4'-P-C4' energy: -46.696 flat angles P-C4'-P energy: -29.310 tors. eta vs tors. theta energy: -56.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -646.148310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.148310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.148310 (E_RNA) where: Base-Base interactions energy: -444.937 where: short stacking energy: -175.926 Base-Backbone interact. energy: -1.440 local terms energy: -199.771629 where: bonds (distance) C4'-P energy: -43.672 bonds (distance) P-C4' energy: -36.769 flat angles C4'-P-C4' energy: -41.278 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -51.026 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: 6 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -628.899412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.899412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.899412 (E_RNA) where: Base-Base interactions energy: -447.781 where: short stacking energy: -176.705 Base-Backbone interact. energy: -0.895 local terms energy: -180.223123 where: bonds (distance) C4'-P energy: -35.598 bonds (distance) P-C4' energy: -33.383 flat angles C4'-P-C4' energy: -42.337 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -45.462 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: 7 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -625.726781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.726781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.726781 (E_RNA) where: Base-Base interactions energy: -443.035 where: short stacking energy: -188.867 Base-Backbone interact. energy: -0.916 local terms energy: -181.776090 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -36.196 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -59.608 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: 9 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -621.662775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.662775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.662775 (E_RNA) where: Base-Base interactions energy: -437.554 where: short stacking energy: -178.482 Base-Backbone interact. energy: -0.722 local terms energy: -183.387094 where: bonds (distance) C4'-P energy: -38.289 bonds (distance) P-C4' energy: -39.441 flat angles C4'-P-C4' energy: -41.439 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -45.161 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: 1 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -463.804762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.804762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.804762 (E_RNA) where: Base-Base interactions energy: -315.519 where: short stacking energy: -131.803 Base-Backbone interact. energy: 0.406 local terms energy: -148.691788 where: bonds (distance) C4'-P energy: -40.234 bonds (distance) P-C4' energy: -31.621 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -21.570 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: 337 Temperature: 1.250000 Total energy: -462.871550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.871550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.871550 (E_RNA) where: Base-Base interactions energy: -307.724 where: short stacking energy: -144.090 Base-Backbone interact. energy: -0.087 local terms energy: -155.060003 where: bonds (distance) C4'-P energy: -30.701 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -41.490 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -36.918 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: 337 Temperature: 1.300000 Total energy: -412.095982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.095982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.095982 (E_RNA) where: Base-Base interactions energy: -262.739 where: short stacking energy: -124.411 Base-Backbone interact. energy: -0.262 local terms energy: -149.094971 where: bonds (distance) C4'-P energy: -31.526 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -36.449 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -28.523 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: 4 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -353.604161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.604161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.604161 (E_RNA) where: Base-Base interactions energy: -210.697 where: short stacking energy: -94.892 Base-Backbone interact. energy: 1.429 local terms energy: -144.336278 where: bonds (distance) C4'-P energy: -33.569 bonds (distance) P-C4' energy: -37.622 flat angles C4'-P-C4' energy: -35.990 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -18.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -701.017116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.017116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.017116 (E_RNA) where: Base-Base interactions energy: -493.283 where: short stacking energy: -203.701 Base-Backbone interact. energy: -0.169 local terms energy: -207.564982 where: bonds (distance) C4'-P energy: -32.660 bonds (distance) P-C4' energy: -41.630 flat angles C4'-P-C4' energy: -48.206 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -58.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -681.406705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.406705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.406705 (E_RNA) where: Base-Base interactions energy: -479.837 where: short stacking energy: -201.682 Base-Backbone interact. energy: 1.880 local terms energy: -203.449600 where: bonds (distance) C4'-P energy: -28.349 bonds (distance) P-C4' energy: -38.353 flat angles C4'-P-C4' energy: -44.160 flat angles P-C4'-P energy: -36.566 tors. eta vs tors. theta energy: -56.022 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: 10 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -652.612911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.612911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.612911 (E_RNA) where: Base-Base interactions energy: -458.821 where: short stacking energy: -192.305 Base-Backbone interact. energy: -2.121 local terms energy: -191.671422 where: bonds (distance) C4'-P energy: -36.364 bonds (distance) P-C4' energy: -37.980 flat angles C4'-P-C4' energy: -39.105 flat angles P-C4'-P energy: -30.788 tors. eta vs tors. theta energy: -47.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -625.046989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.046989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.046989 (E_RNA) where: Base-Base interactions energy: -441.528 where: short stacking energy: -189.611 Base-Backbone interact. energy: -0.691 local terms energy: -182.827849 where: bonds (distance) C4'-P energy: -38.375 bonds (distance) P-C4' energy: -39.994 flat angles C4'-P-C4' energy: -36.458 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -48.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -641.267939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.267939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.267939 (E_RNA) where: Base-Base interactions energy: -458.435 where: short stacking energy: -176.529 Base-Backbone interact. energy: -0.222 local terms energy: -182.611181 where: bonds (distance) C4'-P energy: -34.518 bonds (distance) P-C4' energy: -33.048 flat angles C4'-P-C4' energy: -37.923 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -51.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -626.383051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.383051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.383051 (E_RNA) where: Base-Base interactions energy: -448.535 where: short stacking energy: -178.120 Base-Backbone interact. energy: -0.308 local terms energy: -177.539574 where: bonds (distance) C4'-P energy: -29.678 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -37.843 flat angles P-C4'-P energy: -26.983 tors. eta vs tors. theta energy: -55.073 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: 1 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -505.707425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.707425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.707425 (E_RNA) where: Base-Base interactions energy: -333.240 where: short stacking energy: -148.135 Base-Backbone interact. energy: -0.209 local terms energy: -172.258572 where: bonds (distance) C4'-P energy: -39.349 bonds (distance) P-C4' energy: -42.797 flat angles C4'-P-C4' energy: -36.836 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -37.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -461.263248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.263248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.263248 (E_RNA) where: Base-Base interactions energy: -301.584 where: short stacking energy: -134.863 Base-Backbone interact. energy: -0.611 local terms energy: -159.068885 where: bonds (distance) C4'-P energy: -35.942 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -37.534 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: 338 Temperature: 1.300000 Total energy: -424.022065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.022065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.022065 (E_RNA) where: Base-Base interactions energy: -281.745 where: short stacking energy: -128.665 Base-Backbone interact. energy: -1.267 local terms energy: -141.009961 where: bonds (distance) C4'-P energy: -34.120 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -24.762 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: 10, replica: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -341.960991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.960991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.960991 (E_RNA) where: Base-Base interactions energy: -198.932 where: short stacking energy: -101.086 Base-Backbone interact. energy: -1.311 local terms energy: -141.718212 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -31.896 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -27.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -705.899273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.899273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.899273 (E_RNA) where: Base-Base interactions energy: -490.462 where: short stacking energy: -201.871 Base-Backbone interact. energy: -0.458 local terms energy: -214.979371 where: bonds (distance) C4'-P energy: -41.427 bonds (distance) P-C4' energy: -36.249 flat angles C4'-P-C4' energy: -43.239 flat angles P-C4'-P energy: -33.497 tors. eta vs tors. theta energy: -60.567 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: 3 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -681.831153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.831153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.831153 (E_RNA) where: Base-Base interactions energy: -486.048 where: short stacking energy: -192.510 Base-Backbone interact. energy: -2.264 local terms energy: -193.519668 where: bonds (distance) C4'-P energy: -36.202 bonds (distance) P-C4' energy: -34.903 flat angles C4'-P-C4' energy: -43.975 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -52.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -654.538146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.538146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.538146 (E_RNA) where: Base-Base interactions energy: -465.088 where: short stacking energy: -195.293 Base-Backbone interact. energy: -1.280 local terms energy: -188.170225 where: bonds (distance) C4'-P energy: -32.744 bonds (distance) P-C4' energy: -33.021 flat angles C4'-P-C4' energy: -39.275 flat angles P-C4'-P energy: -30.319 tors. eta vs tors. theta energy: -52.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -624.879541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.879541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.879541 (E_RNA) where: Base-Base interactions energy: -429.155 where: short stacking energy: -186.931 Base-Backbone interact. energy: -0.374 local terms energy: -195.350411 where: bonds (distance) C4'-P energy: -45.716 bonds (distance) P-C4' energy: -38.793 flat angles C4'-P-C4' energy: -43.556 flat angles P-C4'-P energy: -23.852 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: 5, replica: 7 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -628.472774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.472774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.472774 (E_RNA) where: Base-Base interactions energy: -435.096 where: short stacking energy: -195.060 Base-Backbone interact. energy: 1.618 local terms energy: -194.994842 where: bonds (distance) C4'-P energy: -42.301 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -38.456 flat angles P-C4'-P energy: -31.456 tors. eta vs tors. theta energy: -53.345 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: 9 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -617.292632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.292632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.292632 (E_RNA) where: Base-Base interactions energy: -426.001 where: short stacking energy: -174.129 Base-Backbone interact. energy: -0.292 local terms energy: -190.999319 where: bonds (distance) C4'-P energy: -34.083 bonds (distance) P-C4' energy: -37.353 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -34.892 tors. eta vs tors. theta energy: -51.838 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: 7, replica: 1 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -447.078898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.078898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.078898 (E_RNA) where: Base-Base interactions energy: -292.944 where: short stacking energy: -121.582 Base-Backbone interact. energy: -0.849 local terms energy: -153.286313 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -37.096 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -28.129 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: 2 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -459.346482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.346482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.346482 (E_RNA) where: Base-Base interactions energy: -307.832 where: short stacking energy: -138.483 Base-Backbone interact. energy: -0.283 local terms energy: -151.231902 where: bonds (distance) C4'-P energy: -31.798 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -38.304 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -32.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -411.348682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.348682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.348682 (E_RNA) where: Base-Base interactions energy: -263.127 where: short stacking energy: -124.184 Base-Backbone interact. energy: -0.440 local terms energy: -147.781380 where: bonds (distance) C4'-P energy: -38.004 bonds (distance) P-C4' energy: -36.950 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -20.165 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: 10, replica: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -320.536897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.536897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.536897 (E_RNA) where: Base-Base interactions energy: -181.508 where: short stacking energy: -79.183 Base-Backbone interact. energy: -0.550 local terms energy: -138.478498 where: bonds (distance) C4'-P energy: -32.325 bonds (distance) P-C4' energy: -33.812 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -19.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -719.405975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.405975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.405975 (E_RNA) where: Base-Base interactions energy: -505.568 where: short stacking energy: -216.462 Base-Backbone interact. energy: -0.029 local terms energy: -213.809948 where: bonds (distance) C4'-P energy: -45.439 bonds (distance) P-C4' energy: -34.660 flat angles C4'-P-C4' energy: -45.842 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -60.282 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: 2, replica: 3 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -687.361637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.361637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.361637 (E_RNA) where: Base-Base interactions energy: -488.163 where: short stacking energy: -200.057 Base-Backbone interact. energy: -0.372 local terms energy: -198.826842 where: bonds (distance) C4'-P energy: -34.478 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -43.043 flat angles P-C4'-P energy: -33.645 tors. eta vs tors. theta energy: -56.895 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: 6 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -654.469094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.469094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.469094 (E_RNA) where: Base-Base interactions energy: -462.588 where: short stacking energy: -192.904 Base-Backbone interact. energy: -0.469 local terms energy: -191.412661 where: bonds (distance) C4'-P energy: -35.358 bonds (distance) P-C4' energy: -41.775 flat angles C4'-P-C4' energy: -38.435 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -51.243 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: 10 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -620.710076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.710076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.710076 (E_RNA) where: Base-Base interactions energy: -430.376 where: short stacking energy: -178.833 Base-Backbone interact. energy: -1.210 local terms energy: -189.124248 where: bonds (distance) C4'-P energy: -36.576 bonds (distance) P-C4' energy: -42.696 flat angles C4'-P-C4' energy: -36.853 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -47.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -626.170551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.170551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.170551 (E_RNA) where: Base-Base interactions energy: -426.004 where: short stacking energy: -179.549 Base-Backbone interact. energy: -0.228 local terms energy: -199.938090 where: bonds (distance) C4'-P energy: -38.061 bonds (distance) P-C4' energy: -37.913 flat angles C4'-P-C4' energy: -46.147 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -51.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -607.116908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.116908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.116908 (E_RNA) where: Base-Base interactions energy: -430.629 where: short stacking energy: -166.182 Base-Backbone interact. energy: -0.121 local terms energy: -176.367130 where: bonds (distance) C4'-P energy: -30.364 bonds (distance) P-C4' energy: -33.750 flat angles C4'-P-C4' energy: -38.638 flat angles P-C4'-P energy: -29.979 tors. eta vs tors. theta energy: -43.636 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: 7, replica: 2 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -466.832658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.832658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.832658 (E_RNA) where: Base-Base interactions energy: -293.320 where: short stacking energy: -140.254 Base-Backbone interact. energy: 2.012 local terms energy: -175.524792 where: bonds (distance) C4'-P energy: -38.104 bonds (distance) P-C4' energy: -31.878 flat angles C4'-P-C4' energy: -38.996 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -41.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -448.182405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.182405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.182405 (E_RNA) where: Base-Base interactions energy: -309.417 where: short stacking energy: -127.031 Base-Backbone interact. energy: 1.090 local terms energy: -139.855343 where: bonds (distance) C4'-P energy: -34.937 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -25.374 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: 9, replica: 4 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -366.259041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.259041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.259041 (E_RNA) where: Base-Base interactions energy: -231.807 where: short stacking energy: -118.107 Base-Backbone interact. energy: -1.791 local terms energy: -132.661236 where: bonds (distance) C4'-P energy: -32.541 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -25.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -404.907761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.907761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.907761 (E_RNA) where: Base-Base interactions energy: -267.429 where: short stacking energy: -113.013 Base-Backbone interact. energy: -0.269 local terms energy: -137.209083 where: bonds (distance) C4'-P energy: -30.001 bonds (distance) P-C4' energy: -38.034 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -19.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -700.775737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.775737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.775737 (E_RNA) where: Base-Base interactions energy: -492.494 where: short stacking energy: -197.646 Base-Backbone interact. energy: -0.510 local terms energy: -207.771608 where: bonds (distance) C4'-P energy: -39.607 bonds (distance) P-C4' energy: -35.292 flat angles C4'-P-C4' energy: -43.827 flat angles P-C4'-P energy: -30.337 tors. eta vs tors. theta energy: -58.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -680.494691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.494691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.494691 (E_RNA) where: Base-Base interactions energy: -480.895 where: short stacking energy: -205.118 Base-Backbone interact. energy: -0.344 local terms energy: -199.256449 where: bonds (distance) C4'-P energy: -32.238 bonds (distance) P-C4' energy: -39.292 flat angles C4'-P-C4' energy: -43.289 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -58.418 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: 6 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -630.860699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.860699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.860699 (E_RNA) where: Base-Base interactions energy: -431.239 where: short stacking energy: -184.658 Base-Backbone interact. energy: -1.304 local terms energy: -198.317787 where: bonds (distance) C4'-P energy: -40.177 bonds (distance) P-C4' energy: -43.650 flat angles C4'-P-C4' energy: -43.862 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -47.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -638.436543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.436543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.436543 (E_RNA) where: Base-Base interactions energy: -435.104 where: short stacking energy: -170.762 Base-Backbone interact. energy: -1.769 local terms energy: -201.563379 where: bonds (distance) C4'-P energy: -37.817 bonds (distance) P-C4' energy: -40.416 flat angles C4'-P-C4' energy: -38.653 flat angles P-C4'-P energy: -33.438 tors. eta vs tors. theta energy: -51.239 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: 10 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -637.443274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.443274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.443274 (E_RNA) where: Base-Base interactions energy: -451.982 where: short stacking energy: -181.110 Base-Backbone interact. energy: -1.972 local terms energy: -183.488581 where: bonds (distance) C4'-P energy: -29.632 bonds (distance) P-C4' energy: -33.469 flat angles C4'-P-C4' energy: -41.491 flat angles P-C4'-P energy: -28.832 tors. eta vs tors. theta energy: -50.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -617.929811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.929811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.929811 (E_RNA) where: Base-Base interactions energy: -433.594 where: short stacking energy: -172.547 Base-Backbone interact. energy: -0.170 local terms energy: -184.165996 where: bonds (distance) C4'-P energy: -31.861 bonds (distance) P-C4' energy: -36.219 flat angles C4'-P-C4' energy: -36.991 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -52.252 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: 2 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -455.402580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.402580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.402580 (E_RNA) where: Base-Base interactions energy: -306.890 where: short stacking energy: -140.605 Base-Backbone interact. energy: 2.119 local terms energy: -150.631885 where: bonds (distance) C4'-P energy: -27.678 bonds (distance) P-C4' energy: -39.159 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -35.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -459.613648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.613648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.613648 (E_RNA) where: Base-Base interactions energy: -307.467 where: short stacking energy: -131.405 Base-Backbone interact. energy: -0.699 local terms energy: -151.447999 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -39.014 flat angles C4'-P-C4' energy: -38.166 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -30.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -344.271563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.271563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.271563 (E_RNA) where: Base-Base interactions energy: -218.673 where: short stacking energy: -103.429 Base-Backbone interact. energy: -0.907 local terms energy: -124.690997 where: bonds (distance) C4'-P energy: -31.617 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -15.040 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: 341 Temperature: 1.350000 Total energy: -405.401793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.401793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.401793 (E_RNA) where: Base-Base interactions energy: -277.407 where: short stacking energy: -116.679 Base-Backbone interact. energy: 1.289 local terms energy: -129.284107 where: bonds (distance) C4'-P energy: -35.499 bonds (distance) P-C4' energy: -42.695 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -6.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -692.457309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.457309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.457309 (E_RNA) where: Base-Base interactions energy: -490.812 where: short stacking energy: -193.234 Base-Backbone interact. energy: -0.571 local terms energy: -201.074401 where: bonds (distance) C4'-P energy: -32.089 bonds (distance) P-C4' energy: -42.075 flat angles C4'-P-C4' energy: -38.976 flat angles P-C4'-P energy: -35.519 tors. eta vs tors. theta energy: -52.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -688.498005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.498005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.498005 (E_RNA) where: Base-Base interactions energy: -472.298 where: short stacking energy: -192.998 Base-Backbone interact. energy: -0.673 local terms energy: -215.526578 where: bonds (distance) C4'-P energy: -39.320 bonds (distance) P-C4' energy: -37.940 flat angles C4'-P-C4' energy: -46.682 flat angles P-C4'-P energy: -33.601 tors. eta vs tors. theta energy: -57.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -657.212548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.212548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.212548 (E_RNA) where: Base-Base interactions energy: -460.654 where: short stacking energy: -178.535 Base-Backbone interact. energy: -0.306 local terms energy: -196.252226 where: bonds (distance) C4'-P energy: -37.615 bonds (distance) P-C4' energy: -36.052 flat angles C4'-P-C4' energy: -46.055 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -52.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -642.306048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.306048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.306048 (E_RNA) where: Base-Base interactions energy: -448.759 where: short stacking energy: -194.015 Base-Backbone interact. energy: -0.739 local terms energy: -192.807782 where: bonds (distance) C4'-P energy: -40.400 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -42.127 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -55.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -631.204657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.204657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.204657 (E_RNA) where: Base-Base interactions energy: -444.722 where: short stacking energy: -184.282 Base-Backbone interact. energy: 2.682 local terms energy: -189.165011 where: bonds (distance) C4'-P energy: -31.133 bonds (distance) P-C4' energy: -33.961 flat angles C4'-P-C4' energy: -39.644 flat angles P-C4'-P energy: -28.602 tors. eta vs tors. theta energy: -55.825 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: 10 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -596.794428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.794428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.794428 (E_RNA) where: Base-Base interactions energy: -423.606 where: short stacking energy: -166.918 Base-Backbone interact. energy: -0.839 local terms energy: -172.349436 where: bonds (distance) C4'-P energy: -38.997 bonds (distance) P-C4' energy: -33.372 flat angles C4'-P-C4' energy: -35.317 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -42.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -451.586420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.586420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.586420 (E_RNA) where: Base-Base interactions energy: -289.132 where: short stacking energy: -129.448 Base-Backbone interact. energy: -0.358 local terms energy: -162.096836 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -37.809 flat angles C4'-P-C4' energy: -37.233 flat angles P-C4'-P energy: -29.453 tors. eta vs tors. theta energy: -28.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -459.398295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.398295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.398295 (E_RNA) where: Base-Base interactions energy: -304.081 where: short stacking energy: -138.678 Base-Backbone interact. energy: -0.121 local terms energy: -155.196194 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -37.033 flat angles C4'-P-C4' energy: -39.965 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -30.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -403.430457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.430457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.430457 (E_RNA) where: Base-Base interactions energy: -252.358 where: short stacking energy: -116.208 Base-Backbone interact. energy: -1.246 local terms energy: -149.826127 where: bonds (distance) C4'-P energy: -30.778 bonds (distance) P-C4' energy: -38.151 flat angles C4'-P-C4' energy: -39.387 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -15.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -350.049519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.049519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.049519 (E_RNA) where: Base-Base interactions energy: -212.532 where: short stacking energy: -94.425 Base-Backbone interact. energy: 1.022 local terms energy: -138.539422 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -41.163 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -30.370 tors. eta vs tors. theta energy: -19.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -693.794807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.794807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.794807 (E_RNA) where: Base-Base interactions energy: -495.288 where: short stacking energy: -202.668 Base-Backbone interact. energy: -1.269 local terms energy: -197.238200 where: bonds (distance) C4'-P energy: -38.137 bonds (distance) P-C4' energy: -33.954 flat angles C4'-P-C4' energy: -45.459 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -52.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -681.580504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.580504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.580504 (E_RNA) where: Base-Base interactions energy: -475.397 where: short stacking energy: -205.276 Base-Backbone interact. energy: 0.461 local terms energy: -206.644242 where: bonds (distance) C4'-P energy: -34.304 bonds (distance) P-C4' energy: -31.676 flat angles C4'-P-C4' energy: -44.448 flat angles P-C4'-P energy: -37.452 tors. eta vs tors. theta energy: -58.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -658.663515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.663515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.663515 (E_RNA) where: Base-Base interactions energy: -455.623 where: short stacking energy: -193.865 Base-Backbone interact. energy: -0.319 local terms energy: -202.720846 where: bonds (distance) C4'-P energy: -40.745 bonds (distance) P-C4' energy: -38.186 flat angles C4'-P-C4' energy: -43.234 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -56.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -647.357456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.357456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.357456 (E_RNA) where: Base-Base interactions energy: -440.221 where: short stacking energy: -181.822 Base-Backbone interact. energy: -0.279 local terms energy: -206.857598 where: bonds (distance) C4'-P energy: -39.704 bonds (distance) P-C4' energy: -42.433 flat angles C4'-P-C4' energy: -40.197 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -58.827 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: 6 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -626.457966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.457966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.457966 (E_RNA) where: Base-Base interactions energy: -426.471 where: short stacking energy: -171.541 Base-Backbone interact. energy: -0.945 local terms energy: -199.042059 where: bonds (distance) C4'-P energy: -39.743 bonds (distance) P-C4' energy: -41.554 flat angles C4'-P-C4' energy: -43.353 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -46.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -585.838467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.838467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.838467 (E_RNA) where: Base-Base interactions energy: -406.835 where: short stacking energy: -160.485 Base-Backbone interact. energy: -0.859 local terms energy: -178.145359 where: bonds (distance) C4'-P energy: -36.274 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -36.801 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: -48.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -454.059238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.059238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.059238 (E_RNA) where: Base-Base interactions energy: -292.702 where: short stacking energy: -127.544 Base-Backbone interact. energy: -0.235 local terms energy: -161.122983 where: bonds (distance) C4'-P energy: -31.450 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -41.996 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -34.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -470.655243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.655243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.655243 (E_RNA) where: Base-Base interactions energy: -300.669 where: short stacking energy: -149.355 Base-Backbone interact. energy: 1.469 local terms energy: -171.455320 where: bonds (distance) C4'-P energy: -28.547 bonds (distance) P-C4' energy: -43.891 flat angles C4'-P-C4' energy: -37.120 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -38.542 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: 5 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -401.429838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.429838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.429838 (E_RNA) where: Base-Base interactions energy: -259.683 where: short stacking energy: -113.468 Base-Backbone interact. energy: -0.148 local terms energy: -141.598799 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -32.560 flat angles C4'-P-C4' energy: -34.991 flat angles P-C4'-P energy: -27.758 tors. eta vs tors. theta energy: -23.471 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: 10, replica: 4 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -379.052900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.052900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.052900 (E_RNA) where: Base-Base interactions energy: -248.618 where: short stacking energy: -119.703 Base-Backbone interact. energy: 1.048 local terms energy: -131.483166 where: bonds (distance) C4'-P energy: -35.154 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -22.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -698.343325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.343325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.343325 (E_RNA) where: Base-Base interactions energy: -500.397 where: short stacking energy: -203.462 Base-Backbone interact. energy: -0.319 local terms energy: -197.626784 where: bonds (distance) C4'-P energy: -31.785 bonds (distance) P-C4' energy: -37.410 flat angles C4'-P-C4' energy: -42.784 flat angles P-C4'-P energy: -31.923 tors. eta vs tors. theta energy: -53.725 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: 8 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -679.211745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.211745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.211745 (E_RNA) where: Base-Base interactions energy: -476.043 where: short stacking energy: -193.804 Base-Backbone interact. energy: -0.068 local terms energy: -203.101577 where: bonds (distance) C4'-P energy: -35.899 bonds (distance) P-C4' energy: -37.496 flat angles C4'-P-C4' energy: -42.758 flat angles P-C4'-P energy: -29.386 tors. eta vs tors. theta energy: -57.564 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: 3, replica: 9 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -672.741693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.741693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.741693 (E_RNA) where: Base-Base interactions energy: -476.587 where: short stacking energy: -195.013 Base-Backbone interact. energy: -1.398 local terms energy: -194.757112 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -44.792 flat angles C4'-P-C4' energy: -39.424 flat angles P-C4'-P energy: -29.809 tors. eta vs tors. theta energy: -52.001 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: 7 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -665.390592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.390592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.390592 (E_RNA) where: Base-Base interactions energy: -456.647 where: short stacking energy: -192.722 Base-Backbone interact. energy: -0.405 local terms energy: -208.338142 where: bonds (distance) C4'-P energy: -35.441 bonds (distance) P-C4' energy: -37.428 flat angles C4'-P-C4' energy: -43.258 flat angles P-C4'-P energy: -33.696 tors. eta vs tors. theta energy: -58.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -611.177836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.177836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.177836 (E_RNA) where: Base-Base interactions energy: -428.582 where: short stacking energy: -184.460 Base-Backbone interact. energy: -1.458 local terms energy: -181.137966 where: bonds (distance) C4'-P energy: -38.572 bonds (distance) P-C4' energy: -34.456 flat angles C4'-P-C4' energy: -35.928 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -48.495 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: 10 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -611.453930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.453930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.453930 (E_RNA) where: Base-Base interactions energy: -441.038 where: short stacking energy: -165.168 Base-Backbone interact. energy: -1.689 local terms energy: -168.726509 where: bonds (distance) C4'-P energy: -33.855 bonds (distance) P-C4' energy: -34.515 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -41.504 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: 7, replica: 1 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -475.789170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.789170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.789170 (E_RNA) where: Base-Base interactions energy: -323.327 where: short stacking energy: -141.752 Base-Backbone interact. energy: -0.342 local terms energy: -152.119884 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -38.980 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -33.757 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: 8, replica: 2 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -435.550461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.550461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.550461 (E_RNA) where: Base-Base interactions energy: -294.434 where: short stacking energy: -135.183 Base-Backbone interact. energy: 2.747 local terms energy: -143.863484 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -32.003 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -27.823 tors. eta vs tors. theta energy: -31.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -399.039337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.039337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.039337 (E_RNA) where: Base-Base interactions energy: -255.572 where: short stacking energy: -115.762 Base-Backbone interact. energy: -0.143 local terms energy: -143.324339 where: bonds (distance) C4'-P energy: -32.717 bonds (distance) P-C4' energy: -35.495 flat angles C4'-P-C4' energy: -35.836 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -18.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -396.786739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.786739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.786739 (E_RNA) where: Base-Base interactions energy: -273.569 where: short stacking energy: -117.784 Base-Backbone interact. energy: -0.399 local terms energy: -122.818462 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -32.476 flat angles C4'-P-C4' energy: -21.529 flat angles P-C4'-P energy: -10.627 tors. eta vs tors. theta energy: -28.656 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: 3 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -696.086507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.086507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.086507 (E_RNA) where: Base-Base interactions energy: -486.222 where: short stacking energy: -193.946 Base-Backbone interact. energy: -0.220 local terms energy: -209.644186 where: bonds (distance) C4'-P energy: -41.763 bonds (distance) P-C4' energy: -35.389 flat angles C4'-P-C4' energy: -47.420 flat angles P-C4'-P energy: -36.449 tors. eta vs tors. theta energy: -48.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -687.532152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.532152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.532152 (E_RNA) where: Base-Base interactions energy: -483.669 where: short stacking energy: -192.925 Base-Backbone interact. energy: -2.457 local terms energy: -201.406738 where: bonds (distance) C4'-P energy: -39.914 bonds (distance) P-C4' energy: -34.768 flat angles C4'-P-C4' energy: -41.772 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -58.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -669.058522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.058522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.058522 (E_RNA) where: Base-Base interactions energy: -459.902 where: short stacking energy: -203.940 Base-Backbone interact. energy: -2.457 local terms energy: -206.699869 where: bonds (distance) C4'-P energy: -30.701 bonds (distance) P-C4' energy: -40.106 flat angles C4'-P-C4' energy: -40.339 flat angles P-C4'-P energy: -32.455 tors. eta vs tors. theta energy: -63.099 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: 345 Temperature: 1.050000 Total energy: -648.685741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.685741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.685741 (E_RNA) where: Base-Base interactions energy: -446.750 where: short stacking energy: -190.428 Base-Backbone interact. energy: -1.505 local terms energy: -200.430828 where: bonds (distance) C4'-P energy: -36.357 bonds (distance) P-C4' energy: -35.865 flat angles C4'-P-C4' energy: -44.134 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -58.808 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: 6 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -608.150838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.150838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.150838 (E_RNA) where: Base-Base interactions energy: -430.665 where: short stacking energy: -172.340 Base-Backbone interact. energy: -1.369 local terms energy: -176.117292 where: bonds (distance) C4'-P energy: -37.573 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -43.681 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -45.738 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: 6, replica: 10 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -607.126856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.126856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.126856 (E_RNA) where: Base-Base interactions energy: -420.411 where: short stacking energy: -174.071 Base-Backbone interact. energy: -0.559 local terms energy: -186.156850 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -42.216 flat angles C4'-P-C4' energy: -34.748 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -57.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -493.345848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.345848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.345848 (E_RNA) where: Base-Base interactions energy: -329.538 where: short stacking energy: -143.577 Base-Backbone interact. energy: -0.810 local terms energy: -162.997877 where: bonds (distance) C4'-P energy: -31.395 bonds (distance) P-C4' energy: -36.934 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -28.047 tors. eta vs tors. theta energy: -34.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -424.016212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.016212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.016212 (E_RNA) where: Base-Base interactions energy: -280.671 where: short stacking energy: -123.236 Base-Backbone interact. energy: 2.208 local terms energy: -145.553211 where: bonds (distance) C4'-P energy: -31.902 bonds (distance) P-C4' energy: -34.465 flat angles C4'-P-C4' energy: -38.150 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -16.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -416.075396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.075396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.075396 (E_RNA) where: Base-Base interactions energy: -270.723 where: short stacking energy: -116.409 Base-Backbone interact. energy: -0.111 local terms energy: -145.241425 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -39.054 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -31.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -404.171744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.171744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.171744 (E_RNA) where: Base-Base interactions energy: -253.346 where: short stacking energy: -122.062 Base-Backbone interact. energy: -0.234 local terms energy: -150.591626 where: bonds (distance) C4'-P energy: -33.902 bonds (distance) P-C4' energy: -36.700 flat angles C4'-P-C4' energy: -36.376 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -25.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -684.033860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.033860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.033860 (E_RNA) where: Base-Base interactions energy: -477.708 where: short stacking energy: -197.042 Base-Backbone interact. energy: -0.251 local terms energy: -206.074968 where: bonds (distance) C4'-P energy: -36.973 bonds (distance) P-C4' energy: -34.417 flat angles C4'-P-C4' energy: -43.002 flat angles P-C4'-P energy: -33.654 tors. eta vs tors. theta energy: -58.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -686.332003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.332003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.332003 (E_RNA) where: Base-Base interactions energy: -477.071 where: short stacking energy: -205.606 Base-Backbone interact. energy: -0.808 local terms energy: -208.452496 where: bonds (distance) C4'-P energy: -42.363 bonds (distance) P-C4' energy: -35.417 flat angles C4'-P-C4' energy: -44.308 flat angles P-C4'-P energy: -31.546 tors. eta vs tors. theta energy: -54.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -679.748221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.748221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.748221 (E_RNA) where: Base-Base interactions energy: -475.217 where: short stacking energy: -197.399 Base-Backbone interact. energy: -0.388 local terms energy: -204.143189 where: bonds (distance) C4'-P energy: -40.246 bonds (distance) P-C4' energy: -33.326 flat angles C4'-P-C4' energy: -46.631 flat angles P-C4'-P energy: -28.849 tors. eta vs tors. theta energy: -55.091 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: 4, replica: 7 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -663.390694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.390694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.390694 (E_RNA) where: Base-Base interactions energy: -460.905 where: short stacking energy: -200.414 Base-Backbone interact. energy: -0.325 local terms energy: -202.160458 where: bonds (distance) C4'-P energy: -37.587 bonds (distance) P-C4' energy: -34.273 flat angles C4'-P-C4' energy: -39.698 flat angles P-C4'-P energy: -31.565 tors. eta vs tors. theta energy: -59.038 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: 346 Temperature: 1.100000 Total energy: -614.023437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.023437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.023437 (E_RNA) where: Base-Base interactions energy: -431.738 where: short stacking energy: -176.215 Base-Backbone interact. energy: -1.044 local terms energy: -181.240895 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -34.956 flat angles C4'-P-C4' energy: -42.708 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -50.785 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: 6 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -616.863721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.863721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.863721 (E_RNA) where: Base-Base interactions energy: -440.991 where: short stacking energy: -172.859 Base-Backbone interact. energy: -0.660 local terms energy: -175.212430 where: bonds (distance) C4'-P energy: -31.475 bonds (distance) P-C4' energy: -34.230 flat angles C4'-P-C4' energy: -40.521 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -43.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -493.912591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.912591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.912591 (E_RNA) where: Base-Base interactions energy: -326.662 where: short stacking energy: -144.786 Base-Backbone interact. energy: -0.273 local terms energy: -166.977478 where: bonds (distance) C4'-P energy: -35.644 bonds (distance) P-C4' energy: -37.128 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -39.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -425.621203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.621203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.621203 (E_RNA) where: Base-Base interactions energy: -277.402 where: short stacking energy: -129.216 Base-Backbone interact. energy: -0.257 local terms energy: -147.961597 where: bonds (distance) C4'-P energy: -31.125 bonds (distance) P-C4' energy: -37.264 flat angles C4'-P-C4' energy: -38.654 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -25.722 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: 9, replica: 2 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -427.308042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.308042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.308042 (E_RNA) where: Base-Base interactions energy: -274.501 where: short stacking energy: -135.203 Base-Backbone interact. energy: -0.119 local terms energy: -152.688397 where: bonds (distance) C4'-P energy: -34.249 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -37.437 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -30.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -384.586329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.586329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.586329 (E_RNA) where: Base-Base interactions energy: -240.888 where: short stacking energy: -106.088 Base-Backbone interact. energy: -0.400 local terms energy: -143.299109 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -41.521 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -17.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -708.507407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.507407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.507407 (E_RNA) where: Base-Base interactions energy: -494.621 where: short stacking energy: -210.506 Base-Backbone interact. energy: -0.163 local terms energy: -213.723275 where: bonds (distance) C4'-P energy: -33.070 bonds (distance) P-C4' energy: -38.510 flat angles C4'-P-C4' energy: -46.016 flat angles P-C4'-P energy: -33.526 tors. eta vs tors. theta energy: -62.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -669.557676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.557676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.557676 (E_RNA) where: Base-Base interactions energy: -456.976 where: short stacking energy: -188.306 Base-Backbone interact. energy: -0.794 local terms energy: -211.787932 where: bonds (distance) C4'-P energy: -29.739 bonds (distance) P-C4' energy: -41.747 flat angles C4'-P-C4' energy: -45.551 flat angles P-C4'-P energy: -36.694 tors. eta vs tors. theta energy: -58.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -682.788402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.788402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.788402 (E_RNA) where: Base-Base interactions energy: -474.716 where: short stacking energy: -206.489 Base-Backbone interact. energy: -0.030 local terms energy: -208.042470 where: bonds (distance) C4'-P energy: -39.973 bonds (distance) P-C4' energy: -36.340 flat angles C4'-P-C4' energy: -42.190 flat angles P-C4'-P energy: -29.678 tors. eta vs tors. theta energy: -59.862 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: 7 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -648.104794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.104794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.104794 (E_RNA) where: Base-Base interactions energy: -447.485 where: short stacking energy: -182.669 Base-Backbone interact. energy: -0.541 local terms energy: -200.078261 where: bonds (distance) C4'-P energy: -32.085 bonds (distance) P-C4' energy: -38.216 flat angles C4'-P-C4' energy: -40.381 flat angles P-C4'-P energy: -32.356 tors. eta vs tors. theta energy: -57.040 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: 10 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -621.424327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.424327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.424327 (E_RNA) where: Base-Base interactions energy: -426.206 where: short stacking energy: -177.564 Base-Backbone interact. energy: -0.119 local terms energy: -195.098724 where: bonds (distance) C4'-P energy: -41.631 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -41.930 flat angles P-C4'-P energy: -30.126 tors. eta vs tors. theta energy: -53.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -618.743477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.743477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.743477 (E_RNA) where: Base-Base interactions energy: -427.748 where: short stacking energy: -182.679 Base-Backbone interact. energy: -0.971 local terms energy: -190.024763 where: bonds (distance) C4'-P energy: -34.087 bonds (distance) P-C4' energy: -35.947 flat angles C4'-P-C4' energy: -42.084 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -52.576 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: 1 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -506.683104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.683104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.683104 (E_RNA) where: Base-Base interactions energy: -351.945 where: short stacking energy: -171.031 Base-Backbone interact. energy: -0.591 local terms energy: -154.147782 where: bonds (distance) C4'-P energy: -29.532 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -39.186 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: 347 Temperature: 1.250000 Total energy: -488.512546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.512546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.512546 (E_RNA) where: Base-Base interactions energy: -317.585 where: short stacking energy: -144.205 Base-Backbone interact. energy: -0.235 local terms energy: -170.693480 where: bonds (distance) C4'-P energy: -36.316 bonds (distance) P-C4' energy: -35.352 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -40.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -415.663816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.663816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.663816 (E_RNA) where: Base-Base interactions energy: -257.061 where: short stacking energy: -121.829 Base-Backbone interact. energy: -0.230 local terms energy: -158.373135 where: bonds (distance) C4'-P energy: -36.372 bonds (distance) P-C4' energy: -35.828 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -30.564 tors. eta vs tors. theta energy: -26.053 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: 4 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -385.962879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.962879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.962879 (E_RNA) where: Base-Base interactions energy: -248.559 where: short stacking energy: -107.862 Base-Backbone interact. energy: 0.717 local terms energy: -138.120306 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -23.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -711.269592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.269592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.269592 (E_RNA) where: Base-Base interactions energy: -493.343 where: short stacking energy: -217.859 Base-Backbone interact. energy: -0.690 local terms energy: -217.236528 where: bonds (distance) C4'-P energy: -35.909 bonds (distance) P-C4' energy: -42.539 flat angles C4'-P-C4' energy: -43.429 flat angles P-C4'-P energy: -34.701 tors. eta vs tors. theta energy: -60.659 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: 348 Temperature: 0.950000 Total energy: -655.341328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.341328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.341328 (E_RNA) where: Base-Base interactions energy: -470.387 where: short stacking energy: -177.898 Base-Backbone interact. energy: -0.684 local terms energy: -184.270367 where: bonds (distance) C4'-P energy: -41.415 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -28.389 tors. eta vs tors. theta energy: -48.708 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: 348 Temperature: 1.000000 Total energy: -663.153582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.153582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.153582 (E_RNA) where: Base-Base interactions energy: -450.320 where: short stacking energy: -186.470 Base-Backbone interact. energy: -0.826 local terms energy: -212.007407 where: bonds (distance) C4'-P energy: -39.002 bonds (distance) P-C4' energy: -37.688 flat angles C4'-P-C4' energy: -47.192 flat angles P-C4'-P energy: -27.412 tors. eta vs tors. theta energy: -60.713 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: 4, replica: 7 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -637.075599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.075599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.075599 (E_RNA) where: Base-Base interactions energy: -438.167 where: short stacking energy: -191.762 Base-Backbone interact. energy: -0.984 local terms energy: -197.924727 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -39.793 flat angles C4'-P-C4' energy: -42.138 flat angles P-C4'-P energy: -28.092 tors. eta vs tors. theta energy: -58.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -639.399905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.399905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.399905 (E_RNA) where: Base-Base interactions energy: -436.839 where: short stacking energy: -177.867 Base-Backbone interact. energy: -1.054 local terms energy: -201.506102 where: bonds (distance) C4'-P energy: -35.730 bonds (distance) P-C4' energy: -39.779 flat angles C4'-P-C4' energy: -39.940 flat angles P-C4'-P energy: -34.781 tors. eta vs tors. theta energy: -51.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -611.167891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.167891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.167891 (E_RNA) where: Base-Base interactions energy: -430.371 where: short stacking energy: -174.525 Base-Backbone interact. energy: 0.366 local terms energy: -181.162639 where: bonds (distance) C4'-P energy: -33.112 bonds (distance) P-C4' energy: -38.297 flat angles C4'-P-C4' energy: -39.844 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -511.578512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.578512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.578512 (E_RNA) where: Base-Base interactions energy: -352.636 where: short stacking energy: -160.009 Base-Backbone interact. energy: 0.242 local terms energy: -159.184720 where: bonds (distance) C4'-P energy: -30.798 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -40.131 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -44.515 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: 1 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -485.698774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.698774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.698774 (E_RNA) where: Base-Base interactions energy: -327.807 where: short stacking energy: -156.572 Base-Backbone interact. energy: 1.733 local terms energy: -159.624881 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -33.313 flat angles C4'-P-C4' energy: -38.562 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -40.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -410.961270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.961270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.961270 (E_RNA) where: Base-Base interactions energy: -271.396 where: short stacking energy: -127.344 Base-Backbone interact. energy: -1.280 local terms energy: -138.285161 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -27.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -365.228457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.228457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.228457 (E_RNA) where: Base-Base interactions energy: -235.479 where: short stacking energy: -93.934 Base-Backbone interact. energy: 0.355 local terms energy: -130.104218 where: bonds (distance) C4'-P energy: -35.165 bonds (distance) P-C4' energy: -31.324 flat angles C4'-P-C4' energy: -24.550 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -15.968 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: 1, replica: 9 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -697.966611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.966611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.966611 (E_RNA) where: Base-Base interactions energy: -481.796 where: short stacking energy: -205.315 Base-Backbone interact. energy: -0.632 local terms energy: -215.538948 where: bonds (distance) C4'-P energy: -42.598 bonds (distance) P-C4' energy: -40.131 flat angles C4'-P-C4' energy: -44.850 flat angles P-C4'-P energy: -28.809 tors. eta vs tors. theta energy: -59.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -685.053416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.053416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.053416 (E_RNA) where: Base-Base interactions energy: -484.642 where: short stacking energy: -206.703 Base-Backbone interact. energy: 4.116 local terms energy: -204.527388 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -34.726 flat angles C4'-P-C4' energy: -39.669 flat angles P-C4'-P energy: -28.843 tors. eta vs tors. theta energy: -62.287 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: 349 Temperature: 1.000000 Total energy: -652.171871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.171871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.171871 (E_RNA) where: Base-Base interactions energy: -445.812 where: short stacking energy: -183.512 Base-Backbone interact. energy: 1.259 local terms energy: -207.619577 where: bonds (distance) C4'-P energy: -39.671 bonds (distance) P-C4' energy: -41.358 flat angles C4'-P-C4' energy: -40.591 flat angles P-C4'-P energy: -30.932 tors. eta vs tors. theta energy: -55.068 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: 6 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -644.569151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.569151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.569151 (E_RNA) where: Base-Base interactions energy: -463.676 where: short stacking energy: -196.407 Base-Backbone interact. energy: -0.251 local terms energy: -180.641919 where: bonds (distance) C4'-P energy: -33.441 bonds (distance) P-C4' energy: -34.661 flat angles C4'-P-C4' energy: -41.308 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -46.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -614.044233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.044233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.044233 (E_RNA) where: Base-Base interactions energy: -436.402 where: short stacking energy: -168.104 Base-Backbone interact. energy: 0.209 local terms energy: -177.851088 where: bonds (distance) C4'-P energy: -35.317 bonds (distance) P-C4' energy: -37.804 flat angles C4'-P-C4' energy: -36.736 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -46.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -602.851184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.851184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.851184 (E_RNA) where: Base-Base interactions energy: -415.502 where: short stacking energy: -171.596 Base-Backbone interact. energy: -0.939 local terms energy: -186.410058 where: bonds (distance) C4'-P energy: -39.988 bonds (distance) P-C4' energy: -32.919 flat angles C4'-P-C4' energy: -43.491 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -52.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -540.624298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.624298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.624298 (E_RNA) where: Base-Base interactions energy: -358.247 where: short stacking energy: -168.024 Base-Backbone interact. energy: -0.285 local terms energy: -182.092902 where: bonds (distance) C4'-P energy: -35.627 bonds (distance) P-C4' energy: -31.892 flat angles C4'-P-C4' energy: -41.986 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -51.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -439.556593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.556593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.556593 (E_RNA) where: Base-Base interactions energy: -279.180 where: short stacking energy: -131.219 Base-Backbone interact. energy: -0.480 local terms energy: -159.895998 where: bonds (distance) C4'-P energy: -36.815 bonds (distance) P-C4' energy: -32.768 flat angles C4'-P-C4' energy: -39.375 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -38.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -478.085560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.085560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.085560 (E_RNA) where: Base-Base interactions energy: -324.885 where: short stacking energy: -139.964 Base-Backbone interact. energy: -0.389 local terms energy: -152.812194 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -36.349 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -35.742 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: 10, replica: 5 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -392.124937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.124937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.124937 (E_RNA) where: Base-Base interactions energy: -252.372 where: short stacking energy: -101.789 Base-Backbone interact. energy: -0.535 local terms energy: -139.218471 where: bonds (distance) C4'-P energy: -34.816 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -38.691 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -20.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -697.487314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.487314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.487314 (E_RNA) where: Base-Base interactions energy: -490.841 where: short stacking energy: -213.201 Base-Backbone interact. energy: -1.110 local terms energy: -205.536053 where: bonds (distance) C4'-P energy: -32.021 bonds (distance) P-C4' energy: -35.442 flat angles C4'-P-C4' energy: -47.349 flat angles P-C4'-P energy: -28.692 tors. eta vs tors. theta energy: -62.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -689.378654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.378654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.378654 (E_RNA) where: Base-Base interactions energy: -472.601 where: short stacking energy: -200.411 Base-Backbone interact. energy: -0.733 local terms energy: -216.045242 where: bonds (distance) C4'-P energy: -43.124 bonds (distance) P-C4' energy: -44.310 flat angles C4'-P-C4' energy: -45.443 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -59.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -664.210098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.210098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.210098 (E_RNA) where: Base-Base interactions energy: -465.710 where: short stacking energy: -193.956 Base-Backbone interact. energy: -0.230 local terms energy: -198.270258 where: bonds (distance) C4'-P energy: -34.874 bonds (distance) P-C4' energy: -42.009 flat angles C4'-P-C4' energy: -36.195 flat angles P-C4'-P energy: -29.907 tors. eta vs tors. theta energy: -55.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -638.828360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.828360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.828360 (E_RNA) where: Base-Base interactions energy: -452.258 where: short stacking energy: -182.742 Base-Backbone interact. energy: -0.872 local terms energy: -185.698562 where: bonds (distance) C4'-P energy: -37.143 bonds (distance) P-C4' energy: -34.351 flat angles C4'-P-C4' energy: -38.227 flat angles P-C4'-P energy: -31.374 tors. eta vs tors. theta energy: -44.603 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: 10 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -631.013833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.013833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.013833 (E_RNA) where: Base-Base interactions energy: -455.536 where: short stacking energy: -181.656 Base-Backbone interact. energy: -0.502 local terms energy: -174.975371 where: bonds (distance) C4'-P energy: -34.742 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -35.210 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -46.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -620.174442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.174442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.174442 (E_RNA) where: Base-Base interactions energy: -424.115 where: short stacking energy: -182.838 Base-Backbone interact. energy: -2.054 local terms energy: -194.005413 where: bonds (distance) C4'-P energy: -40.647 bonds (distance) P-C4' energy: -40.520 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -58.810 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: 350 Temperature: 1.200000 Total energy: -518.546920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.546920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.546920 (E_RNA) where: Base-Base interactions energy: -354.687 where: short stacking energy: -171.661 Base-Backbone interact. energy: 0.853 local terms energy: -164.712337 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -39.925 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -44.737 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: 8, replica: 4 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -400.486544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.486544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.486544 (E_RNA) where: Base-Base interactions energy: -249.003 where: short stacking energy: -112.743 Base-Backbone interact. energy: -0.398 local terms energy: -151.085475 where: bonds (distance) C4'-P energy: -38.434 bonds (distance) P-C4' energy: -34.241 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -27.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -465.646593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.646593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.646593 (E_RNA) where: Base-Base interactions energy: -318.625 where: short stacking energy: -141.956 Base-Backbone interact. energy: -0.407 local terms energy: -146.614904 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -35.704 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -34.550 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: 5 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -394.572925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.572925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.572925 (E_RNA) where: Base-Base interactions energy: -241.280 where: short stacking energy: -88.816 Base-Backbone interact. energy: -0.485 local terms energy: -152.807337 where: bonds (distance) C4'-P energy: -32.562 bonds (distance) P-C4' energy: -41.433 flat angles C4'-P-C4' energy: -37.760 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -19.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -691.429612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.429612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.429612 (E_RNA) where: Base-Base interactions energy: -478.454 where: short stacking energy: -199.341 Base-Backbone interact. energy: -0.068 local terms energy: -212.908027 where: bonds (distance) C4'-P energy: -36.794 bonds (distance) P-C4' energy: -39.148 flat angles C4'-P-C4' energy: -47.094 flat angles P-C4'-P energy: -28.749 tors. eta vs tors. theta energy: -61.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -677.526596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.526596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.526596 (E_RNA) where: Base-Base interactions energy: -483.824 where: short stacking energy: -202.586 Base-Backbone interact. energy: -0.040 local terms energy: -193.662788 where: bonds (distance) C4'-P energy: -34.189 bonds (distance) P-C4' energy: -34.031 flat angles C4'-P-C4' energy: -43.109 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -55.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -664.980364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.980364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.980364 (E_RNA) where: Base-Base interactions energy: -463.452 where: short stacking energy: -177.115 Base-Backbone interact. energy: -0.909 local terms energy: -200.619669 where: bonds (distance) C4'-P energy: -36.532 bonds (distance) P-C4' energy: -36.802 flat angles C4'-P-C4' energy: -46.686 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -54.003 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: 4, replica: 10 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -639.192689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.192689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.192689 (E_RNA) where: Base-Base interactions energy: -448.458 where: short stacking energy: -181.636 Base-Backbone interact. energy: 0.538 local terms energy: -191.272162 where: bonds (distance) C4'-P energy: -35.686 bonds (distance) P-C4' energy: -43.877 flat angles C4'-P-C4' energy: -35.579 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -616.874962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.874962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.874962 (E_RNA) where: Base-Base interactions energy: -433.662 where: short stacking energy: -184.719 Base-Backbone interact. energy: 2.285 local terms energy: -185.497736 where: bonds (distance) C4'-P energy: -34.881 bonds (distance) P-C4' energy: -41.324 flat angles C4'-P-C4' energy: -38.575 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -45.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -610.478910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.478910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.478910 (E_RNA) where: Base-Base interactions energy: -428.965 where: short stacking energy: -182.906 Base-Backbone interact. energy: -0.732 local terms energy: -180.781716 where: bonds (distance) C4'-P energy: -29.794 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -37.786 flat angles P-C4'-P energy: -30.109 tors. eta vs tors. theta energy: -53.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -497.340248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.340248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.340248 (E_RNA) where: Base-Base interactions energy: -331.686 where: short stacking energy: -141.968 Base-Backbone interact. energy: -0.299 local terms energy: -165.355670 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -37.485 flat angles C4'-P-C4' energy: -48.245 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -34.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -423.043385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.043385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.043385 (E_RNA) where: Base-Base interactions energy: -267.356 where: short stacking energy: -124.938 Base-Backbone interact. energy: -0.409 local terms energy: -155.278586 where: bonds (distance) C4'-P energy: -40.341 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -39.500 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -29.612 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: 1 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -455.396604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.396604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.396604 (E_RNA) where: Base-Base interactions energy: -316.741 where: short stacking energy: -141.272 Base-Backbone interact. energy: -2.229 local terms energy: -136.426795 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -27.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -389.818535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.818535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.818535 (E_RNA) where: Base-Base interactions energy: -251.700 where: short stacking energy: -110.758 Base-Backbone interact. energy: -0.904 local terms energy: -137.214137 where: bonds (distance) C4'-P energy: -38.264 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -18.857 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -24.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -702.503516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.503516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.503516 (E_RNA) where: Base-Base interactions energy: -481.167 where: short stacking energy: -202.592 Base-Backbone interact. energy: -0.178 local terms energy: -221.159248 where: bonds (distance) C4'-P energy: -45.396 bonds (distance) P-C4' energy: -41.570 flat angles C4'-P-C4' energy: -39.756 flat angles P-C4'-P energy: -35.238 tors. eta vs tors. theta energy: -59.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -679.222534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.222534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.222534 (E_RNA) where: Base-Base interactions energy: -487.896 where: short stacking energy: -193.456 Base-Backbone interact. energy: -0.150 local terms energy: -191.176990 where: bonds (distance) C4'-P energy: -36.311 bonds (distance) P-C4' energy: -39.024 flat angles C4'-P-C4' energy: -37.005 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -54.330 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: 3 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -692.559915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.559915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.559915 (E_RNA) where: Base-Base interactions energy: -487.594 where: short stacking energy: -198.755 Base-Backbone interact. energy: 0.827 local terms energy: -205.792772 where: bonds (distance) C4'-P energy: -33.625 bonds (distance) P-C4' energy: -41.392 flat angles C4'-P-C4' energy: -44.643 flat angles P-C4'-P energy: -30.076 tors. eta vs tors. theta energy: -56.058 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: 10 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -645.281097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.281097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.281097 (E_RNA) where: Base-Base interactions energy: -448.108 where: short stacking energy: -191.013 Base-Backbone interact. energy: -1.827 local terms energy: -195.345511 where: bonds (distance) C4'-P energy: -32.084 bonds (distance) P-C4' energy: -35.107 flat angles C4'-P-C4' energy: -39.195 flat angles P-C4'-P energy: -35.439 tors. eta vs tors. theta energy: -53.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -607.703337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.703337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.703337 (E_RNA) where: Base-Base interactions energy: -423.496 where: short stacking energy: -161.761 Base-Backbone interact. energy: 1.657 local terms energy: -185.864532 where: bonds (distance) C4'-P energy: -40.811 bonds (distance) P-C4' energy: -39.313 flat angles C4'-P-C4' energy: -39.109 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -41.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -599.884562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.884562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.884562 (E_RNA) where: Base-Base interactions energy: -426.857 where: short stacking energy: -173.071 Base-Backbone interact. energy: -0.465 local terms energy: -172.562249 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -31.681 flat angles C4'-P-C4' energy: -44.235 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -47.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -502.977321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.977321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.977321 (E_RNA) where: Base-Base interactions energy: -333.544 where: short stacking energy: -157.786 Base-Backbone interact. energy: -1.635 local terms energy: -167.798490 where: bonds (distance) C4'-P energy: -32.541 bonds (distance) P-C4' energy: -33.569 flat angles C4'-P-C4' energy: -36.743 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -43.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -437.664264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.664264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.664264 (E_RNA) where: Base-Base interactions energy: -279.191 where: short stacking energy: -137.336 Base-Backbone interact. energy: -0.872 local terms energy: -157.601389 where: bonds (distance) C4'-P energy: -29.457 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -35.600 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -38.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -457.077886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.077886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.077886 (E_RNA) where: Base-Base interactions energy: -321.626 where: short stacking energy: -133.925 Base-Backbone interact. energy: -0.103 local terms energy: -135.349062 where: bonds (distance) C4'-P energy: -33.502 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -18.351 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -33.119 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: 5 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -394.302108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.302108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.302108 (E_RNA) where: Base-Base interactions energy: -255.979 where: short stacking energy: -125.182 Base-Backbone interact. energy: 2.741 local terms energy: -141.064011 where: bonds (distance) C4'-P energy: -33.285 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -29.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -696.270127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.270127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.270127 (E_RNA) where: Base-Base interactions energy: -489.772 where: short stacking energy: -194.981 Base-Backbone interact. energy: -0.481 local terms energy: -206.016406 where: bonds (distance) C4'-P energy: -36.638 bonds (distance) P-C4' energy: -37.870 flat angles C4'-P-C4' energy: -42.668 flat angles P-C4'-P energy: -29.127 tors. eta vs tors. theta energy: -59.714 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: 2, replica: 3 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -687.677289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.677289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.677289 (E_RNA) where: Base-Base interactions energy: -478.288 where: short stacking energy: -193.398 Base-Backbone interact. energy: -0.421 local terms energy: -208.967828 where: bonds (distance) C4'-P energy: -40.793 bonds (distance) P-C4' energy: -40.489 flat angles C4'-P-C4' energy: -44.684 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -57.139 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: 9 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -657.343097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.343097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.343097 (E_RNA) where: Base-Base interactions energy: -459.469 where: short stacking energy: -178.780 Base-Backbone interact. energy: -0.169 local terms energy: -197.704960 where: bonds (distance) C4'-P energy: -38.939 bonds (distance) P-C4' energy: -39.817 flat angles C4'-P-C4' energy: -43.432 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -51.543 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: 7 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -632.808066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.808066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.808066 (E_RNA) where: Base-Base interactions energy: -430.907 where: short stacking energy: -168.505 Base-Backbone interact. energy: 0.753 local terms energy: -202.654063 where: bonds (distance) C4'-P energy: -37.643 bonds (distance) P-C4' energy: -40.203 flat angles C4'-P-C4' energy: -41.850 flat angles P-C4'-P energy: -35.447 tors. eta vs tors. theta energy: -47.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -627.132467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.132467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.132467 (E_RNA) where: Base-Base interactions energy: -437.652 where: short stacking energy: -186.892 Base-Backbone interact. energy: -0.041 local terms energy: -189.439440 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -44.719 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -57.150 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: 6 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -621.919226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.919226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.919226 (E_RNA) where: Base-Base interactions energy: -437.875 where: short stacking energy: -188.394 Base-Backbone interact. energy: -1.269 local terms energy: -182.775907 where: bonds (distance) C4'-P energy: -34.793 bonds (distance) P-C4' energy: -43.938 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -52.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -471.973680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.973680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.973680 (E_RNA) where: Base-Base interactions energy: -302.510 where: short stacking energy: -118.413 Base-Backbone interact. energy: -0.380 local terms energy: -169.083537 where: bonds (distance) C4'-P energy: -30.923 bonds (distance) P-C4' energy: -36.885 flat angles C4'-P-C4' energy: -43.615 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -33.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -499.812908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.812908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.812908 (E_RNA) where: Base-Base interactions energy: -325.038 where: short stacking energy: -146.449 Base-Backbone interact. energy: -2.028 local terms energy: -172.746490 where: bonds (distance) C4'-P energy: -33.666 bonds (distance) P-C4' energy: -36.771 flat angles C4'-P-C4' energy: -36.827 flat angles P-C4'-P energy: -21.931 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: 9, replica: 4 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -440.216573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.216573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.216573 (E_RNA) where: Base-Base interactions energy: -289.884 where: short stacking energy: -114.143 Base-Backbone interact. energy: -0.115 local terms energy: -150.217238 where: bonds (distance) C4'-P energy: -32.384 bonds (distance) P-C4' energy: -33.698 flat angles C4'-P-C4' energy: -39.790 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -21.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -374.249727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.249727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.249727 (E_RNA) where: Base-Base interactions energy: -239.864 where: short stacking energy: -105.833 Base-Backbone interact. energy: 2.316 local terms energy: -136.700985 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -35.003 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -29.793 tors. eta vs tors. theta energy: -23.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -692.031754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.031754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.031754 (E_RNA) where: Base-Base interactions energy: -491.176 where: short stacking energy: -195.244 Base-Backbone interact. energy: -0.898 local terms energy: -199.957708 where: bonds (distance) C4'-P energy: -41.056 bonds (distance) P-C4' energy: -35.393 flat angles C4'-P-C4' energy: -37.709 flat angles P-C4'-P energy: -30.868 tors. eta vs tors. theta energy: -54.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -676.060412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.060412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.060412 (E_RNA) where: Base-Base interactions energy: -483.360 where: short stacking energy: -187.150 Base-Backbone interact. energy: -0.535 local terms energy: -192.165927 where: bonds (distance) C4'-P energy: -40.260 bonds (distance) P-C4' energy: -35.014 flat angles C4'-P-C4' energy: -45.301 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -51.868 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: 7 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -662.764600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.764600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.764600 (E_RNA) where: Base-Base interactions energy: -459.169 where: short stacking energy: -174.698 Base-Backbone interact. energy: -1.947 local terms energy: -201.648361 where: bonds (distance) C4'-P energy: -40.271 bonds (distance) P-C4' energy: -38.189 flat angles C4'-P-C4' energy: -46.986 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -50.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -646.672232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.672232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.672232 (E_RNA) where: Base-Base interactions energy: -437.495 where: short stacking energy: -183.164 Base-Backbone interact. energy: -2.097 local terms energy: -207.079732 where: bonds (distance) C4'-P energy: -36.110 bonds (distance) P-C4' energy: -33.738 flat angles C4'-P-C4' energy: -48.124 flat angles P-C4'-P energy: -30.628 tors. eta vs tors. theta energy: -58.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -640.091874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.091874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.091874 (E_RNA) where: Base-Base interactions energy: -457.633 where: short stacking energy: -198.505 Base-Backbone interact. energy: -0.075 local terms energy: -182.384029 where: bonds (distance) C4'-P energy: -37.789 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -30.470 tors. eta vs tors. theta energy: -54.864 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: 6, replica: 6 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -615.608604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.608604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.608604 (E_RNA) where: Base-Base interactions energy: -427.685 where: short stacking energy: -182.281 Base-Backbone interact. energy: 0.270 local terms energy: -188.193112 where: bonds (distance) C4'-P energy: -37.486 bonds (distance) P-C4' energy: -32.472 flat angles C4'-P-C4' energy: -41.915 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -498.448739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.448739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.448739 (E_RNA) where: Base-Base interactions energy: -338.807 where: short stacking energy: -147.157 Base-Backbone interact. energy: -0.561 local terms energy: -159.080312 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -34.139 flat angles C4'-P-C4' energy: -38.456 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -36.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -458.627881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.627881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.627881 (E_RNA) where: Base-Base interactions energy: -312.266 where: short stacking energy: -134.275 Base-Backbone interact. energy: -0.440 local terms energy: -145.921495 where: bonds (distance) C4'-P energy: -33.680 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -33.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -442.500172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.500172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.500172 (E_RNA) where: Base-Base interactions energy: -289.833 where: short stacking energy: -133.847 Base-Backbone interact. energy: -0.036 local terms energy: -152.631788 where: bonds (distance) C4'-P energy: -32.530 bonds (distance) P-C4' energy: -37.854 flat angles C4'-P-C4' energy: -39.258 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -29.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -408.294988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.294988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.294988 (E_RNA) where: Base-Base interactions energy: -266.767 where: short stacking energy: -122.619 Base-Backbone interact. energy: -1.273 local terms energy: -140.255366 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -33.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -700.436095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.436095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.436095 (E_RNA) where: Base-Base interactions energy: -489.073 where: short stacking energy: -194.360 Base-Backbone interact. energy: -1.233 local terms energy: -210.130663 where: bonds (distance) C4'-P energy: -38.752 bonds (distance) P-C4' energy: -45.046 flat angles C4'-P-C4' energy: -41.737 flat angles P-C4'-P energy: -29.711 tors. eta vs tors. theta energy: -54.884 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: 7 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -661.994657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.994657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.994657 (E_RNA) where: Base-Base interactions energy: -460.443 where: short stacking energy: -195.556 Base-Backbone interact. energy: 0.070 local terms energy: -201.621402 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -41.500 flat angles C4'-P-C4' energy: -44.093 flat angles P-C4'-P energy: -31.507 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: 3, replica: 3 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -678.194774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.194774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.194774 (E_RNA) where: Base-Base interactions energy: -484.202 where: short stacking energy: -204.294 Base-Backbone interact. energy: 0.654 local terms energy: -194.647291 where: bonds (distance) C4'-P energy: -33.233 bonds (distance) P-C4' energy: -34.417 flat angles C4'-P-C4' energy: -42.944 flat angles P-C4'-P energy: -30.380 tors. eta vs tors. theta energy: -53.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -644.661531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.661531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.661531 (E_RNA) where: Base-Base interactions energy: -438.124 where: short stacking energy: -186.820 Base-Backbone interact. energy: -0.301 local terms energy: -206.236757 where: bonds (distance) C4'-P energy: -37.236 bonds (distance) P-C4' energy: -43.196 flat angles C4'-P-C4' energy: -44.975 flat angles P-C4'-P energy: -29.866 tors. eta vs tors. theta energy: -50.963 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: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -639.054550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.054550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.054550 (E_RNA) where: Base-Base interactions energy: -462.075 where: short stacking energy: -182.875 Base-Backbone interact. energy: -0.699 local terms energy: -176.280680 where: bonds (distance) C4'-P energy: -30.211 bonds (distance) P-C4' energy: -34.249 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -54.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -631.661959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.661959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.661959 (E_RNA) where: Base-Base interactions energy: -446.183 where: short stacking energy: -175.054 Base-Backbone interact. energy: -1.862 local terms energy: -183.617169 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -43.271 flat angles C4'-P-C4' energy: -44.224 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -45.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -507.542977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.542977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.542977 (E_RNA) where: Base-Base interactions energy: -343.424 where: short stacking energy: -157.760 Base-Backbone interact. energy: 2.641 local terms energy: -166.760362 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -32.800 flat angles C4'-P-C4' energy: -35.694 flat angles P-C4'-P energy: -25.919 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: 8, replica: 2 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -465.884457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.884457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.884457 (E_RNA) where: Base-Base interactions energy: -305.473 where: short stacking energy: -142.363 Base-Backbone interact. energy: -0.354 local terms energy: -160.056932 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -38.318 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -42.705 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: 4 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -414.698173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.698173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.698173 (E_RNA) where: Base-Base interactions energy: -291.771 where: short stacking energy: -111.397 Base-Backbone interact. energy: 0.046 local terms energy: -122.973862 where: bonds (distance) C4'-P energy: -30.360 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -18.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -389.845847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.845847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.845847 (E_RNA) where: Base-Base interactions energy: -256.923 where: short stacking energy: -114.944 Base-Backbone interact. energy: -0.421 local terms energy: -132.502113 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -42.408 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -26.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -695.172137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.172137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.172137 (E_RNA) where: Base-Base interactions energy: -481.572 where: short stacking energy: -212.437 Base-Backbone interact. energy: -0.839 local terms energy: -212.760839 where: bonds (distance) C4'-P energy: -39.404 bonds (distance) P-C4' energy: -38.409 flat angles C4'-P-C4' energy: -41.107 flat angles P-C4'-P energy: -33.718 tors. eta vs tors. theta energy: -60.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -674.634158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.634158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.634158 (E_RNA) where: Base-Base interactions energy: -472.596 where: short stacking energy: -201.133 Base-Backbone interact. energy: -0.490 local terms energy: -201.548033 where: bonds (distance) C4'-P energy: -38.374 bonds (distance) P-C4' energy: -39.211 flat angles C4'-P-C4' energy: -41.070 flat angles P-C4'-P energy: -29.013 tors. eta vs tors. theta energy: -53.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -667.563901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.563901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.563901 (E_RNA) where: Base-Base interactions energy: -479.770 where: short stacking energy: -199.972 Base-Backbone interact. energy: -0.009 local terms energy: -187.785195 where: bonds (distance) C4'-P energy: -32.115 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -41.238 flat angles P-C4'-P energy: -32.175 tors. eta vs tors. theta energy: -53.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -635.578162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.578162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.578162 (E_RNA) where: Base-Base interactions energy: -445.969 where: short stacking energy: -187.976 Base-Backbone interact. energy: -0.434 local terms energy: -189.174513 where: bonds (distance) C4'-P energy: -30.705 bonds (distance) P-C4' energy: -37.664 flat angles C4'-P-C4' energy: -44.956 flat angles P-C4'-P energy: -28.841 tors. eta vs tors. theta energy: -47.008 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: 356 Temperature: 1.100000 Total energy: -643.937748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.937748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.937748 (E_RNA) where: Base-Base interactions energy: -464.195 where: short stacking energy: -182.648 Base-Backbone interact. energy: -0.215 local terms energy: -179.528467 where: bonds (distance) C4'-P energy: -37.619 bonds (distance) P-C4' energy: -34.696 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -51.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -607.714770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.714770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.714770 (E_RNA) where: Base-Base interactions energy: -431.463 where: short stacking energy: -170.910 Base-Backbone interact. energy: -0.699 local terms energy: -175.552887 where: bonds (distance) C4'-P energy: -32.409 bonds (distance) P-C4' energy: -36.673 flat angles C4'-P-C4' energy: -37.185 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -47.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -500.991771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.991771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.991771 (E_RNA) where: Base-Base interactions energy: -335.192 where: short stacking energy: -139.201 Base-Backbone interact. energy: 0.435 local terms energy: -166.234537 where: bonds (distance) C4'-P energy: -31.611 bonds (distance) P-C4' energy: -33.816 flat angles C4'-P-C4' energy: -37.935 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -36.808 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: 356 Temperature: 1.250000 Total energy: -461.089062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.089062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.089062 (E_RNA) where: Base-Base interactions energy: -306.931 where: short stacking energy: -138.955 Base-Backbone interact. energy: -1.192 local terms energy: -152.965978 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -34.390 flat angles C4'-P-C4' energy: -38.605 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -35.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -405.989647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.989647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.989647 (E_RNA) where: Base-Base interactions energy: -252.638 where: short stacking energy: -121.481 Base-Backbone interact. energy: 2.977 local terms energy: -156.328490 where: bonds (distance) C4'-P energy: -34.334 bonds (distance) P-C4' energy: -39.460 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -26.943 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: 4 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -380.781545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.781545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.781545 (E_RNA) where: Base-Base interactions energy: -265.738 where: short stacking energy: -101.665 Base-Backbone interact. energy: -1.977 local terms energy: -113.067355 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -21.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -688.744320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.744320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.744320 (E_RNA) where: Base-Base interactions energy: -481.431 where: short stacking energy: -201.111 Base-Backbone interact. energy: -0.280 local terms energy: -207.033090 where: bonds (distance) C4'-P energy: -46.031 bonds (distance) P-C4' energy: -39.039 flat angles C4'-P-C4' energy: -39.956 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -57.327 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: 357 Temperature: 0.950000 Total energy: -686.789648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.789648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.789648 (E_RNA) where: Base-Base interactions energy: -469.579 where: short stacking energy: -206.705 Base-Backbone interact. energy: -0.020 local terms energy: -217.190242 where: bonds (distance) C4'-P energy: -40.418 bonds (distance) P-C4' energy: -44.330 flat angles C4'-P-C4' energy: -42.372 flat angles P-C4'-P energy: -33.363 tors. eta vs tors. theta energy: -56.707 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: 3, replica: 7 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -660.624179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.624179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.624179 (E_RNA) where: Base-Base interactions energy: -465.177 where: short stacking energy: -192.819 Base-Backbone interact. energy: 1.192 local terms energy: -196.639493 where: bonds (distance) C4'-P energy: -34.790 bonds (distance) P-C4' energy: -38.149 flat angles C4'-P-C4' energy: -36.968 flat angles P-C4'-P energy: -32.417 tors. eta vs tors. theta energy: -54.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -640.524341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.524341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.524341 (E_RNA) where: Base-Base interactions energy: -456.188 where: short stacking energy: -179.685 Base-Backbone interact. energy: 0.063 local terms energy: -184.399766 where: bonds (distance) C4'-P energy: -37.451 bonds (distance) P-C4' energy: -34.360 flat angles C4'-P-C4' energy: -36.019 flat angles P-C4'-P energy: -32.413 tors. eta vs tors. theta energy: -44.155 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: 5, replica: 10 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -612.960955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.960955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.960955 (E_RNA) where: Base-Base interactions energy: -433.707 where: short stacking energy: -186.890 Base-Backbone interact. energy: -1.043 local terms energy: -178.210675 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -41.158 flat angles C4'-P-C4' energy: -38.961 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -45.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -606.578429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.578429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.578429 (E_RNA) where: Base-Base interactions energy: -421.629 where: short stacking energy: -163.451 Base-Backbone interact. energy: -1.219 local terms energy: -183.729764 where: bonds (distance) C4'-P energy: -37.244 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -43.974 flat angles P-C4'-P energy: -27.827 tors. eta vs tors. theta energy: -44.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -504.499244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.499244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.499244 (E_RNA) where: Base-Base interactions energy: -339.119 where: short stacking energy: -153.817 Base-Backbone interact. energy: 1.141 local terms energy: -166.521264 where: bonds (distance) C4'-P energy: -34.140 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -46.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -469.030582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.030582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.030582 (E_RNA) where: Base-Base interactions energy: -308.959 where: short stacking energy: -149.361 Base-Backbone interact. energy: -0.204 local terms energy: -159.867274 where: bonds (distance) C4'-P energy: -37.307 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -36.019 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -42.167 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: 5 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -398.826846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.826846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.826846 (E_RNA) where: Base-Base interactions energy: -258.447 where: short stacking energy: -118.983 Base-Backbone interact. energy: 0.835 local terms energy: -141.215568 where: bonds (distance) C4'-P energy: -36.686 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -38.423 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -21.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -379.384104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.384104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.384104 (E_RNA) where: Base-Base interactions energy: -242.946 where: short stacking energy: -105.726 Base-Backbone interact. energy: -0.448 local terms energy: -135.990135 where: bonds (distance) C4'-P energy: -32.220 bonds (distance) P-C4' energy: -35.384 flat angles C4'-P-C4' energy: -35.152 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -16.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -682.999267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.999267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.999267 (E_RNA) where: Base-Base interactions energy: -465.342 where: short stacking energy: -208.398 Base-Backbone interact. energy: -1.597 local terms energy: -216.060248 where: bonds (distance) C4'-P energy: -41.383 bonds (distance) P-C4' energy: -39.881 flat angles C4'-P-C4' energy: -39.111 flat angles P-C4'-P energy: -31.680 tors. eta vs tors. theta energy: -64.006 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: 8 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -686.503714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.503714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.503714 (E_RNA) where: Base-Base interactions energy: -472.367 where: short stacking energy: -195.224 Base-Backbone interact. energy: -0.523 local terms energy: -213.613931 where: bonds (distance) C4'-P energy: -36.930 bonds (distance) P-C4' energy: -40.575 flat angles C4'-P-C4' energy: -44.379 flat angles P-C4'-P energy: -29.444 tors. eta vs tors. theta energy: -62.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -660.085662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.085662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.085662 (E_RNA) where: Base-Base interactions energy: -462.280 where: short stacking energy: -192.158 Base-Backbone interact. energy: -0.591 local terms energy: -197.214710 where: bonds (distance) C4'-P energy: -36.676 bonds (distance) P-C4' energy: -35.355 flat angles C4'-P-C4' energy: -42.375 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -58.941 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: 7 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -631.390947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.390947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.390947 (E_RNA) where: Base-Base interactions energy: -428.653 where: short stacking energy: -184.906 Base-Backbone interact. energy: -0.310 local terms energy: -202.427738 where: bonds (distance) C4'-P energy: -35.816 bonds (distance) P-C4' energy: -44.949 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -30.111 tors. eta vs tors. theta energy: -58.001 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: 6 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -635.072122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.072122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.072122 (E_RNA) where: Base-Base interactions energy: -444.883 where: short stacking energy: -190.255 Base-Backbone interact. energy: -0.783 local terms energy: -189.405950 where: bonds (distance) C4'-P energy: -33.534 bonds (distance) P-C4' energy: -34.000 flat angles C4'-P-C4' energy: -42.169 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -52.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -614.868581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.868581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.868581 (E_RNA) where: Base-Base interactions energy: -424.902 where: short stacking energy: -174.346 Base-Backbone interact. energy: -2.669 local terms energy: -187.298121 where: bonds (distance) C4'-P energy: -32.680 bonds (distance) P-C4' energy: -38.005 flat angles C4'-P-C4' energy: -37.954 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -52.320 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: 7, replica: 2 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -479.491097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.491097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.491097 (E_RNA) where: Base-Base interactions energy: -305.959 where: short stacking energy: -145.727 Base-Backbone interact. energy: -0.036 local terms energy: -173.495825 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -43.306 flat angles C4'-P-C4' energy: -36.396 flat angles P-C4'-P energy: -28.741 tors. eta vs tors. theta energy: -40.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -514.748989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.748989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.748989 (E_RNA) where: Base-Base interactions energy: -343.978 where: short stacking energy: -160.254 Base-Backbone interact. energy: 2.709 local terms energy: -173.479775 where: bonds (distance) C4'-P energy: -37.530 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -42.012 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -41.384 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: 9, replica: 4 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -361.644413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.644413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.644413 (E_RNA) where: Base-Base interactions energy: -237.857 where: short stacking energy: -106.407 Base-Backbone interact. energy: -0.851 local terms energy: -122.935808 where: bonds (distance) C4'-P energy: -33.165 bonds (distance) P-C4' energy: -14.118 flat angles C4'-P-C4' energy: -35.526 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -22.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -380.975215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.975215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.975215 (E_RNA) where: Base-Base interactions energy: -236.020 where: short stacking energy: -104.969 Base-Backbone interact. energy: -0.061 local terms energy: -144.894428 where: bonds (distance) C4'-P energy: -36.706 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -27.943 tors. eta vs tors. theta energy: -19.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -675.675172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.675172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.675172 (E_RNA) where: Base-Base interactions energy: -462.986 where: short stacking energy: -193.284 Base-Backbone interact. energy: -0.023 local terms energy: -212.666023 where: bonds (distance) C4'-P energy: -46.354 bonds (distance) P-C4' energy: -38.190 flat angles C4'-P-C4' energy: -42.325 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -61.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -686.124273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.124273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.124273 (E_RNA) where: Base-Base interactions energy: -485.387 where: short stacking energy: -206.291 Base-Backbone interact. energy: -1.084 local terms energy: -199.653513 where: bonds (distance) C4'-P energy: -38.314 bonds (distance) P-C4' energy: -41.094 flat angles C4'-P-C4' energy: -41.898 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -57.261 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: 3, replica: 9 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -645.132457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.132457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.132457 (E_RNA) where: Base-Base interactions energy: -452.474 where: short stacking energy: -184.602 Base-Backbone interact. energy: -0.068 local terms energy: -192.590207 where: bonds (distance) C4'-P energy: -34.498 bonds (distance) P-C4' energy: -40.449 flat angles C4'-P-C4' energy: -41.980 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -49.384 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: 6 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -627.818613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.818613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.818613 (E_RNA) where: Base-Base interactions energy: -434.106 where: short stacking energy: -175.539 Base-Backbone interact. energy: -1.283 local terms energy: -192.428855 where: bonds (distance) C4'-P energy: -38.963 bonds (distance) P-C4' energy: -38.663 flat angles C4'-P-C4' energy: -46.202 flat angles P-C4'-P energy: -28.314 tors. eta vs tors. theta energy: -40.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -652.207309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.207309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.207309 (E_RNA) where: Base-Base interactions energy: -459.253 where: short stacking energy: -198.622 Base-Backbone interact. energy: -0.160 local terms energy: -192.794286 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -34.680 flat angles C4'-P-C4' energy: -46.009 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -59.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -607.961390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.961390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.961390 (E_RNA) where: Base-Base interactions energy: -428.058 where: short stacking energy: -174.384 Base-Backbone interact. energy: -2.188 local terms energy: -177.715370 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -45.751 flat angles C4'-P-C4' energy: -35.890 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -45.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -532.128992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.128992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.128992 (E_RNA) where: Base-Base interactions energy: -365.349 where: short stacking energy: -161.836 Base-Backbone interact. energy: -0.270 local terms energy: -166.509955 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -32.782 flat angles C4'-P-C4' energy: -40.831 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -51.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -485.370880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.370880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.370880 (E_RNA) where: Base-Base interactions energy: -321.072 where: short stacking energy: -140.512 Base-Backbone interact. energy: -0.340 local terms energy: -163.958210 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -35.353 flat angles C4'-P-C4' energy: -38.865 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -34.343 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: 4 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -407.470481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.470481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.470481 (E_RNA) where: Base-Base interactions energy: -255.988 where: short stacking energy: -114.247 Base-Backbone interact. energy: -2.909 local terms energy: -148.573175 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -41.164 flat angles C4'-P-C4' energy: -38.099 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -17.371 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: 5 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -392.904447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.904447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.904447 (E_RNA) where: Base-Base interactions energy: -262.498 where: short stacking energy: -105.154 Base-Backbone interact. energy: -0.871 local terms energy: -129.535466 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -20.735 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: 8 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -712.003313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.003313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.003313 (E_RNA) where: Base-Base interactions energy: -500.197 where: short stacking energy: -204.787 Base-Backbone interact. energy: -1.188 local terms energy: -210.618110 where: bonds (distance) C4'-P energy: -31.926 bonds (distance) P-C4' energy: -41.220 flat angles C4'-P-C4' energy: -45.763 flat angles P-C4'-P energy: -33.044 tors. eta vs tors. theta energy: -58.665 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: 360 Temperature: 0.950000 Total energy: -665.759524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.759524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.759524 (E_RNA) where: Base-Base interactions energy: -462.595 where: short stacking energy: -193.201 Base-Backbone interact. energy: -0.036 local terms energy: -203.128277 where: bonds (distance) C4'-P energy: -31.883 bonds (distance) P-C4' energy: -37.334 flat angles C4'-P-C4' energy: -43.399 flat angles P-C4'-P energy: -33.609 tors. eta vs tors. theta energy: -56.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -663.862702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.862702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.862702 (E_RNA) where: Base-Base interactions energy: -466.674 where: short stacking energy: -188.186 Base-Backbone interact. energy: 0.166 local terms energy: -197.354146 where: bonds (distance) C4'-P energy: -39.098 bonds (distance) P-C4' energy: -34.416 flat angles C4'-P-C4' energy: -43.630 flat angles P-C4'-P energy: -30.012 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: 4, replica: 6 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -626.631572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.631572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.631572 (E_RNA) where: Base-Base interactions energy: -431.391 where: short stacking energy: -186.861 Base-Backbone interact. energy: 0.664 local terms energy: -195.903977 where: bonds (distance) C4'-P energy: -36.613 bonds (distance) P-C4' energy: -35.130 flat angles C4'-P-C4' energy: -41.913 flat angles P-C4'-P energy: -32.530 tors. eta vs tors. theta energy: -49.717 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: 5, replica: 10 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -618.566099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.566099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.566099 (E_RNA) where: Base-Base interactions energy: -424.432 where: short stacking energy: -174.323 Base-Backbone interact. energy: -0.105 local terms energy: -194.029843 where: bonds (distance) C4'-P energy: -31.160 bonds (distance) P-C4' energy: -40.208 flat angles C4'-P-C4' energy: -42.200 flat angles P-C4'-P energy: -28.713 tors. eta vs tors. theta energy: -51.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -606.133820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.133820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.133820 (E_RNA) where: Base-Base interactions energy: -407.464 where: short stacking energy: -175.716 Base-Backbone interact. energy: -0.081 local terms energy: -198.588847 where: bonds (distance) C4'-P energy: -36.937 bonds (distance) P-C4' energy: -37.477 flat angles C4'-P-C4' energy: -45.142 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -52.450 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: 2 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -523.532434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.532434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.532434 (E_RNA) where: Base-Base interactions energy: -363.789 where: short stacking energy: -150.546 Base-Backbone interact. energy: -0.353 local terms energy: -159.390257 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -32.212 flat angles C4'-P-C4' energy: -41.353 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -39.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -534.902850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.902850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.902850 (E_RNA) where: Base-Base interactions energy: -376.627 where: short stacking energy: -160.531 Base-Backbone interact. energy: -0.525 local terms energy: -157.750230 where: bonds (distance) C4'-P energy: -28.771 bonds (distance) P-C4' energy: -31.286 flat angles C4'-P-C4' energy: -38.603 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -38.610 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: 5 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -434.824470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.824470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.824470 (E_RNA) where: Base-Base interactions energy: -271.504 where: short stacking energy: -130.022 Base-Backbone interact. energy: -1.312 local terms energy: -162.008466 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -35.024 flat angles C4'-P-C4' energy: -35.357 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -37.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -388.756890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.756890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.756890 (E_RNA) where: Base-Base interactions energy: -242.638 where: short stacking energy: -116.115 Base-Backbone interact. energy: -1.033 local terms energy: -145.086294 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -36.868 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -28.998 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: 8 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -702.826179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.826179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.826179 (E_RNA) where: Base-Base interactions energy: -488.978 where: short stacking energy: -198.409 Base-Backbone interact. energy: 1.246 local terms energy: -215.093608 where: bonds (distance) C4'-P energy: -38.905 bonds (distance) P-C4' energy: -39.296 flat angles C4'-P-C4' energy: -49.798 flat angles P-C4'-P energy: -27.520 tors. eta vs tors. theta energy: -59.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -666.187957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.187957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.187957 (E_RNA) where: Base-Base interactions energy: -461.415 where: short stacking energy: -196.073 Base-Backbone interact. energy: -1.152 local terms energy: -203.620841 where: bonds (distance) C4'-P energy: -41.765 bonds (distance) P-C4' energy: -33.933 flat angles C4'-P-C4' energy: -43.547 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -58.935 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: 9 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -667.504108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.504108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.504108 (E_RNA) where: Base-Base interactions energy: -469.026 where: short stacking energy: -184.488 Base-Backbone interact. energy: -0.808 local terms energy: -197.670539 where: bonds (distance) C4'-P energy: -38.355 bonds (distance) P-C4' energy: -41.961 flat angles C4'-P-C4' energy: -41.600 flat angles P-C4'-P energy: -30.370 tors. eta vs tors. theta energy: -45.385 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: 6 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -632.244842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.244842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.244842 (E_RNA) where: Base-Base interactions energy: -440.958 where: short stacking energy: -185.906 Base-Backbone interact. energy: 1.156 local terms energy: -192.443283 where: bonds (distance) C4'-P energy: -29.457 bonds (distance) P-C4' energy: -40.510 flat angles C4'-P-C4' energy: -40.577 flat angles P-C4'-P energy: -31.730 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -626.072569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.072569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.072569 (E_RNA) where: Base-Base interactions energy: -432.688 where: short stacking energy: -173.869 Base-Backbone interact. energy: -1.176 local terms energy: -192.208583 where: bonds (distance) C4'-P energy: -34.935 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -47.634 flat angles P-C4'-P energy: -30.927 tors. eta vs tors. theta energy: -47.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -588.946794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.946794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.946794 (E_RNA) where: Base-Base interactions energy: -407.806 where: short stacking energy: -165.124 Base-Backbone interact. energy: -2.365 local terms energy: -178.776677 where: bonds (distance) C4'-P energy: -31.541 bonds (distance) P-C4' energy: -35.922 flat angles C4'-P-C4' energy: -38.571 flat angles P-C4'-P energy: -27.743 tors. eta vs tors. theta energy: -45.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -522.891702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.891702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.891702 (E_RNA) where: Base-Base interactions energy: -341.334 where: short stacking energy: -152.179 Base-Backbone interact. energy: -0.379 local terms energy: -181.179415 where: bonds (distance) C4'-P energy: -36.803 bonds (distance) P-C4' energy: -35.514 flat angles C4'-P-C4' energy: -38.126 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -45.216 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: 1 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -499.853503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.853503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.853503 (E_RNA) where: Base-Base interactions energy: -339.280 where: short stacking energy: -147.586 Base-Backbone interact. energy: -1.463 local terms energy: -159.110279 where: bonds (distance) C4'-P energy: -34.997 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -27.577 tors. eta vs tors. theta energy: -37.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -402.034999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.034999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.034999 (E_RNA) where: Base-Base interactions energy: -268.546 where: short stacking energy: -115.328 Base-Backbone interact. energy: -0.054 local terms energy: -133.434884 where: bonds (distance) C4'-P energy: -29.624 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -24.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -362.736196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.736196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.736196 (E_RNA) where: Base-Base interactions energy: -235.550 where: short stacking energy: -114.454 Base-Backbone interact. energy: 0.358 local terms energy: -127.543389 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -23.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -701.235801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.235801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.235801 (E_RNA) where: Base-Base interactions energy: -481.401 where: short stacking energy: -211.698 Base-Backbone interact. energy: -0.656 local terms energy: -219.178759 where: bonds (distance) C4'-P energy: -44.347 bonds (distance) P-C4' energy: -37.706 flat angles C4'-P-C4' energy: -45.154 flat angles P-C4'-P energy: -32.338 tors. eta vs tors. theta energy: -59.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -671.280246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.280246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.280246 (E_RNA) where: Base-Base interactions energy: -458.544 where: short stacking energy: -190.793 Base-Backbone interact. energy: -0.385 local terms energy: -212.350745 where: bonds (distance) C4'-P energy: -36.228 bonds (distance) P-C4' energy: -38.037 flat angles C4'-P-C4' energy: -47.156 flat angles P-C4'-P energy: -31.317 tors. eta vs tors. theta energy: -59.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -630.983134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.983134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.983134 (E_RNA) where: Base-Base interactions energy: -444.527 where: short stacking energy: -184.552 Base-Backbone interact. energy: -1.232 local terms energy: -185.224180 where: bonds (distance) C4'-P energy: -36.315 bonds (distance) P-C4' energy: -42.647 flat angles C4'-P-C4' energy: -38.290 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -49.489 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: 9 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -644.853710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.853710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.853710 (E_RNA) where: Base-Base interactions energy: -450.912 where: short stacking energy: -180.211 Base-Backbone interact. energy: -0.493 local terms energy: -193.449016 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -43.093 flat angles C4'-P-C4' energy: -44.822 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -52.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -627.453629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.453629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.453629 (E_RNA) where: Base-Base interactions energy: -454.690 where: short stacking energy: -186.547 Base-Backbone interact. energy: 0.058 local terms energy: -172.821192 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -36.096 flat angles C4'-P-C4' energy: -38.102 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -46.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -602.222411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.222411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.222411 (E_RNA) where: Base-Base interactions energy: -421.790 where: short stacking energy: -165.341 Base-Backbone interact. energy: -0.375 local terms energy: -180.057153 where: bonds (distance) C4'-P energy: -30.141 bonds (distance) P-C4' energy: -35.743 flat angles C4'-P-C4' energy: -40.414 flat angles P-C4'-P energy: -30.226 tors. eta vs tors. theta energy: -43.533 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: 362 Temperature: 1.200000 Total energy: -555.872263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.872263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.872263 (E_RNA) where: Base-Base interactions energy: -366.782 where: short stacking energy: -157.313 Base-Backbone interact. energy: 0.277 local terms energy: -189.367065 where: bonds (distance) C4'-P energy: -36.452 bonds (distance) P-C4' energy: -34.055 flat angles C4'-P-C4' energy: -44.112 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -52.274 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: 1 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -479.431827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.431827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.431827 (E_RNA) where: Base-Base interactions energy: -331.609 where: short stacking energy: -145.526 Base-Backbone interact. energy: -0.609 local terms energy: -147.214321 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -35.562 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -35.806 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: 9, replica: 4 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -406.057813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.057813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.057813 (E_RNA) where: Base-Base interactions energy: -262.642 where: short stacking energy: -107.019 Base-Backbone interact. energy: -0.121 local terms energy: -143.294217 where: bonds (distance) C4'-P energy: -31.865 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -36.227 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -21.685 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: 10, replica: 5 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -408.076393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.076393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.076393 (E_RNA) where: Base-Base interactions energy: -256.671 where: short stacking energy: -98.343 Base-Backbone interact. energy: -1.051 local terms energy: -150.354241 where: bonds (distance) C4'-P energy: -36.828 bonds (distance) P-C4' energy: -34.432 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -21.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -688.335209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.335209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.335209 (E_RNA) where: Base-Base interactions energy: -484.012 where: short stacking energy: -209.844 Base-Backbone interact. energy: -0.860 local terms energy: -203.463653 where: bonds (distance) C4'-P energy: -39.852 bonds (distance) P-C4' energy: -40.074 flat angles C4'-P-C4' energy: -40.914 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -58.226 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: 363 Temperature: 0.950000 Total energy: -665.986216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.986216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.986216 (E_RNA) where: Base-Base interactions energy: -456.860 where: short stacking energy: -193.338 Base-Backbone interact. energy: -0.500 local terms energy: -208.626200 where: bonds (distance) C4'-P energy: -32.471 bonds (distance) P-C4' energy: -47.047 flat angles C4'-P-C4' energy: -42.610 flat angles P-C4'-P energy: -29.645 tors. eta vs tors. theta energy: -56.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -635.946040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.946040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.946040 (E_RNA) where: Base-Base interactions energy: -429.294 where: short stacking energy: -179.321 Base-Backbone interact. energy: -0.428 local terms energy: -206.224139 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -44.038 flat angles C4'-P-C4' energy: -42.760 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -54.963 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: 10 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -641.437568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.437568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.437568 (E_RNA) where: Base-Base interactions energy: -442.847 where: short stacking energy: -177.249 Base-Backbone interact. energy: -0.462 local terms energy: -198.128625 where: bonds (distance) C4'-P energy: -41.007 bonds (distance) P-C4' energy: -38.878 flat angles C4'-P-C4' energy: -37.078 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -56.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -634.195932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.195932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.195932 (E_RNA) where: Base-Base interactions energy: -441.366 where: short stacking energy: -173.040 Base-Backbone interact. energy: -2.098 local terms energy: -190.732381 where: bonds (distance) C4'-P energy: -34.993 bonds (distance) P-C4' energy: -39.174 flat angles C4'-P-C4' energy: -38.922 flat angles P-C4'-P energy: -30.658 tors. eta vs tors. theta energy: -46.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -581.684607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.684607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.684607 (E_RNA) where: Base-Base interactions energy: -405.687 where: short stacking energy: -177.263 Base-Backbone interact. energy: -0.224 local terms energy: -175.773912 where: bonds (distance) C4'-P energy: -32.779 bonds (distance) P-C4' energy: -33.538 flat angles C4'-P-C4' energy: -35.750 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -49.071 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: 2 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -568.372618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.372618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.372618 (E_RNA) where: Base-Base interactions energy: -375.912 where: short stacking energy: -165.158 Base-Backbone interact. energy: -0.817 local terms energy: -191.643479 where: bonds (distance) C4'-P energy: -33.713 bonds (distance) P-C4' energy: -36.915 flat angles C4'-P-C4' energy: -38.699 flat angles P-C4'-P energy: -33.869 tors. eta vs tors. theta energy: -48.447 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: 1 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -515.529860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.529860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.529860 (E_RNA) where: Base-Base interactions energy: -370.260 where: short stacking energy: -151.440 Base-Backbone interact. energy: -0.382 local terms energy: -144.888086 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -35.672 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: 4 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -373.432585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.432585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.432585 (E_RNA) where: Base-Base interactions energy: -225.899 where: short stacking energy: -102.588 Base-Backbone interact. energy: -1.215 local terms energy: -146.317971 where: bonds (distance) C4'-P energy: -34.545 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -35.456 flat angles P-C4'-P energy: -29.232 tors. eta vs tors. theta energy: -15.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -397.837588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.837588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.837588 (E_RNA) where: Base-Base interactions energy: -261.107 where: short stacking energy: -116.891 Base-Backbone interact. energy: -1.214 local terms energy: -135.516822 where: bonds (distance) C4'-P energy: -30.760 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -22.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -683.994211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.994211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.994211 (E_RNA) where: Base-Base interactions energy: -486.496 where: short stacking energy: -198.570 Base-Backbone interact. energy: -0.254 local terms energy: -197.243508 where: bonds (distance) C4'-P energy: -40.062 bonds (distance) P-C4' energy: -35.822 flat angles C4'-P-C4' energy: -46.944 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -47.978 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: 3 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -666.831316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.831316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.831316 (E_RNA) where: Base-Base interactions energy: -460.878 where: short stacking energy: -202.913 Base-Backbone interact. energy: -0.404 local terms energy: -205.549189 where: bonds (distance) C4'-P energy: -41.093 bonds (distance) P-C4' energy: -40.248 flat angles C4'-P-C4' energy: -42.950 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -56.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -660.463406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.463406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.463406 (E_RNA) where: Base-Base interactions energy: -461.836 where: short stacking energy: -201.408 Base-Backbone interact. energy: -0.433 local terms energy: -198.194287 where: bonds (distance) C4'-P energy: -40.975 bonds (distance) P-C4' energy: -34.668 flat angles C4'-P-C4' energy: -40.783 flat angles P-C4'-P energy: -28.129 tors. eta vs tors. theta energy: -53.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -633.645914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.645914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.645914 (E_RNA) where: Base-Base interactions energy: -438.090 where: short stacking energy: -192.215 Base-Backbone interact. energy: -1.088 local terms energy: -194.468227 where: bonds (distance) C4'-P energy: -40.155 bonds (distance) P-C4' energy: -39.549 flat angles C4'-P-C4' energy: -37.457 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -638.253674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.253674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.253674 (E_RNA) where: Base-Base interactions energy: -455.320 where: short stacking energy: -187.929 Base-Backbone interact. energy: -0.358 local terms energy: -182.575432 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -44.704 flat angles C4'-P-C4' energy: -35.980 flat angles P-C4'-P energy: -30.279 tors. eta vs tors. theta energy: -49.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -599.879292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.879292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.879292 (E_RNA) where: Base-Base interactions energy: -425.905 where: short stacking energy: -168.169 Base-Backbone interact. energy: 0.693 local terms energy: -174.667495 where: bonds (distance) C4'-P energy: -40.136 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -48.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -572.682618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.682618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.682618 (E_RNA) where: Base-Base interactions energy: -401.334 where: short stacking energy: -180.004 Base-Backbone interact. energy: -0.521 local terms energy: -170.828412 where: bonds (distance) C4'-P energy: -32.805 bonds (distance) P-C4' energy: -34.320 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -54.804 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: 1 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -496.425203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.425203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.425203 (E_RNA) where: Base-Base interactions energy: -333.855 where: short stacking energy: -152.461 Base-Backbone interact. energy: -0.239 local terms energy: -162.331245 where: bonds (distance) C4'-P energy: -36.597 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -37.319 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -39.539 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: 5 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -406.465629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.465629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.465629 (E_RNA) where: Base-Base interactions energy: -265.776 where: short stacking energy: -129.120 Base-Backbone interact. energy: 1.034 local terms energy: -141.722955 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -33.916 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -31.330 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: 4 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -319.286168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.286168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.286168 (E_RNA) where: Base-Base interactions energy: -208.198 where: short stacking energy: -86.683 Base-Backbone interact. energy: 0.522 local terms energy: -111.610007 where: bonds (distance) C4'-P energy: -34.527 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -6.685 tors. eta vs tors. theta energy: -12.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -704.709543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.709543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.709543 (E_RNA) where: Base-Base interactions energy: -508.117 where: short stacking energy: -204.979 Base-Backbone interact. energy: -1.329 local terms energy: -195.263418 where: bonds (distance) C4'-P energy: -37.332 bonds (distance) P-C4' energy: -36.657 flat angles C4'-P-C4' energy: -41.711 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -54.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -681.056866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.056866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.056866 (E_RNA) where: Base-Base interactions energy: -473.623 where: short stacking energy: -197.664 Base-Backbone interact. energy: 0.726 local terms energy: -208.159817 where: bonds (distance) C4'-P energy: -41.816 bonds (distance) P-C4' energy: -34.054 flat angles C4'-P-C4' energy: -44.984 flat angles P-C4'-P energy: -28.616 tors. eta vs tors. theta energy: -58.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -655.058342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.058342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.058342 (E_RNA) where: Base-Base interactions energy: -470.418 where: short stacking energy: -182.567 Base-Backbone interact. energy: -0.600 local terms energy: -184.040845 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -40.158 flat angles C4'-P-C4' energy: -36.371 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -54.250 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: 4, replica: 9 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -657.496123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.496123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.496123 (E_RNA) where: Base-Base interactions energy: -461.084 where: short stacking energy: -180.825 Base-Backbone interact. energy: 0.649 local terms energy: -197.061155 where: bonds (distance) C4'-P energy: -32.543 bonds (distance) P-C4' energy: -37.345 flat angles C4'-P-C4' energy: -42.735 flat angles P-C4'-P energy: -31.437 tors. eta vs tors. theta energy: -53.001 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: 6 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -622.012409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.012409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.012409 (E_RNA) where: Base-Base interactions energy: -443.796 where: short stacking energy: -174.553 Base-Backbone interact. energy: 0.616 local terms energy: -178.831565 where: bonds (distance) C4'-P energy: -36.923 bonds (distance) P-C4' energy: -40.179 flat angles C4'-P-C4' energy: -36.282 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -42.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -611.577890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.577890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.577890 (E_RNA) where: Base-Base interactions energy: -442.019 where: short stacking energy: -170.811 Base-Backbone interact. energy: -1.363 local terms energy: -168.195159 where: bonds (distance) C4'-P energy: -32.316 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -43.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -519.841112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.841112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.841112 (E_RNA) where: Base-Base interactions energy: -346.737 where: short stacking energy: -151.933 Base-Backbone interact. energy: 1.443 local terms energy: -174.547452 where: bonds (distance) C4'-P energy: -31.546 bonds (distance) P-C4' energy: -38.797 flat angles C4'-P-C4' energy: -35.296 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: -42.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -476.556934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.556934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.556934 (E_RNA) where: Base-Base interactions energy: -312.484 where: short stacking energy: -128.694 Base-Backbone interact. energy: -0.366 local terms energy: -163.706993 where: bonds (distance) C4'-P energy: -39.379 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -38.677 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -30.641 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: 365 Temperature: 1.300000 Total energy: -399.571099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.571099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.571099 (E_RNA) where: Base-Base interactions energy: -265.382 where: short stacking energy: -114.770 Base-Backbone interact. energy: -0.745 local terms energy: -133.443412 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -41.669 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -9.119 tors. eta vs tors. theta energy: -20.632 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: 4 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -321.157836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.157836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.157836 (E_RNA) where: Base-Base interactions energy: -197.380 where: short stacking energy: -89.504 Base-Backbone interact. energy: -0.066 local terms energy: -123.711881 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -37.909 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -7.586 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: 8 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -711.381990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.381990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.381990 (E_RNA) where: Base-Base interactions energy: -493.739 where: short stacking energy: -199.856 Base-Backbone interact. energy: -0.561 local terms energy: -217.082519 where: bonds (distance) C4'-P energy: -38.440 bonds (distance) P-C4' energy: -44.514 flat angles C4'-P-C4' energy: -41.338 flat angles P-C4'-P energy: -33.177 tors. eta vs tors. theta energy: -59.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -657.251834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.251834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.251834 (E_RNA) where: Base-Base interactions energy: -444.138 where: short stacking energy: -190.901 Base-Backbone interact. energy: -0.782 local terms energy: -212.331361 where: bonds (distance) C4'-P energy: -38.707 bonds (distance) P-C4' energy: -38.109 flat angles C4'-P-C4' energy: -42.109 flat angles P-C4'-P energy: -31.207 tors. eta vs tors. theta energy: -62.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -687.407331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.407331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.407331 (E_RNA) where: Base-Base interactions energy: -479.661 where: short stacking energy: -197.641 Base-Backbone interact. energy: -0.922 local terms energy: -206.824519 where: bonds (distance) C4'-P energy: -38.976 bonds (distance) P-C4' energy: -38.250 flat angles C4'-P-C4' energy: -43.953 flat angles P-C4'-P energy: -30.143 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: 4, replica: 3 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -636.946116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.946116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.946116 (E_RNA) where: Base-Base interactions energy: -445.856 where: short stacking energy: -180.056 Base-Backbone interact. energy: 0.877 local terms energy: -191.967273 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -40.188 flat angles C4'-P-C4' energy: -46.397 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -49.874 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: 5, replica: 6 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -622.025847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.025847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.025847 (E_RNA) where: Base-Base interactions energy: -446.247 where: short stacking energy: -192.434 Base-Backbone interact. energy: 7.121 local terms energy: -182.899446 where: bonds (distance) C4'-P energy: -30.994 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -42.334 flat angles P-C4'-P energy: -30.716 tors. eta vs tors. theta energy: -47.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -609.615687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.615687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.615687 (E_RNA) where: Base-Base interactions energy: -432.168 where: short stacking energy: -178.660 Base-Backbone interact. energy: 0.506 local terms energy: -177.953498 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -35.119 flat angles C4'-P-C4' energy: -44.913 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -46.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -532.796124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.796124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.796124 (E_RNA) where: Base-Base interactions energy: -349.849 where: short stacking energy: -171.583 Base-Backbone interact. energy: -0.206 local terms energy: -182.741360 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -39.566 flat angles C4'-P-C4' energy: -40.207 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -485.839475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.839475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.839475 (E_RNA) where: Base-Base interactions energy: -317.221 where: short stacking energy: -135.384 Base-Backbone interact. energy: -0.560 local terms energy: -168.058341 where: bonds (distance) C4'-P energy: -35.558 bonds (distance) P-C4' energy: -39.557 flat angles C4'-P-C4' energy: -36.162 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -34.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -372.429516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.429516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.429516 (E_RNA) where: Base-Base interactions energy: -234.934 where: short stacking energy: -113.630 Base-Backbone interact. energy: -0.495 local terms energy: -137.000650 where: bonds (distance) C4'-P energy: -37.691 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -35.063 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -21.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -397.673218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.673218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.673218 (E_RNA) where: Base-Base interactions energy: -261.760 where: short stacking energy: -115.600 Base-Backbone interact. energy: -0.147 local terms energy: -135.766896 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -36.382 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -21.382 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: 1, replica: 8 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -697.755564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.755564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.755564 (E_RNA) where: Base-Base interactions energy: -483.769 where: short stacking energy: -197.944 Base-Backbone interact. energy: -0.115 local terms energy: -213.871573 where: bonds (distance) C4'-P energy: -39.059 bonds (distance) P-C4' energy: -35.690 flat angles C4'-P-C4' energy: -47.843 flat angles P-C4'-P energy: -33.556 tors. eta vs tors. theta energy: -57.723 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: 9 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -677.492799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.492799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.492799 (E_RNA) where: Base-Base interactions energy: -480.201 where: short stacking energy: -204.725 Base-Backbone interact. energy: -0.379 local terms energy: -196.913461 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -42.086 flat angles C4'-P-C4' energy: -42.586 flat angles P-C4'-P energy: -29.913 tors. eta vs tors. theta energy: -55.207 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: 367 Temperature: 1.000000 Total energy: -670.405732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.405732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.405732 (E_RNA) where: Base-Base interactions energy: -468.073 where: short stacking energy: -212.030 Base-Backbone interact. energy: 0.069 local terms energy: -202.401442 where: bonds (distance) C4'-P energy: -39.225 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -43.433 flat angles P-C4'-P energy: -34.407 tors. eta vs tors. theta energy: -57.520 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: 6 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -649.838318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.838318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.838318 (E_RNA) where: Base-Base interactions energy: -449.504 where: short stacking energy: -192.576 Base-Backbone interact. energy: -1.249 local terms energy: -199.084640 where: bonds (distance) C4'-P energy: -39.367 bonds (distance) P-C4' energy: -36.445 flat angles C4'-P-C4' energy: -42.016 flat angles P-C4'-P energy: -27.923 tors. eta vs tors. theta energy: -53.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -623.695857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.695857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.695857 (E_RNA) where: Base-Base interactions energy: -439.257 where: short stacking energy: -170.884 Base-Backbone interact. energy: -0.881 local terms energy: -183.557864 where: bonds (distance) C4'-P energy: -39.336 bonds (distance) P-C4' energy: -38.771 flat angles C4'-P-C4' energy: -35.980 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -48.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -576.612985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.612985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.612985 (E_RNA) where: Base-Base interactions energy: -393.298 where: short stacking energy: -155.536 Base-Backbone interact. energy: 1.330 local terms energy: -184.645507 where: bonds (distance) C4'-P energy: -31.848 bonds (distance) P-C4' energy: -33.540 flat angles C4'-P-C4' energy: -39.957 flat angles P-C4'-P energy: -29.502 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -504.596422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.596422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.596422 (E_RNA) where: Base-Base interactions energy: -327.188 where: short stacking energy: -139.351 Base-Backbone interact. energy: -0.902 local terms energy: -176.506541 where: bonds (distance) C4'-P energy: -33.956 bonds (distance) P-C4' energy: -35.736 flat angles C4'-P-C4' energy: -37.249 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -44.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -467.607852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.607852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.607852 (E_RNA) where: Base-Base interactions energy: -304.393 where: short stacking energy: -118.605 Base-Backbone interact. energy: -0.272 local terms energy: -162.942416 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -42.691 flat angles C4'-P-C4' energy: -38.777 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -30.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -366.465860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.465860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.465860 (E_RNA) where: Base-Base interactions energy: -228.269 where: short stacking energy: -98.221 Base-Backbone interact. energy: 2.284 local terms energy: -140.480551 where: bonds (distance) C4'-P energy: -35.840 bonds (distance) P-C4' energy: -33.629 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -21.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -385.207392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.207392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.207392 (E_RNA) where: Base-Base interactions energy: -258.849 where: short stacking energy: -106.688 Base-Backbone interact. energy: 0.502 local terms energy: -126.860519 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -23.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -691.673345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.673345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.673345 (E_RNA) where: Base-Base interactions energy: -492.109 where: short stacking energy: -198.470 Base-Backbone interact. energy: -1.059 local terms energy: -198.505588 where: bonds (distance) C4'-P energy: -35.858 bonds (distance) P-C4' energy: -38.117 flat angles C4'-P-C4' energy: -43.866 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -56.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -690.970114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.970114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.970114 (E_RNA) where: Base-Base interactions energy: -475.409 where: short stacking energy: -198.682 Base-Backbone interact. energy: -0.398 local terms energy: -215.162686 where: bonds (distance) C4'-P energy: -42.160 bonds (distance) P-C4' energy: -41.486 flat angles C4'-P-C4' energy: -40.885 flat angles P-C4'-P energy: -31.588 tors. eta vs tors. theta energy: -59.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -659.987831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.987831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.987831 (E_RNA) where: Base-Base interactions energy: -459.217 where: short stacking energy: -200.494 Base-Backbone interact. energy: 0.981 local terms energy: -201.752060 where: bonds (distance) C4'-P energy: -36.616 bonds (distance) P-C4' energy: -38.974 flat angles C4'-P-C4' energy: -39.027 flat angles P-C4'-P energy: -30.992 tors. eta vs tors. theta energy: -56.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -652.295662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.295662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.295662 (E_RNA) where: Base-Base interactions energy: -453.111 where: short stacking energy: -194.575 Base-Backbone interact. energy: -0.460 local terms energy: -198.724417 where: bonds (distance) C4'-P energy: -44.874 bonds (distance) P-C4' energy: -38.538 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -56.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -627.907955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.907955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.907955 (E_RNA) where: Base-Base interactions energy: -451.854 where: short stacking energy: -178.002 Base-Backbone interact. energy: -1.968 local terms energy: -174.086593 where: bonds (distance) C4'-P energy: -30.889 bonds (distance) P-C4' energy: -40.335 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -19.530 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: 6, replica: 7 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -587.720036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.720036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.720036 (E_RNA) where: Base-Base interactions energy: -411.168 where: short stacking energy: -164.503 Base-Backbone interact. energy: -1.198 local terms energy: -175.353611 where: bonds (distance) C4'-P energy: -32.432 bonds (distance) P-C4' energy: -38.463 flat angles C4'-P-C4' energy: -39.915 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -44.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -545.710170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.710170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.710170 (E_RNA) where: Base-Base interactions energy: -380.808 where: short stacking energy: -169.615 Base-Backbone interact. energy: -1.090 local terms energy: -163.812904 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -34.807 flat angles C4'-P-C4' energy: -37.042 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -41.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -490.522051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.522051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.522051 (E_RNA) where: Base-Base interactions energy: -330.197 where: short stacking energy: -147.741 Base-Backbone interact. energy: -0.910 local terms energy: -159.415175 where: bonds (distance) C4'-P energy: -32.205 bonds (distance) P-C4' energy: -39.270 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -34.801 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: 368 Temperature: 1.300000 Total energy: -447.469857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.469857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.469857 (E_RNA) where: Base-Base interactions energy: -312.549 where: short stacking energy: -133.846 Base-Backbone interact. energy: 0.617 local terms energy: -135.537071 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -39.297 flat angles C4'-P-C4' energy: -34.744 flat angles P-C4'-P energy: -5.862 tors. eta vs tors. theta energy: -27.682 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: 4 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -358.922331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.922331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.922331 (E_RNA) where: Base-Base interactions energy: -229.875 where: short stacking energy: -102.423 Base-Backbone interact. energy: 0.129 local terms energy: -129.177090 where: bonds (distance) C4'-P energy: -33.888 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -22.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -698.109598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.109598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.109598 (E_RNA) where: Base-Base interactions energy: -486.768 where: short stacking energy: -194.727 Base-Backbone interact. energy: -0.979 local terms energy: -210.361717 where: bonds (distance) C4'-P energy: -41.420 bonds (distance) P-C4' energy: -42.129 flat angles C4'-P-C4' energy: -42.345 flat angles P-C4'-P energy: -27.803 tors. eta vs tors. theta energy: -56.664 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: 2, replica: 10 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -668.411660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.411660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.411660 (E_RNA) where: Base-Base interactions energy: -476.057 where: short stacking energy: -205.016 Base-Backbone interact. energy: -0.493 local terms energy: -191.861968 where: bonds (distance) C4'-P energy: -36.425 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -43.952 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -56.252 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: 3, replica: 8 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -671.026173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.026173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.026173 (E_RNA) where: Base-Base interactions energy: -479.752 where: short stacking energy: -203.067 Base-Backbone interact. energy: -1.426 local terms energy: -189.848101 where: bonds (distance) C4'-P energy: -32.643 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -39.313 flat angles P-C4'-P energy: -30.902 tors. eta vs tors. theta energy: -58.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -637.653546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.653546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.653546 (E_RNA) where: Base-Base interactions energy: -452.961 where: short stacking energy: -184.894 Base-Backbone interact. energy: -0.401 local terms energy: -184.291177 where: bonds (distance) C4'-P energy: -34.274 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -38.182 flat angles P-C4'-P energy: -33.287 tors. eta vs tors. theta energy: -53.552 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: 6 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -628.935858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.935858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.935858 (E_RNA) where: Base-Base interactions energy: -427.751 where: short stacking energy: -176.140 Base-Backbone interact. energy: -0.971 local terms energy: -200.214246 where: bonds (distance) C4'-P energy: -41.220 bonds (distance) P-C4' energy: -38.333 flat angles C4'-P-C4' energy: -43.664 flat angles P-C4'-P energy: -25.567 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: 6, replica: 7 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -613.890088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.890088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.890088 (E_RNA) where: Base-Base interactions energy: -424.947 where: short stacking energy: -178.656 Base-Backbone interact. energy: -0.286 local terms energy: -188.656976 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -39.716 flat angles C4'-P-C4' energy: -38.464 flat angles P-C4'-P energy: -27.615 tors. eta vs tors. theta energy: -56.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -532.867216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.867216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.867216 (E_RNA) where: Base-Base interactions energy: -363.937 where: short stacking energy: -164.361 Base-Backbone interact. energy: -0.212 local terms energy: -168.717545 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -37.224 flat angles C4'-P-C4' energy: -36.072 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -43.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -455.494988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.494988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.494988 (E_RNA) where: Base-Base interactions energy: -301.893 where: short stacking energy: -126.952 Base-Backbone interact. energy: -0.688 local terms energy: -152.914403 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -33.791 flat angles C4'-P-C4' energy: -39.414 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -29.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -438.363596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.363596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.363596 (E_RNA) where: Base-Base interactions energy: -292.404 where: short stacking energy: -134.670 Base-Backbone interact. energy: 0.447 local terms energy: -146.407038 where: bonds (distance) C4'-P energy: -35.532 bonds (distance) P-C4' energy: -32.255 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -27.711 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: 10, replica: 4 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -314.140568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.140568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.140568 (E_RNA) where: Base-Base interactions energy: -197.140 where: short stacking energy: -99.248 Base-Backbone interact. energy: -1.139 local terms energy: -115.861719 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -5.868 tors. eta vs tors. theta energy: -22.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -678.649296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.649296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.649296 (E_RNA) where: Base-Base interactions energy: -466.754 where: short stacking energy: -193.605 Base-Backbone interact. energy: -0.406 local terms energy: -211.488833 where: bonds (distance) C4'-P energy: -42.657 bonds (distance) P-C4' energy: -42.996 flat angles C4'-P-C4' energy: -46.122 flat angles P-C4'-P energy: -28.205 tors. eta vs tors. theta energy: -51.509 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: 9 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -677.541696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.541696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.541696 (E_RNA) where: Base-Base interactions energy: -483.006 where: short stacking energy: -192.149 Base-Backbone interact. energy: 2.663 local terms energy: -197.199118 where: bonds (distance) C4'-P energy: -40.123 bonds (distance) P-C4' energy: -41.529 flat angles C4'-P-C4' energy: -35.341 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -52.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -670.827474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.827474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.827474 (E_RNA) where: Base-Base interactions energy: -472.562 where: short stacking energy: -188.216 Base-Backbone interact. energy: -3.264 local terms energy: -195.001623 where: bonds (distance) C4'-P energy: -42.512 bonds (distance) P-C4' energy: -39.019 flat angles C4'-P-C4' energy: -38.426 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -50.063 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: 370 Temperature: 1.050000 Total energy: -638.970644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.970644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.970644 (E_RNA) where: Base-Base interactions energy: -447.353 where: short stacking energy: -175.685 Base-Backbone interact. energy: -0.494 local terms energy: -191.123758 where: bonds (distance) C4'-P energy: -40.152 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -45.308 flat angles P-C4'-P energy: -30.039 tors. eta vs tors. theta energy: -46.098 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: 6 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -655.832622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.832622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.832622 (E_RNA) where: Base-Base interactions energy: -460.531 where: short stacking energy: -196.896 Base-Backbone interact. energy: -0.659 local terms energy: -194.642539 where: bonds (distance) C4'-P energy: -32.249 bonds (distance) P-C4' energy: -36.509 flat angles C4'-P-C4' energy: -42.650 flat angles P-C4'-P energy: -31.334 tors. eta vs tors. theta energy: -51.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -614.534050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.534050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.534050 (E_RNA) where: Base-Base interactions energy: -436.764 where: short stacking energy: -179.916 Base-Backbone interact. energy: -0.822 local terms energy: -176.948190 where: bonds (distance) C4'-P energy: -34.358 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -42.886 flat angles P-C4'-P energy: -22.085 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: 2 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -537.035453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.035453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.035453 (E_RNA) where: Base-Base interactions energy: -349.259 where: short stacking energy: -157.515 Base-Backbone interact. energy: -0.387 local terms energy: -187.389512 where: bonds (distance) C4'-P energy: -38.682 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -43.858 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -47.528 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: 370 Temperature: 1.250000 Total energy: -445.914067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.914067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.914067 (E_RNA) where: Base-Base interactions energy: -289.819 where: short stacking energy: -114.466 Base-Backbone interact. energy: -1.271 local terms energy: -154.824903 where: bonds (distance) C4'-P energy: -33.173 bonds (distance) P-C4' energy: -42.922 flat angles C4'-P-C4' energy: -39.810 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: -27.925 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: 1 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -440.927829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.927829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.927829 (E_RNA) where: Base-Base interactions energy: -303.701 where: short stacking energy: -121.851 Base-Backbone interact. energy: 0.338 local terms energy: -137.564623 where: bonds (distance) C4'-P energy: -39.248 bonds (distance) P-C4' energy: -34.780 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -21.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -383.392859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.392859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.392859 (E_RNA) where: Base-Base interactions energy: -247.508 where: short stacking energy: -114.188 Base-Backbone interact. energy: -0.532 local terms energy: -135.352867 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -33.093 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -18.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -681.231702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.231702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.231702 (E_RNA) where: Base-Base interactions energy: -470.440 where: short stacking energy: -194.414 Base-Backbone interact. energy: -0.531 local terms energy: -210.260472 where: bonds (distance) C4'-P energy: -40.609 bonds (distance) P-C4' energy: -40.568 flat angles C4'-P-C4' energy: -39.821 flat angles P-C4'-P energy: -32.668 tors. eta vs tors. theta energy: -56.596 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: 2, replica: 9 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -669.157805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.157805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.157805 (E_RNA) where: Base-Base interactions energy: -465.116 where: short stacking energy: -186.241 Base-Backbone interact. energy: -0.441 local terms energy: -203.600130 where: bonds (distance) C4'-P energy: -35.490 bonds (distance) P-C4' energy: -40.067 flat angles C4'-P-C4' energy: -44.437 flat angles P-C4'-P energy: -30.914 tors. eta vs tors. theta energy: -52.691 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: 371 Temperature: 1.000000 Total energy: -659.845086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.845086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.845086 (E_RNA) where: Base-Base interactions energy: -463.117 where: short stacking energy: -187.360 Base-Backbone interact. energy: -0.696 local terms energy: -196.033028 where: bonds (distance) C4'-P energy: -34.750 bonds (distance) P-C4' energy: -37.139 flat angles C4'-P-C4' energy: -45.687 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -54.315 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: 371 Temperature: 1.050000 Total energy: -629.190887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.190887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.190887 (E_RNA) where: Base-Base interactions energy: -439.417 where: short stacking energy: -183.263 Base-Backbone interact. energy: -1.440 local terms energy: -188.334866 where: bonds (distance) C4'-P energy: -31.943 bonds (distance) P-C4' energy: -37.662 flat angles C4'-P-C4' energy: -44.675 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -47.384 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: 6 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -644.008519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.008519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.008519 (E_RNA) where: Base-Base interactions energy: -451.896 where: short stacking energy: -196.552 Base-Backbone interact. energy: -0.429 local terms energy: -191.683346 where: bonds (distance) C4'-P energy: -39.253 bonds (distance) P-C4' energy: -33.551 flat angles C4'-P-C4' energy: -37.903 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -55.259 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: 6, replica: 7 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -633.684213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.684213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.684213 (E_RNA) where: Base-Base interactions energy: -448.018 where: short stacking energy: -176.777 Base-Backbone interact. energy: 0.314 local terms energy: -185.979949 where: bonds (distance) C4'-P energy: -34.154 bonds (distance) P-C4' energy: -36.956 flat angles C4'-P-C4' energy: -44.496 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -50.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -498.278238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.278238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.278238 (E_RNA) where: Base-Base interactions energy: -331.365 where: short stacking energy: -149.830 Base-Backbone interact. energy: -0.411 local terms energy: -166.502091 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -37.959 flat angles C4'-P-C4' energy: -37.578 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -40.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -437.955544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.955544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.955544 (E_RNA) where: Base-Base interactions energy: -276.355 where: short stacking energy: -123.897 Base-Backbone interact. energy: 0.239 local terms energy: -161.839325 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -44.104 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -32.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -419.896952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.896952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.896952 (E_RNA) where: Base-Base interactions energy: -274.530 where: short stacking energy: -125.948 Base-Backbone interact. energy: -0.691 local terms energy: -144.675387 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -37.059 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -31.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -318.190624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.190624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.190624 (E_RNA) where: Base-Base interactions energy: -188.175 where: short stacking energy: -86.827 Base-Backbone interact. energy: -0.627 local terms energy: -129.388649 where: bonds (distance) C4'-P energy: -35.198 bonds (distance) P-C4' energy: -36.636 flat angles C4'-P-C4' energy: -22.731 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -15.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -725.414695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.414695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.414695 (E_RNA) where: Base-Base interactions energy: -512.341 where: short stacking energy: -209.647 Base-Backbone interact. energy: -1.163 local terms energy: -211.911454 where: bonds (distance) C4'-P energy: -38.050 bonds (distance) P-C4' energy: -39.112 flat angles C4'-P-C4' energy: -47.534 flat angles P-C4'-P energy: -32.748 tors. eta vs tors. theta energy: -54.466 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: 10 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -660.332289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.332289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.332289 (E_RNA) where: Base-Base interactions energy: -461.655 where: short stacking energy: -184.127 Base-Backbone interact. energy: -0.123 local terms energy: -198.554738 where: bonds (distance) C4'-P energy: -35.634 bonds (distance) P-C4' energy: -39.682 flat angles C4'-P-C4' energy: -44.651 flat angles P-C4'-P energy: -26.925 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: 3, replica: 8 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -670.216556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.216556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.216556 (E_RNA) where: Base-Base interactions energy: -467.806 where: short stacking energy: -200.549 Base-Backbone interact. energy: -0.650 local terms energy: -201.760692 where: bonds (distance) C4'-P energy: -32.490 bonds (distance) P-C4' energy: -35.318 flat angles C4'-P-C4' energy: -45.970 flat angles P-C4'-P energy: -30.743 tors. eta vs tors. theta energy: -57.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -631.304535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.304535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.304535 (E_RNA) where: Base-Base interactions energy: -448.863 where: short stacking energy: -179.843 Base-Backbone interact. energy: -0.811 local terms energy: -181.629882 where: bonds (distance) C4'-P energy: -34.521 bonds (distance) P-C4' energy: -41.348 flat angles C4'-P-C4' energy: -36.727 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -47.725 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: 7 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -632.559300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.559300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.559300 (E_RNA) where: Base-Base interactions energy: -438.023 where: short stacking energy: -186.431 Base-Backbone interact. energy: -0.945 local terms energy: -193.592214 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -37.925 flat angles C4'-P-C4' energy: -43.603 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -58.756 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: 6 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -631.721064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.721064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.721064 (E_RNA) where: Base-Base interactions energy: -456.596 where: short stacking energy: -185.552 Base-Backbone interact. energy: -0.931 local terms energy: -174.193858 where: bonds (distance) C4'-P energy: -32.389 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -42.684 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -52.668 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: 7, replica: 2 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -494.347441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.347441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.347441 (E_RNA) where: Base-Base interactions energy: -331.258 where: short stacking energy: -137.984 Base-Backbone interact. energy: -1.008 local terms energy: -162.081198 where: bonds (distance) C4'-P energy: -32.347 bonds (distance) P-C4' energy: -42.116 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -36.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -398.004144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.004144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.004144 (E_RNA) where: Base-Base interactions energy: -252.466 where: short stacking energy: -118.954 Base-Backbone interact. energy: -0.562 local terms energy: -144.976033 where: bonds (distance) C4'-P energy: -36.624 bonds (distance) P-C4' energy: -33.574 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -29.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -419.990349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.990349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.990349 (E_RNA) where: Base-Base interactions energy: -269.861 where: short stacking energy: -133.045 Base-Backbone interact. energy: -0.349 local terms energy: -149.780953 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -34.723 flat angles C4'-P-C4' energy: -39.066 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -31.468 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: 4 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -304.838614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.838614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.838614 (E_RNA) where: Base-Base interactions energy: -174.962 where: short stacking energy: -99.163 Base-Backbone interact. energy: -1.313 local terms energy: -128.563450 where: bonds (distance) C4'-P energy: -34.918 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -16.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -694.319592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.319592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.319592 (E_RNA) where: Base-Base interactions energy: -484.152 where: short stacking energy: -204.687 Base-Backbone interact. energy: -1.112 local terms energy: -209.055799 where: bonds (distance) C4'-P energy: -38.786 bonds (distance) P-C4' energy: -38.627 flat angles C4'-P-C4' energy: -47.765 flat angles P-C4'-P energy: -29.919 tors. eta vs tors. theta energy: -53.960 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: 373 Temperature: 0.950000 Total energy: -661.244479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.244479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.244479 (E_RNA) where: Base-Base interactions energy: -456.496 where: short stacking energy: -196.365 Base-Backbone interact. energy: -0.035 local terms energy: -204.713315 where: bonds (distance) C4'-P energy: -36.051 bonds (distance) P-C4' energy: -40.310 flat angles C4'-P-C4' energy: -41.964 flat angles P-C4'-P energy: -27.804 tors. eta vs tors. theta energy: -58.585 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: 10 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -681.231800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.231800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.231800 (E_RNA) where: Base-Base interactions energy: -472.799 where: short stacking energy: -202.361 Base-Backbone interact. energy: -0.139 local terms energy: -208.293746 where: bonds (distance) C4'-P energy: -38.109 bonds (distance) P-C4' energy: -43.439 flat angles C4'-P-C4' energy: -43.922 flat angles P-C4'-P energy: -27.591 tors. eta vs tors. theta energy: -55.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -633.261473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.261473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.261473 (E_RNA) where: Base-Base interactions energy: -438.751 where: short stacking energy: -186.599 Base-Backbone interact. energy: 0.482 local terms energy: -194.992319 where: bonds (distance) C4'-P energy: -37.289 bonds (distance) P-C4' energy: -36.891 flat angles C4'-P-C4' energy: -44.147 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -57.568 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: 3 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -627.048866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.048866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.048866 (E_RNA) where: Base-Base interactions energy: -430.867 where: short stacking energy: -187.826 Base-Backbone interact. energy: -2.123 local terms energy: -194.058448 where: bonds (distance) C4'-P energy: -43.940 bonds (distance) P-C4' energy: -32.884 flat angles C4'-P-C4' energy: -41.418 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -48.953 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: 373 Temperature: 1.150000 Total energy: -624.167372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.167372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.167372 (E_RNA) where: Base-Base interactions energy: -448.994 where: short stacking energy: -178.544 Base-Backbone interact. energy: 0.183 local terms energy: -175.356070 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -38.208 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -50.228 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: 2 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -513.819986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.819986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.819986 (E_RNA) where: Base-Base interactions energy: -346.802 where: short stacking energy: -147.184 Base-Backbone interact. energy: 1.391 local terms energy: -168.409075 where: bonds (distance) C4'-P energy: -31.335 bonds (distance) P-C4' energy: -38.499 flat angles C4'-P-C4' energy: -36.995 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -38.291 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: 5 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -387.897361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.897361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.897361 (E_RNA) where: Base-Base interactions energy: -240.666 where: short stacking energy: -119.254 Base-Backbone interact. energy: -0.324 local terms energy: -146.907523 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -37.026 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -24.336 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: 1 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -360.562403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.562403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.562403 (E_RNA) where: Base-Base interactions energy: -232.970 where: short stacking energy: -111.242 Base-Backbone interact. energy: -0.922 local terms energy: -126.670922 where: bonds (distance) C4'-P energy: -19.828 bonds (distance) P-C4' energy: -32.279 flat angles C4'-P-C4' energy: -35.209 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -19.708 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: 4 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -302.489928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.489928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.489928 (E_RNA) where: Base-Base interactions energy: -179.201 where: short stacking energy: -110.115 Base-Backbone interact. energy: 0.152 local terms energy: -123.440739 where: bonds (distance) C4'-P energy: -32.747 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -16.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -691.543238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.543238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.543238 (E_RNA) where: Base-Base interactions energy: -480.322 where: short stacking energy: -199.195 Base-Backbone interact. energy: -0.263 local terms energy: -210.958842 where: bonds (distance) C4'-P energy: -41.001 bonds (distance) P-C4' energy: -47.046 flat angles C4'-P-C4' energy: -39.575 flat angles P-C4'-P energy: -30.159 tors. eta vs tors. theta energy: -53.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -680.994176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.994176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.994176 (E_RNA) where: Base-Base interactions energy: -480.774 where: short stacking energy: -189.558 Base-Backbone interact. energy: -0.962 local terms energy: -199.258827 where: bonds (distance) C4'-P energy: -34.453 bonds (distance) P-C4' energy: -43.161 flat angles C4'-P-C4' energy: -43.833 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -53.397 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: 10 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -674.595740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.595740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.595740 (E_RNA) where: Base-Base interactions energy: -472.463 where: short stacking energy: -196.721 Base-Backbone interact. energy: -0.073 local terms energy: -202.059940 where: bonds (distance) C4'-P energy: -35.078 bonds (distance) P-C4' energy: -43.474 flat angles C4'-P-C4' energy: -36.374 flat angles P-C4'-P energy: -28.156 tors. eta vs tors. theta energy: -58.979 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: 7 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -645.552899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.552899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.552899 (E_RNA) where: Base-Base interactions energy: -444.227 where: short stacking energy: -186.809 Base-Backbone interact. energy: -1.715 local terms energy: -199.611321 where: bonds (distance) C4'-P energy: -40.032 bonds (distance) P-C4' energy: -38.998 flat angles C4'-P-C4' energy: -39.178 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -54.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -631.833745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.833745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.833745 (E_RNA) where: Base-Base interactions energy: -434.320 where: short stacking energy: -182.583 Base-Backbone interact. energy: -0.493 local terms energy: -197.020417 where: bonds (distance) C4'-P energy: -36.708 bonds (distance) P-C4' energy: -32.291 flat angles C4'-P-C4' energy: -43.613 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -59.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -617.705392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.705392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.705392 (E_RNA) where: Base-Base interactions energy: -441.163 where: short stacking energy: -192.474 Base-Backbone interact. energy: -0.030 local terms energy: -176.512698 where: bonds (distance) C4'-P energy: -36.535 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -35.657 flat angles P-C4'-P energy: -31.297 tors. eta vs tors. theta energy: -46.216 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: 2 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -491.302056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.302056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.302056 (E_RNA) where: Base-Base interactions energy: -328.827 where: short stacking energy: -138.257 Base-Backbone interact. energy: -1.258 local terms energy: -161.217047 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -33.884 flat angles C4'-P-C4' energy: -39.301 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -38.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -401.606261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.606261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.606261 (E_RNA) where: Base-Base interactions energy: -253.842 where: short stacking energy: -117.897 Base-Backbone interact. energy: -0.953 local terms energy: -146.810837 where: bonds (distance) C4'-P energy: -37.569 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -36.557 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -23.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -286.260156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.260156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.260156 (E_RNA) where: Base-Base interactions energy: -158.702 where: short stacking energy: -77.703 Base-Backbone interact. energy: -0.553 local terms energy: -127.004908 where: bonds (distance) C4'-P energy: -32.148 bonds (distance) P-C4' energy: -35.173 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -11.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -328.988735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.988735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.988735 (E_RNA) where: Base-Base interactions energy: -188.763 where: short stacking energy: -95.998 Base-Backbone interact. energy: -1.281 local terms energy: -138.944384 where: bonds (distance) C4'-P energy: -31.912 bonds (distance) P-C4' energy: -35.794 flat angles C4'-P-C4' energy: -23.915 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -20.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -705.155948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.155948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.155948 (E_RNA) where: Base-Base interactions energy: -492.860 where: short stacking energy: -213.266 Base-Backbone interact. energy: 0.415 local terms energy: -212.710944 where: bonds (distance) C4'-P energy: -37.485 bonds (distance) P-C4' energy: -37.790 flat angles C4'-P-C4' energy: -45.247 flat angles P-C4'-P energy: -30.432 tors. eta vs tors. theta energy: -61.757 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: 2, replica: 10 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -672.330646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.330646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.330646 (E_RNA) where: Base-Base interactions energy: -468.984 where: short stacking energy: -193.122 Base-Backbone interact. energy: -0.147 local terms energy: -203.199313 where: bonds (distance) C4'-P energy: -33.971 bonds (distance) P-C4' energy: -41.184 flat angles C4'-P-C4' energy: -45.221 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -56.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -665.292466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.292466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.292466 (E_RNA) where: Base-Base interactions energy: -470.151 where: short stacking energy: -199.269 Base-Backbone interact. energy: -0.329 local terms energy: -194.812848 where: bonds (distance) C4'-P energy: -30.763 bonds (distance) P-C4' energy: -35.647 flat angles C4'-P-C4' energy: -44.533 flat angles P-C4'-P energy: -27.913 tors. eta vs tors. theta energy: -55.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -632.890881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.890881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.890881 (E_RNA) where: Base-Base interactions energy: -439.182 where: short stacking energy: -169.460 Base-Backbone interact. energy: -1.216 local terms energy: -192.492964 where: bonds (distance) C4'-P energy: -40.796 bonds (distance) P-C4' energy: -35.090 flat angles C4'-P-C4' energy: -38.230 flat angles P-C4'-P energy: -30.327 tors. eta vs tors. theta energy: -48.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -633.810139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.810139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.810139 (E_RNA) where: Base-Base interactions energy: -440.974 where: short stacking energy: -188.067 Base-Backbone interact. energy: -1.301 local terms energy: -191.535497 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -31.366 flat angles C4'-P-C4' energy: -41.751 flat angles P-C4'-P energy: -31.943 tors. eta vs tors. theta energy: -56.084 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: 6 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -600.971339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.971339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.971339 (E_RNA) where: Base-Base interactions energy: -408.066 where: short stacking energy: -176.479 Base-Backbone interact. energy: -0.709 local terms energy: -192.195906 where: bonds (distance) C4'-P energy: -35.852 bonds (distance) P-C4' energy: -36.816 flat angles C4'-P-C4' energy: -38.333 flat angles P-C4'-P energy: -27.783 tors. eta vs tors. theta energy: -53.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -517.948981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.948981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.948981 (E_RNA) where: Base-Base interactions energy: -346.033 where: short stacking energy: -160.049 Base-Backbone interact. energy: -0.748 local terms energy: -171.168531 where: bonds (distance) C4'-P energy: -33.523 bonds (distance) P-C4' energy: -32.972 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -43.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -424.318666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.318666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.318666 (E_RNA) where: Base-Base interactions energy: -262.830 where: short stacking energy: -121.952 Base-Backbone interact. energy: -0.411 local terms energy: -161.077223 where: bonds (distance) C4'-P energy: -33.563 bonds (distance) P-C4' energy: -35.530 flat angles C4'-P-C4' energy: -37.187 flat angles P-C4'-P energy: -29.664 tors. eta vs tors. theta energy: -25.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -267.977913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.977913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.977913 (E_RNA) where: Base-Base interactions energy: -144.002 where: short stacking energy: -83.903 Base-Backbone interact. energy: -0.397 local terms energy: -123.578230 where: bonds (distance) C4'-P energy: -38.840 bonds (distance) P-C4' energy: -35.953 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -11.729 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: 1 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -319.209193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.209193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.209193 (E_RNA) where: Base-Base interactions energy: -192.987 where: short stacking energy: -88.397 Base-Backbone interact. energy: -0.592 local terms energy: -125.630029 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -41.203 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -8.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -703.562002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.562002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.562002 (E_RNA) where: Base-Base interactions energy: -495.103 where: short stacking energy: -207.116 Base-Backbone interact. energy: -1.013 local terms energy: -207.446234 where: bonds (distance) C4'-P energy: -33.959 bonds (distance) P-C4' energy: -37.883 flat angles C4'-P-C4' energy: -47.593 flat angles P-C4'-P energy: -31.688 tors. eta vs tors. theta energy: -56.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -701.131728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.131728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.131728 (E_RNA) where: Base-Base interactions energy: -490.790 where: short stacking energy: -213.080 Base-Backbone interact. energy: -1.552 local terms energy: -208.789042 where: bonds (distance) C4'-P energy: -35.133 bonds (distance) P-C4' energy: -35.432 flat angles C4'-P-C4' energy: -41.821 flat angles P-C4'-P energy: -33.301 tors. eta vs tors. theta energy: -63.103 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: 9 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -648.166983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.166983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.166983 (E_RNA) where: Base-Base interactions energy: -454.201 where: short stacking energy: -189.194 Base-Backbone interact. energy: -0.721 local terms energy: -193.244536 where: bonds (distance) C4'-P energy: -34.116 bonds (distance) P-C4' energy: -40.076 flat angles C4'-P-C4' energy: -44.692 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -47.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -626.480288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.480288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.480288 (E_RNA) where: Base-Base interactions energy: -438.229 where: short stacking energy: -177.429 Base-Backbone interact. energy: -0.413 local terms energy: -187.838882 where: bonds (distance) C4'-P energy: -35.100 bonds (distance) P-C4' energy: -35.333 flat angles C4'-P-C4' energy: -39.756 flat angles P-C4'-P energy: -29.718 tors. eta vs tors. theta energy: -47.932 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: 5, replica: 6 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -616.308713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.308713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.308713 (E_RNA) where: Base-Base interactions energy: -435.799 where: short stacking energy: -182.896 Base-Backbone interact. energy: 0.599 local terms energy: -181.108041 where: bonds (distance) C4'-P energy: -32.581 bonds (distance) P-C4' energy: -37.740 flat angles C4'-P-C4' energy: -40.286 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -607.956558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.956558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.956558 (E_RNA) where: Base-Base interactions energy: -427.452 where: short stacking energy: -172.069 Base-Backbone interact. energy: -0.282 local terms energy: -180.221849 where: bonds (distance) C4'-P energy: -34.962 bonds (distance) P-C4' energy: -33.357 flat angles C4'-P-C4' energy: -39.198 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -48.873 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: 2 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -504.642282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.642282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.642282 (E_RNA) where: Base-Base interactions energy: -353.623 where: short stacking energy: -160.886 Base-Backbone interact. energy: -0.101 local terms energy: -150.918083 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -31.711 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -41.503 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: 5 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -409.466876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.466876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.466876 (E_RNA) where: Base-Base interactions energy: -259.497 where: short stacking energy: -122.384 Base-Backbone interact. energy: 3.016 local terms energy: -152.985887 where: bonds (distance) C4'-P energy: -31.270 bonds (distance) P-C4' energy: -39.198 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -30.712 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: 1 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -370.418187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.418187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.418187 (E_RNA) where: Base-Base interactions energy: -218.810 where: short stacking energy: -111.802 Base-Backbone interact. energy: -0.848 local terms energy: -150.760875 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -37.054 flat angles C4'-P-C4' energy: -40.006 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -23.023 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: 4 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -298.006810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.006810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.006810 (E_RNA) where: Base-Base interactions energy: -179.297 where: short stacking energy: -104.036 Base-Backbone interact. energy: -0.950 local terms energy: -117.760063 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -15.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -696.685667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.685667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.685667 (E_RNA) where: Base-Base interactions energy: -489.197 where: short stacking energy: -198.437 Base-Backbone interact. energy: -0.846 local terms energy: -206.642986 where: bonds (distance) C4'-P energy: -32.887 bonds (distance) P-C4' energy: -43.617 flat angles C4'-P-C4' energy: -41.168 flat angles P-C4'-P energy: -33.379 tors. eta vs tors. theta energy: -55.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -675.443325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.443325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.443325 (E_RNA) where: Base-Base interactions energy: -480.672 where: short stacking energy: -180.312 Base-Backbone interact. energy: -0.683 local terms energy: -194.087898 where: bonds (distance) C4'-P energy: -37.151 bonds (distance) P-C4' energy: -39.250 flat angles C4'-P-C4' energy: -39.076 flat angles P-C4'-P energy: -30.391 tors. eta vs tors. theta energy: -48.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -657.880285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.880285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.880285 (E_RNA) where: Base-Base interactions energy: -460.252 where: short stacking energy: -190.934 Base-Backbone interact. energy: -2.375 local terms energy: -195.253604 where: bonds (distance) C4'-P energy: -30.791 bonds (distance) P-C4' energy: -35.906 flat angles C4'-P-C4' energy: -40.796 flat angles P-C4'-P energy: -32.572 tors. eta vs tors. theta energy: -55.189 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: 6 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -623.037549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.037549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.037549 (E_RNA) where: Base-Base interactions energy: -434.443 where: short stacking energy: -163.591 Base-Backbone interact. energy: -0.432 local terms energy: -188.162139 where: bonds (distance) C4'-P energy: -37.905 bonds (distance) P-C4' energy: -32.788 flat angles C4'-P-C4' energy: -40.421 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -56.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -624.696272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.696272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.696272 (E_RNA) where: Base-Base interactions energy: -421.539 where: short stacking energy: -176.310 Base-Backbone interact. energy: -1.212 local terms energy: -201.944996 where: bonds (distance) C4'-P energy: -37.224 bonds (distance) P-C4' energy: -41.017 flat angles C4'-P-C4' energy: -41.812 flat angles P-C4'-P energy: -32.114 tors. eta vs tors. theta energy: -49.779 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: 3 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -581.874608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.874608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.874608 (E_RNA) where: Base-Base interactions energy: -411.471 where: short stacking energy: -158.778 Base-Backbone interact. energy: -0.692 local terms energy: -169.711635 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -38.012 flat angles C4'-P-C4' energy: -35.915 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -46.025 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: 377 Temperature: 1.200000 Total energy: -505.514830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.514830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.514830 (E_RNA) where: Base-Base interactions energy: -330.954 where: short stacking energy: -145.311 Base-Backbone interact. energy: -1.493 local terms energy: -173.068320 where: bonds (distance) C4'-P energy: -34.345 bonds (distance) P-C4' energy: -38.925 flat angles C4'-P-C4' energy: -39.000 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -36.551 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: 5 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -417.798800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.798800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.798800 (E_RNA) where: Base-Base interactions energy: -275.567 where: short stacking energy: -110.397 Base-Backbone interact. energy: -0.476 local terms energy: -141.755281 where: bonds (distance) C4'-P energy: -31.738 bonds (distance) P-C4' energy: -35.270 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -22.572 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: 1 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -332.706511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.706511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.706511 (E_RNA) where: Base-Base interactions energy: -191.016 where: short stacking energy: -105.089 Base-Backbone interact. energy: -0.199 local terms energy: -141.491975 where: bonds (distance) C4'-P energy: -34.719 bonds (distance) P-C4' energy: -38.146 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -26.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -314.366146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.366146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.366146 (E_RNA) where: Base-Base interactions energy: -189.154 where: short stacking energy: -91.914 Base-Backbone interact. energy: -0.752 local terms energy: -124.460400 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -13.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -697.322315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.322315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.322315 (E_RNA) where: Base-Base interactions energy: -499.552 where: short stacking energy: -188.572 Base-Backbone interact. energy: -0.418 local terms energy: -197.351589 where: bonds (distance) C4'-P energy: -35.970 bonds (distance) P-C4' energy: -37.091 flat angles C4'-P-C4' energy: -45.385 flat angles P-C4'-P energy: -30.617 tors. eta vs tors. theta energy: -48.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -678.268693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.268693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.268693 (E_RNA) where: Base-Base interactions energy: -483.063 where: short stacking energy: -193.232 Base-Backbone interact. energy: -0.303 local terms energy: -194.903137 where: bonds (distance) C4'-P energy: -34.105 bonds (distance) P-C4' energy: -33.777 flat angles C4'-P-C4' energy: -43.903 flat angles P-C4'-P energy: -29.509 tors. eta vs tors. theta energy: -53.609 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: 6 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -646.438726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.438726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.438726 (E_RNA) where: Base-Base interactions energy: -460.584 where: short stacking energy: -186.809 Base-Backbone interact. energy: -0.676 local terms energy: -185.178559 where: bonds (distance) C4'-P energy: -35.316 bonds (distance) P-C4' energy: -34.536 flat angles C4'-P-C4' energy: -38.326 flat angles P-C4'-P energy: -26.797 tors. eta vs tors. theta energy: -50.204 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: 4, replica: 8 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -646.474111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.474111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.474111 (E_RNA) where: Base-Base interactions energy: -451.592 where: short stacking energy: -187.985 Base-Backbone interact. energy: -0.601 local terms energy: -194.281744 where: bonds (distance) C4'-P energy: -32.971 bonds (distance) P-C4' energy: -33.208 flat angles C4'-P-C4' energy: -41.489 flat angles P-C4'-P energy: -31.282 tors. eta vs tors. theta energy: -55.332 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: 7 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -625.555586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.555586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.555586 (E_RNA) where: Base-Base interactions energy: -437.515 where: short stacking energy: -187.583 Base-Backbone interact. energy: -0.925 local terms energy: -187.116149 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -38.469 flat angles C4'-P-C4' energy: -39.095 flat angles P-C4'-P energy: -30.585 tors. eta vs tors. theta energy: -48.774 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: 3 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -612.483224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.483224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.483224 (E_RNA) where: Base-Base interactions energy: -422.988 where: short stacking energy: -173.248 Base-Backbone interact. energy: -0.449 local terms energy: -189.046618 where: bonds (distance) C4'-P energy: -29.814 bonds (distance) P-C4' energy: -41.087 flat angles C4'-P-C4' energy: -36.592 flat angles P-C4'-P energy: -30.495 tors. eta vs tors. theta energy: -51.060 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: 7, replica: 2 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -500.779277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.779277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.779277 (E_RNA) where: Base-Base interactions energy: -355.587 where: short stacking energy: -153.498 Base-Backbone interact. energy: -0.990 local terms energy: -144.202507 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -33.720 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -11.069 tors. eta vs tors. theta energy: -39.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -418.875844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.875844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.875844 (E_RNA) where: Base-Base interactions energy: -262.272 where: short stacking energy: -99.805 Base-Backbone interact. energy: -0.471 local terms energy: -156.132378 where: bonds (distance) C4'-P energy: -39.361 bonds (distance) P-C4' energy: -32.484 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -26.626 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: 4 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -294.718452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.718452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.718452 (E_RNA) where: Base-Base interactions energy: -179.388 where: short stacking energy: -87.773 Base-Backbone interact. energy: 0.355 local terms energy: -115.685909 where: bonds (distance) C4'-P energy: -32.185 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -13.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -325.891440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.891440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.891440 (E_RNA) where: Base-Base interactions energy: -191.577 where: short stacking energy: -99.232 Base-Backbone interact. energy: 0.751 local terms energy: -135.065253 where: bonds (distance) C4'-P energy: -32.299 bonds (distance) P-C4' energy: -30.958 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -16.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -712.696048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.696048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.696048 (E_RNA) where: Base-Base interactions energy: -505.163 where: short stacking energy: -212.542 Base-Backbone interact. energy: -1.934 local terms energy: -205.599081 where: bonds (distance) C4'-P energy: -38.971 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -44.609 flat angles P-C4'-P energy: -30.936 tors. eta vs tors. theta energy: -59.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -680.598809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.598809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.598809 (E_RNA) where: Base-Base interactions energy: -477.129 where: short stacking energy: -209.709 Base-Backbone interact. energy: -0.482 local terms energy: -202.987140 where: bonds (distance) C4'-P energy: -35.703 bonds (distance) P-C4' energy: -42.247 flat angles C4'-P-C4' energy: -38.573 flat angles P-C4'-P energy: -27.896 tors. eta vs tors. theta energy: -58.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -649.196352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.196352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.196352 (E_RNA) where: Base-Base interactions energy: -452.659 where: short stacking energy: -202.159 Base-Backbone interact. energy: -0.322 local terms energy: -196.215263 where: bonds (distance) C4'-P energy: -32.059 bonds (distance) P-C4' energy: -39.476 flat angles C4'-P-C4' energy: -42.542 flat angles P-C4'-P energy: -29.449 tors. eta vs tors. theta energy: -52.688 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: 379 Temperature: 1.050000 Total energy: -659.205561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.205561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.205561 (E_RNA) where: Base-Base interactions energy: -480.015 where: short stacking energy: -200.353 Base-Backbone interact. energy: 0.666 local terms energy: -179.857158 where: bonds (distance) C4'-P energy: -29.959 bonds (distance) P-C4' energy: -38.241 flat angles C4'-P-C4' energy: -39.568 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -49.437 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: 5, replica: 7 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -622.285149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.285149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.285149 (E_RNA) where: Base-Base interactions energy: -441.577 where: short stacking energy: -189.751 Base-Backbone interact. energy: -0.007 local terms energy: -180.700649 where: bonds (distance) C4'-P energy: -32.961 bonds (distance) P-C4' energy: -40.631 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -53.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -618.970996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.970996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.970996 (E_RNA) where: Base-Base interactions energy: -415.497 where: short stacking energy: -171.573 Base-Backbone interact. energy: -3.929 local terms energy: -199.545394 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -44.069 flat angles C4'-P-C4' energy: -39.000 flat angles P-C4'-P energy: -29.862 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: 7, replica: 2 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -492.134461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.134461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.134461 (E_RNA) where: Base-Base interactions energy: -329.676 where: short stacking energy: -128.446 Base-Backbone interact. energy: -1.032 local terms energy: -161.427317 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -34.095 flat angles C4'-P-C4' energy: -36.423 flat angles P-C4'-P energy: -27.842 tors. eta vs tors. theta energy: -35.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -404.690298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.690298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.690298 (E_RNA) where: Base-Base interactions energy: -260.336 where: short stacking energy: -109.295 Base-Backbone interact. energy: -0.562 local terms energy: -143.792283 where: bonds (distance) C4'-P energy: -36.947 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -21.283 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: 9, replica: 4 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -291.229191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.229191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.229191 (E_RNA) where: Base-Base interactions energy: -168.932 where: short stacking energy: -70.406 Base-Backbone interact. energy: -0.348 local terms energy: -121.949179 where: bonds (distance) C4'-P energy: -31.047 bonds (distance) P-C4' energy: -32.749 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -5.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -293.180069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.180069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.180069 (E_RNA) where: Base-Base interactions energy: -156.079 where: short stacking energy: -80.683 Base-Backbone interact. energy: -1.317 local terms energy: -135.783547 where: bonds (distance) C4'-P energy: -38.726 bonds (distance) P-C4' energy: -34.590 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -11.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -705.886918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.886918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.886918 (E_RNA) where: Base-Base interactions energy: -507.791 where: short stacking energy: -206.168 Base-Backbone interact. energy: -0.195 local terms energy: -197.901244 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -35.167 flat angles C4'-P-C4' energy: -45.169 flat angles P-C4'-P energy: -30.389 tors. eta vs tors. theta energy: -56.893 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: 2, replica: 10 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -686.773876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.773876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.773876 (E_RNA) where: Base-Base interactions energy: -475.241 where: short stacking energy: -195.242 Base-Backbone interact. energy: -0.922 local terms energy: -210.610538 where: bonds (distance) C4'-P energy: -41.299 bonds (distance) P-C4' energy: -40.706 flat angles C4'-P-C4' energy: -36.115 flat angles P-C4'-P energy: -32.643 tors. eta vs tors. theta energy: -59.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -665.436497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.436497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.436497 (E_RNA) where: Base-Base interactions energy: -468.836 where: short stacking energy: -195.963 Base-Backbone interact. energy: 0.140 local terms energy: -196.740240 where: bonds (distance) C4'-P energy: -37.189 bonds (distance) P-C4' energy: -35.940 flat angles C4'-P-C4' energy: -45.638 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -51.952 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: 8 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -649.403538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.403538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.403538 (E_RNA) where: Base-Base interactions energy: -447.769 where: short stacking energy: -192.208 Base-Backbone interact. energy: -0.969 local terms energy: -200.664844 where: bonds (distance) C4'-P energy: -39.586 bonds (distance) P-C4' energy: -32.534 flat angles C4'-P-C4' energy: -41.586 flat angles P-C4'-P energy: -29.844 tors. eta vs tors. theta energy: -57.115 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: 7 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -630.134814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.134814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.134814 (E_RNA) where: Base-Base interactions energy: -449.478 where: short stacking energy: -177.609 Base-Backbone interact. energy: -0.914 local terms energy: -179.743556 where: bonds (distance) C4'-P energy: -33.564 bonds (distance) P-C4' energy: -37.740 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -28.749 tors. eta vs tors. theta energy: -46.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -603.302637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.302637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.302637 (E_RNA) where: Base-Base interactions energy: -421.972 where: short stacking energy: -172.754 Base-Backbone interact. energy: -0.241 local terms energy: -181.089287 where: bonds (distance) C4'-P energy: -33.755 bonds (distance) P-C4' energy: -39.096 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -28.200 tors. eta vs tors. theta energy: -48.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -451.390921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.390921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.390921 (E_RNA) where: Base-Base interactions energy: -294.888 where: short stacking energy: -122.123 Base-Backbone interact. energy: -0.469 local terms energy: -156.034307 where: bonds (distance) C4'-P energy: -32.354 bonds (distance) P-C4' energy: -40.307 flat angles C4'-P-C4' energy: -35.310 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -29.853 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: 2 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -452.928972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.928972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.928972 (E_RNA) where: Base-Base interactions energy: -290.422 where: short stacking energy: -122.734 Base-Backbone interact. energy: 3.027 local terms energy: -165.534344 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -36.557 flat angles C4'-P-C4' energy: -37.149 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -40.466 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: 9, replica: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -276.568342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.568342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.568342 (E_RNA) where: Base-Base interactions energy: -151.813 where: short stacking energy: -85.691 Base-Backbone interact. energy: -1.657 local terms energy: -123.099031 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -33.383 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -21.783 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: 10, replica: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -277.080038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.080038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.080038 (E_RNA) where: Base-Base interactions energy: -154.747 where: short stacking energy: -72.732 Base-Backbone interact. energy: -0.654 local terms energy: -121.678978 where: bonds (distance) C4'-P energy: -32.792 bonds (distance) P-C4' energy: -36.907 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -6.419 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: 9 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -698.839799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.839799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.839799 (E_RNA) where: Base-Base interactions energy: -487.745 where: short stacking energy: -200.589 Base-Backbone interact. energy: 0.518 local terms energy: -211.613572 where: bonds (distance) C4'-P energy: -37.871 bonds (distance) P-C4' energy: -44.710 flat angles C4'-P-C4' energy: -46.099 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -56.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -670.708399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.708399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.708399 (E_RNA) where: Base-Base interactions energy: -468.322 where: short stacking energy: -194.600 Base-Backbone interact. energy: -1.230 local terms energy: -201.156195 where: bonds (distance) C4'-P energy: -38.668 bonds (distance) P-C4' energy: -34.442 flat angles C4'-P-C4' energy: -44.557 flat angles P-C4'-P energy: -30.835 tors. eta vs tors. theta energy: -52.654 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: 10 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -677.133496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.133496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.133496 (E_RNA) where: Base-Base interactions energy: -471.376 where: short stacking energy: -208.160 Base-Backbone interact. energy: -0.585 local terms energy: -205.173008 where: bonds (distance) C4'-P energy: -33.638 bonds (distance) P-C4' energy: -35.590 flat angles C4'-P-C4' energy: -42.706 flat angles P-C4'-P energy: -30.321 tors. eta vs tors. theta energy: -62.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -672.070931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.070931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.070931 (E_RNA) where: Base-Base interactions energy: -474.416 where: short stacking energy: -205.573 Base-Backbone interact. energy: 0.898 local terms energy: -198.552495 where: bonds (distance) C4'-P energy: -34.369 bonds (distance) P-C4' energy: -37.375 flat angles C4'-P-C4' energy: -43.702 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -56.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -621.783882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.783882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.783882 (E_RNA) where: Base-Base interactions energy: -436.913 where: short stacking energy: -169.668 Base-Backbone interact. energy: -0.128 local terms energy: -184.742862 where: bonds (distance) C4'-P energy: -40.313 bonds (distance) P-C4' energy: -34.958 flat angles C4'-P-C4' energy: -38.034 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -48.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -601.173309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.173309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.173309 (E_RNA) where: Base-Base interactions energy: -411.546 where: short stacking energy: -172.704 Base-Backbone interact. energy: 0.692 local terms energy: -190.318662 where: bonds (distance) C4'-P energy: -35.633 bonds (distance) P-C4' energy: -34.530 flat angles C4'-P-C4' energy: -38.424 flat angles P-C4'-P energy: -30.238 tors. eta vs tors. theta energy: -51.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -431.541495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.541495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.541495 (E_RNA) where: Base-Base interactions energy: -272.879 where: short stacking energy: -129.078 Base-Backbone interact. energy: -0.634 local terms energy: -158.028664 where: bonds (distance) C4'-P energy: -30.485 bonds (distance) P-C4' energy: -42.040 flat angles C4'-P-C4' energy: -37.090 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -33.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -459.498350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.498350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.498350 (E_RNA) where: Base-Base interactions energy: -296.812 where: short stacking energy: -129.755 Base-Backbone interact. energy: -0.017 local terms energy: -162.669385 where: bonds (distance) C4'-P energy: -31.855 bonds (distance) P-C4' energy: -34.653 flat angles C4'-P-C4' energy: -37.525 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -35.595 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: 1 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -276.938372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.938372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.938372 (E_RNA) where: Base-Base interactions energy: -150.169 where: short stacking energy: -78.970 Base-Backbone interact. energy: -0.728 local terms energy: -126.041001 where: bonds (distance) C4'-P energy: -31.686 bonds (distance) P-C4' energy: -33.945 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -16.942 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: 10, replica: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -280.284799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.284799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.284799 (E_RNA) where: Base-Base interactions energy: -164.473 where: short stacking energy: -85.943 Base-Backbone interact. energy: -0.664 local terms energy: -115.147833 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -32.902 flat angles C4'-P-C4' energy: -23.187 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -11.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -676.703837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.703837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.703837 (E_RNA) where: Base-Base interactions energy: -468.660 where: short stacking energy: -201.353 Base-Backbone interact. energy: -0.525 local terms energy: -207.519035 where: bonds (distance) C4'-P energy: -41.232 bonds (distance) P-C4' energy: -36.950 flat angles C4'-P-C4' energy: -44.109 flat angles P-C4'-P energy: -30.396 tors. eta vs tors. theta energy: -54.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -684.927076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.927076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.927076 (E_RNA) where: Base-Base interactions energy: -485.158 where: short stacking energy: -205.342 Base-Backbone interact. energy: -0.311 local terms energy: -199.457780 where: bonds (distance) C4'-P energy: -37.703 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -38.460 flat angles P-C4'-P energy: -31.625 tors. eta vs tors. theta energy: -59.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -663.074905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.074905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.074905 (E_RNA) where: Base-Base interactions energy: -454.756 where: short stacking energy: -186.474 Base-Backbone interact. energy: -0.815 local terms energy: -207.503912 where: bonds (distance) C4'-P energy: -35.820 bonds (distance) P-C4' energy: -42.957 flat angles C4'-P-C4' energy: -39.094 flat angles P-C4'-P energy: -33.302 tors. eta vs tors. theta energy: -56.330 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: 10 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -655.066171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.066171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.066171 (E_RNA) where: Base-Base interactions energy: -472.163 where: short stacking energy: -199.475 Base-Backbone interact. energy: -0.338 local terms energy: -182.565347 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -35.822 flat angles C4'-P-C4' energy: -44.505 flat angles P-C4'-P energy: -28.121 tors. eta vs tors. theta energy: -46.959 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: 7 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -617.618657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.618657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.618657 (E_RNA) where: Base-Base interactions energy: -443.154 where: short stacking energy: -184.099 Base-Backbone interact. energy: -0.016 local terms energy: -174.448513 where: bonds (distance) C4'-P energy: -30.865 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -38.497 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -48.448 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: 3 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -599.094542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.094542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.094542 (E_RNA) where: Base-Base interactions energy: -424.974 where: short stacking energy: -163.401 Base-Backbone interact. energy: -1.251 local terms energy: -172.869991 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -41.512 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -462.073139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.073139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.073139 (E_RNA) where: Base-Base interactions energy: -307.538 where: short stacking energy: -124.035 Base-Backbone interact. energy: -1.165 local terms energy: -153.369901 where: bonds (distance) C4'-P energy: -37.235 bonds (distance) P-C4' energy: -33.187 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -35.866 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: 5 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -419.042496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.042496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.042496 (E_RNA) where: Base-Base interactions energy: -250.786 where: short stacking energy: -125.779 Base-Backbone interact. energy: -0.232 local terms energy: -168.025178 where: bonds (distance) C4'-P energy: -39.316 bonds (distance) P-C4' energy: -36.708 flat angles C4'-P-C4' energy: -37.641 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -28.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -326.152851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.152851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.152851 (E_RNA) where: Base-Base interactions energy: -202.312 where: short stacking energy: -87.995 Base-Backbone interact. energy: -0.798 local terms energy: -123.043212 where: bonds (distance) C4'-P energy: -30.112 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -36.174 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -14.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -265.533532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.533532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.533532 (E_RNA) where: Base-Base interactions energy: -132.683 where: short stacking energy: -67.170 Base-Backbone interact. energy: -0.937 local terms energy: -131.913471 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -40.529 flat angles C4'-P-C4' energy: -36.187 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -7.707 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: 6 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -681.962290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.962290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.962290 (E_RNA) where: Base-Base interactions energy: -469.403 where: short stacking energy: -207.640 Base-Backbone interact. energy: -0.683 local terms energy: -211.875999 where: bonds (distance) C4'-P energy: -42.019 bonds (distance) P-C4' energy: -40.733 flat angles C4'-P-C4' energy: -41.848 flat angles P-C4'-P energy: -31.167 tors. eta vs tors. theta energy: -56.108 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: 2, replica: 9 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -682.272551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.272551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.272551 (E_RNA) where: Base-Base interactions energy: -482.880 where: short stacking energy: -182.568 Base-Backbone interact. energy: -2.557 local terms energy: -196.835362 where: bonds (distance) C4'-P energy: -36.231 bonds (distance) P-C4' energy: -42.213 flat angles C4'-P-C4' energy: -40.643 flat angles P-C4'-P energy: -27.318 tors. eta vs tors. theta energy: -50.430 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: 383 Temperature: 1.000000 Total energy: -637.596164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.596164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.596164 (E_RNA) where: Base-Base interactions energy: -434.902 where: short stacking energy: -180.855 Base-Backbone interact. energy: -0.159 local terms energy: -202.535578 where: bonds (distance) C4'-P energy: -40.893 bonds (distance) P-C4' energy: -40.367 flat angles C4'-P-C4' energy: -36.706 flat angles P-C4'-P energy: -28.705 tors. eta vs tors. theta energy: -55.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -634.114511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.114511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.114511 (E_RNA) where: Base-Base interactions energy: -454.828 where: short stacking energy: -195.454 Base-Backbone interact. energy: -1.687 local terms energy: -177.599434 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -39.994 flat angles C4'-P-C4' energy: -40.606 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -622.009913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.009913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.009913 (E_RNA) where: Base-Base interactions energy: -426.592 where: short stacking energy: -192.679 Base-Backbone interact. energy: -0.784 local terms energy: -194.633844 where: bonds (distance) C4'-P energy: -38.790 bonds (distance) P-C4' energy: -33.503 flat angles C4'-P-C4' energy: -41.638 flat angles P-C4'-P energy: -29.004 tors. eta vs tors. theta energy: -51.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -604.253971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.253971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.253971 (E_RNA) where: Base-Base interactions energy: -422.354 where: short stacking energy: -169.255 Base-Backbone interact. energy: -0.118 local terms energy: -181.781862 where: bonds (distance) C4'-P energy: -34.233 bonds (distance) P-C4' energy: -33.114 flat angles C4'-P-C4' energy: -38.431 flat angles P-C4'-P energy: -28.439 tors. eta vs tors. theta energy: -47.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -475.072750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.072750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.072750 (E_RNA) where: Base-Base interactions energy: -299.891 where: short stacking energy: -146.923 Base-Backbone interact. energy: -0.467 local terms energy: -174.714948 where: bonds (distance) C4'-P energy: -35.173 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -42.415 flat angles P-C4'-P energy: -26.534 tors. eta vs tors. theta energy: -43.884 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: 8, replica: 5 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -430.450574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.450574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.450574 (E_RNA) where: Base-Base interactions energy: -278.695 where: short stacking energy: -107.374 Base-Backbone interact. energy: -2.155 local terms energy: -149.600847 where: bonds (distance) C4'-P energy: -31.793 bonds (distance) P-C4' energy: -38.271 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -32.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -360.753991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.753991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.753991 (E_RNA) where: Base-Base interactions energy: -225.890 where: short stacking energy: -90.737 Base-Backbone interact. energy: -1.335 local terms energy: -133.529194 where: bonds (distance) C4'-P energy: -33.215 bonds (distance) P-C4' energy: -35.692 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -13.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -279.306313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.306313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.306313 (E_RNA) where: Base-Base interactions energy: -154.994 where: short stacking energy: -84.375 Base-Backbone interact. energy: 1.740 local terms energy: -126.051874 where: bonds (distance) C4'-P energy: -32.798 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -17.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -701.237403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.237403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.237403 (E_RNA) where: Base-Base interactions energy: -498.225 where: short stacking energy: -205.360 Base-Backbone interact. energy: -1.511 local terms energy: -201.501586 where: bonds (distance) C4'-P energy: -37.910 bonds (distance) P-C4' energy: -35.257 flat angles C4'-P-C4' energy: -43.174 flat angles P-C4'-P energy: -29.662 tors. eta vs tors. theta energy: -55.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -673.806438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.806438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.806438 (E_RNA) where: Base-Base interactions energy: -476.783 where: short stacking energy: -203.956 Base-Backbone interact. energy: -0.911 local terms energy: -196.112521 where: bonds (distance) C4'-P energy: -35.280 bonds (distance) P-C4' energy: -40.482 flat angles C4'-P-C4' energy: -38.003 flat angles P-C4'-P energy: -28.123 tors. eta vs tors. theta energy: -54.225 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: 7 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -656.801892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.801892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.801892 (E_RNA) where: Base-Base interactions energy: -450.904 where: short stacking energy: -187.447 Base-Backbone interact. energy: -0.167 local terms energy: -205.731315 where: bonds (distance) C4'-P energy: -43.866 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -44.400 flat angles P-C4'-P energy: -30.975 tors. eta vs tors. theta energy: -55.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -639.479714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.479714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.479714 (E_RNA) where: Base-Base interactions energy: -448.907 where: short stacking energy: -186.445 Base-Backbone interact. energy: -0.210 local terms energy: -190.362016 where: bonds (distance) C4'-P energy: -38.013 bonds (distance) P-C4' energy: -37.577 flat angles C4'-P-C4' energy: -36.296 flat angles P-C4'-P energy: -33.532 tors. eta vs tors. theta energy: -44.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -651.695944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.695944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.695944 (E_RNA) where: Base-Base interactions energy: -458.757 where: short stacking energy: -180.091 Base-Backbone interact. energy: 1.208 local terms energy: -194.146989 where: bonds (distance) C4'-P energy: -36.035 bonds (distance) P-C4' energy: -34.766 flat angles C4'-P-C4' energy: -42.002 flat angles P-C4'-P energy: -33.837 tors. eta vs tors. theta energy: -47.506 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: 3 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -622.515447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.515447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.515447 (E_RNA) where: Base-Base interactions energy: -433.791 where: short stacking energy: -177.076 Base-Backbone interact. energy: -0.407 local terms energy: -188.317960 where: bonds (distance) C4'-P energy: -36.815 bonds (distance) P-C4' energy: -36.630 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -29.508 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -478.746072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.746072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.746072 (E_RNA) where: Base-Base interactions energy: -308.474 where: short stacking energy: -142.856 Base-Backbone interact. energy: -0.334 local terms energy: -169.937910 where: bonds (distance) C4'-P energy: -37.113 bonds (distance) P-C4' energy: -35.983 flat angles C4'-P-C4' energy: -37.058 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -36.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -445.445717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.445717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.445717 (E_RNA) where: Base-Base interactions energy: -287.912 where: short stacking energy: -125.355 Base-Backbone interact. energy: 0.311 local terms energy: -157.845230 where: bonds (distance) C4'-P energy: -39.861 bonds (distance) P-C4' energy: -39.431 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -24.528 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: 1 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -302.917038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.917038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.917038 (E_RNA) where: Base-Base interactions energy: -175.298 where: short stacking energy: -97.900 Base-Backbone interact. energy: -0.714 local terms energy: -126.904483 where: bonds (distance) C4'-P energy: -33.646 bonds (distance) P-C4' energy: -36.056 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -12.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -365.699373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.699373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.699373 (E_RNA) where: Base-Base interactions energy: -238.783 where: short stacking energy: -116.699 Base-Backbone interact. energy: -0.441 local terms energy: -126.474833 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -38.651 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -23.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -691.318621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.318621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.318621 (E_RNA) where: Base-Base interactions energy: -497.546 where: short stacking energy: -197.642 Base-Backbone interact. energy: -0.289 local terms energy: -193.483846 where: bonds (distance) C4'-P energy: -36.305 bonds (distance) P-C4' energy: -33.666 flat angles C4'-P-C4' energy: -43.530 flat angles P-C4'-P energy: -29.500 tors. eta vs tors. theta energy: -50.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -685.761759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.761759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.761759 (E_RNA) where: Base-Base interactions energy: -481.434 where: short stacking energy: -205.842 Base-Backbone interact. energy: -0.723 local terms energy: -203.604801 where: bonds (distance) C4'-P energy: -37.917 bonds (distance) P-C4' energy: -37.356 flat angles C4'-P-C4' energy: -42.597 flat angles P-C4'-P energy: -30.122 tors. eta vs tors. theta energy: -55.612 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: 3, replica: 6 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -665.471976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.471976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.471976 (E_RNA) where: Base-Base interactions energy: -464.670 where: short stacking energy: -201.929 Base-Backbone interact. energy: -0.178 local terms energy: -200.623788 where: bonds (distance) C4'-P energy: -34.449 bonds (distance) P-C4' energy: -41.905 flat angles C4'-P-C4' energy: -41.000 flat angles P-C4'-P energy: -28.991 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: 4, replica: 8 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -640.474209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.474209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.474209 (E_RNA) where: Base-Base interactions energy: -441.107 where: short stacking energy: -193.387 Base-Backbone interact. energy: -0.243 local terms energy: -199.123975 where: bonds (distance) C4'-P energy: -37.440 bonds (distance) P-C4' energy: -32.092 flat angles C4'-P-C4' energy: -40.378 flat angles P-C4'-P energy: -32.899 tors. eta vs tors. theta energy: -56.315 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: 5, replica: 10 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -614.500232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.500232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.500232 (E_RNA) where: Base-Base interactions energy: -431.468 where: short stacking energy: -178.299 Base-Backbone interact. energy: 0.958 local terms energy: -183.990902 where: bonds (distance) C4'-P energy: -32.419 bonds (distance) P-C4' energy: -38.033 flat angles C4'-P-C4' energy: -42.945 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -47.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -591.174887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.174887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.174887 (E_RNA) where: Base-Base interactions energy: -411.379 where: short stacking energy: -178.679 Base-Backbone interact. energy: -1.227 local terms energy: -178.568451 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -43.053 flat angles P-C4'-P energy: -34.632 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -460.034839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.034839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.034839 (E_RNA) where: Base-Base interactions energy: -293.910 where: short stacking energy: -141.320 Base-Backbone interact. energy: -0.782 local terms energy: -165.342650 where: bonds (distance) C4'-P energy: -35.201 bonds (distance) P-C4' energy: -35.729 flat angles C4'-P-C4' energy: -40.572 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -30.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -447.333241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.333241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.333241 (E_RNA) where: Base-Base interactions energy: -304.793 where: short stacking energy: -120.614 Base-Backbone interact. energy: 3.219 local terms energy: -145.759031 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -33.752 flat angles C4'-P-C4' energy: -37.848 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -24.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -303.089384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.089384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.089384 (E_RNA) where: Base-Base interactions energy: -175.364 where: short stacking energy: -85.741 Base-Backbone interact. energy: -0.169 local terms energy: -127.556275 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -39.327 flat angles C4'-P-C4' energy: -37.835 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -9.227 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: 4 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -377.600316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.600316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.600316 (E_RNA) where: Base-Base interactions energy: -236.557 where: short stacking energy: -111.779 Base-Backbone interact. energy: -0.051 local terms energy: -140.992135 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -39.162 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -25.158 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: 9 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -703.173642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.173642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.173642 (E_RNA) where: Base-Base interactions energy: -485.949 where: short stacking energy: -203.106 Base-Backbone interact. energy: 0.247 local terms energy: -217.471159 where: bonds (distance) C4'-P energy: -41.985 bonds (distance) P-C4' energy: -43.637 flat angles C4'-P-C4' energy: -43.215 flat angles P-C4'-P energy: -29.854 tors. eta vs tors. theta energy: -58.780 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: 2, replica: 7 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -666.083386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.083386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.083386 (E_RNA) where: Base-Base interactions energy: -451.362 where: short stacking energy: -196.011 Base-Backbone interact. energy: 0.245 local terms energy: -214.967208 where: bonds (distance) C4'-P energy: -38.146 bonds (distance) P-C4' energy: -41.102 flat angles C4'-P-C4' energy: -49.644 flat angles P-C4'-P energy: -30.393 tors. eta vs tors. theta energy: -55.681 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: 8 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -663.205630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.205630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.205630 (E_RNA) where: Base-Base interactions energy: -477.393 where: short stacking energy: -195.259 Base-Backbone interact. energy: -0.605 local terms energy: -185.207994 where: bonds (distance) C4'-P energy: -30.187 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -37.178 flat angles P-C4'-P energy: -31.068 tors. eta vs tors. theta energy: -56.983 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: 6 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -644.608757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.608757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.608757 (E_RNA) where: Base-Base interactions energy: -442.757 where: short stacking energy: -194.754 Base-Backbone interact. energy: -0.789 local terms energy: -201.062928 where: bonds (distance) C4'-P energy: -39.038 bonds (distance) P-C4' energy: -41.714 flat angles C4'-P-C4' energy: -38.666 flat angles P-C4'-P energy: -29.552 tors. eta vs tors. theta energy: -52.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -617.385012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.385012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.385012 (E_RNA) where: Base-Base interactions energy: -437.092 where: short stacking energy: -191.277 Base-Backbone interact. energy: 0.712 local terms energy: -181.005078 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -39.793 flat angles P-C4'-P energy: -30.091 tors. eta vs tors. theta energy: -54.138 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: 10 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -609.428136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.428136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.428136 (E_RNA) where: Base-Base interactions energy: -426.762 where: short stacking energy: -167.916 Base-Backbone interact. energy: -0.949 local terms energy: -181.716662 where: bonds (distance) C4'-P energy: -30.158 bonds (distance) P-C4' energy: -34.227 flat angles C4'-P-C4' energy: -40.209 flat angles P-C4'-P energy: -28.204 tors. eta vs tors. theta energy: -48.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -489.489560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.489560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.489560 (E_RNA) where: Base-Base interactions energy: -327.448 where: short stacking energy: -145.095 Base-Backbone interact. energy: 1.555 local terms energy: -163.595823 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -28.947 tors. eta vs tors. theta energy: -43.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -449.344761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.344761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.344761 (E_RNA) where: Base-Base interactions energy: -299.655 where: short stacking energy: -124.629 Base-Backbone interact. energy: -0.759 local terms energy: -148.931035 where: bonds (distance) C4'-P energy: -34.057 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -33.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -412.303130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.303130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.303130 (E_RNA) where: Base-Base interactions energy: -265.170 where: short stacking energy: -113.537 Base-Backbone interact. energy: -0.272 local terms energy: -146.860918 where: bonds (distance) C4'-P energy: -34.836 bonds (distance) P-C4' energy: -38.153 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -22.029 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: 1 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -269.619255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.619255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.619255 (E_RNA) where: Base-Base interactions energy: -141.751 where: short stacking energy: -90.440 Base-Backbone interact. energy: 0.984 local terms energy: -128.852192 where: bonds (distance) C4'-P energy: -33.823 bonds (distance) P-C4' energy: -37.619 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -7.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -699.308083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.308083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.308083 (E_RNA) where: Base-Base interactions energy: -491.606 where: short stacking energy: -204.078 Base-Backbone interact. energy: -2.429 local terms energy: -205.273863 where: bonds (distance) C4'-P energy: -40.678 bonds (distance) P-C4' energy: -34.476 flat angles C4'-P-C4' energy: -48.042 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -55.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -661.884618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.884618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.884618 (E_RNA) where: Base-Base interactions energy: -466.584 where: short stacking energy: -203.213 Base-Backbone interact. energy: -1.157 local terms energy: -194.143558 where: bonds (distance) C4'-P energy: -36.873 bonds (distance) P-C4' energy: -39.496 flat angles C4'-P-C4' energy: -35.314 flat angles P-C4'-P energy: -28.706 tors. eta vs tors. theta energy: -53.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -644.830712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.830712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.830712 (E_RNA) where: Base-Base interactions energy: -444.746 where: short stacking energy: -192.177 Base-Backbone interact. energy: -1.076 local terms energy: -199.008444 where: bonds (distance) C4'-P energy: -36.564 bonds (distance) P-C4' energy: -39.147 flat angles C4'-P-C4' energy: -42.112 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -54.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -632.342712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.342712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.342712 (E_RNA) where: Base-Base interactions energy: -447.852 where: short stacking energy: -175.902 Base-Backbone interact. energy: 1.850 local terms energy: -186.341095 where: bonds (distance) C4'-P energy: -33.876 bonds (distance) P-C4' energy: -38.046 flat angles C4'-P-C4' energy: -36.330 flat angles P-C4'-P energy: -28.336 tors. eta vs tors. theta energy: -49.753 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: 3 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -618.515774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.515774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.515774 (E_RNA) where: Base-Base interactions energy: -428.079 where: short stacking energy: -179.372 Base-Backbone interact. energy: -1.550 local terms energy: -188.886430 where: bonds (distance) C4'-P energy: -38.903 bonds (distance) P-C4' energy: -33.300 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -31.803 tors. eta vs tors. theta energy: -49.927 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: 6, replica: 10 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -602.457216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.457216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.457216 (E_RNA) where: Base-Base interactions energy: -435.863 where: short stacking energy: -176.668 Base-Backbone interact. energy: 0.147 local terms energy: -166.741116 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -40.163 flat angles P-C4'-P energy: -21.470 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: 7, replica: 5 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -491.220099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.220099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.220099 (E_RNA) where: Base-Base interactions energy: -332.704 where: short stacking energy: -139.240 Base-Backbone interact. energy: -0.794 local terms energy: -157.722069 where: bonds (distance) C4'-P energy: -37.184 bonds (distance) P-C4' energy: -35.821 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -39.132 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: 2 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -444.976156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.976156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.976156 (E_RNA) where: Base-Base interactions energy: -293.628 where: short stacking energy: -137.278 Base-Backbone interact. energy: -2.198 local terms energy: -149.149733 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -32.451 flat angles C4'-P-C4' energy: -40.764 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -30.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -386.970408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.970408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.970408 (E_RNA) where: Base-Base interactions energy: -235.712 where: short stacking energy: -106.641 Base-Backbone interact. energy: 0.145 local terms energy: -151.403090 where: bonds (distance) C4'-P energy: -35.009 bonds (distance) P-C4' energy: -37.316 flat angles C4'-P-C4' energy: -37.371 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -20.916 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: 1 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -271.400938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.400938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.400938 (E_RNA) where: Base-Base interactions energy: -148.142 where: short stacking energy: -80.031 Base-Backbone interact. energy: -1.302 local terms energy: -121.957268 where: bonds (distance) C4'-P energy: -34.740 bonds (distance) P-C4' energy: -33.508 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: -11.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -692.256917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.256917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.256917 (E_RNA) where: Base-Base interactions energy: -479.405 where: short stacking energy: -198.335 Base-Backbone interact. energy: 1.025 local terms energy: -213.876380 where: bonds (distance) C4'-P energy: -41.222 bonds (distance) P-C4' energy: -37.499 flat angles C4'-P-C4' energy: -42.662 flat angles P-C4'-P energy: -30.146 tors. eta vs tors. theta energy: -62.347 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: 8 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -666.153176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.153176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.153176 (E_RNA) where: Base-Base interactions energy: -464.822 where: short stacking energy: -197.139 Base-Backbone interact. energy: -0.181 local terms energy: -201.150118 where: bonds (distance) C4'-P energy: -32.409 bonds (distance) P-C4' energy: -41.504 flat angles C4'-P-C4' energy: -43.393 flat angles P-C4'-P energy: -28.395 tors. eta vs tors. theta energy: -55.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -645.024824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.024824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.024824 (E_RNA) where: Base-Base interactions energy: -449.501 where: short stacking energy: -188.087 Base-Backbone interact. energy: 2.254 local terms energy: -197.777589 where: bonds (distance) C4'-P energy: -35.066 bonds (distance) P-C4' energy: -41.522 flat angles C4'-P-C4' energy: -36.899 flat angles P-C4'-P energy: -34.046 tors. eta vs tors. theta energy: -50.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -641.740356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.740356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.740356 (E_RNA) where: Base-Base interactions energy: -446.675 where: short stacking energy: -189.272 Base-Backbone interact. energy: -0.405 local terms energy: -194.660203 where: bonds (distance) C4'-P energy: -35.869 bonds (distance) P-C4' energy: -38.672 flat angles C4'-P-C4' energy: -40.249 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -53.841 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: 10 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -631.989421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.989421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.989421 (E_RNA) where: Base-Base interactions energy: -444.663 where: short stacking energy: -187.647 Base-Backbone interact. energy: 0.191 local terms energy: -187.517896 where: bonds (distance) C4'-P energy: -31.520 bonds (distance) P-C4' energy: -39.441 flat angles C4'-P-C4' energy: -40.783 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -610.565960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.565960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.565960 (E_RNA) where: Base-Base interactions energy: -427.040 where: short stacking energy: -170.682 Base-Backbone interact. energy: -0.902 local terms energy: -182.623735 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -41.386 flat angles C4'-P-C4' energy: -41.784 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -46.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -491.717163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.717163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.717163 (E_RNA) where: Base-Base interactions energy: -338.251 where: short stacking energy: -155.344 Base-Backbone interact. energy: 0.969 local terms energy: -154.435430 where: bonds (distance) C4'-P energy: -31.652 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -37.745 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -41.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -455.815908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.815908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.815908 (E_RNA) where: Base-Base interactions energy: -299.139 where: short stacking energy: -133.399 Base-Backbone interact. energy: -0.363 local terms energy: -156.314156 where: bonds (distance) C4'-P energy: -37.273 bonds (distance) P-C4' energy: -32.432 flat angles C4'-P-C4' energy: -37.103 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -29.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -418.907978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.907978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.907978 (E_RNA) where: Base-Base interactions energy: -278.898 where: short stacking energy: -106.934 Base-Backbone interact. energy: 0.670 local terms energy: -140.680256 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -39.681 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -10.935 tors. eta vs tors. theta energy: -30.497 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: 10, replica: 1 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -249.936624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.936624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.936624 (E_RNA) where: Base-Base interactions energy: -138.106 where: short stacking energy: -75.541 Base-Backbone interact. energy: -1.572 local terms energy: -110.258151 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -40.375 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: 0.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -692.800835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.800835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.800835 (E_RNA) where: Base-Base interactions energy: -484.582 where: short stacking energy: -196.757 Base-Backbone interact. energy: -0.013 local terms energy: -208.205848 where: bonds (distance) C4'-P energy: -36.200 bonds (distance) P-C4' energy: -39.536 flat angles C4'-P-C4' energy: -42.130 flat angles P-C4'-P energy: -37.280 tors. eta vs tors. theta energy: -53.060 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: 2, replica: 6 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -658.507410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.507410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.507410 (E_RNA) where: Base-Base interactions energy: -456.940 where: short stacking energy: -195.323 Base-Backbone interact. energy: -0.240 local terms energy: -201.327176 where: bonds (distance) C4'-P energy: -38.566 bonds (distance) P-C4' energy: -42.109 flat angles C4'-P-C4' energy: -42.373 flat angles P-C4'-P energy: -29.691 tors. eta vs tors. theta energy: -48.588 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: 3, replica: 8 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -650.043153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.043153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.043153 (E_RNA) where: Base-Base interactions energy: -464.097 where: short stacking energy: -180.930 Base-Backbone interact. energy: -1.263 local terms energy: -184.682903 where: bonds (distance) C4'-P energy: -33.409 bonds (distance) P-C4' energy: -38.887 flat angles C4'-P-C4' energy: -39.195 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -53.038 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: 389 Temperature: 1.050000 Total energy: -641.096042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.096042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.096042 (E_RNA) where: Base-Base interactions energy: -446.284 where: short stacking energy: -180.871 Base-Backbone interact. energy: -1.510 local terms energy: -193.301533 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -42.067 flat angles C4'-P-C4' energy: -42.331 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -52.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -630.367680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.367680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.367680 (E_RNA) where: Base-Base interactions energy: -436.693 where: short stacking energy: -187.850 Base-Backbone interact. energy: -0.846 local terms energy: -192.829135 where: bonds (distance) C4'-P energy: -39.418 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -43.065 flat angles P-C4'-P energy: -29.666 tors. eta vs tors. theta energy: -51.984 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: 3 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -609.939691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.939691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.939691 (E_RNA) where: Base-Base interactions energy: -433.480 where: short stacking energy: -176.499 Base-Backbone interact. energy: -1.090 local terms energy: -175.370191 where: bonds (distance) C4'-P energy: -33.220 bonds (distance) P-C4' energy: -34.420 flat angles C4'-P-C4' energy: -35.876 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -46.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -490.886844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.886844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.886844 (E_RNA) where: Base-Base interactions energy: -335.333 where: short stacking energy: -134.879 Base-Backbone interact. energy: -0.481 local terms energy: -155.072528 where: bonds (distance) C4'-P energy: -35.064 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -36.309 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -30.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -485.160812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.160812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.160812 (E_RNA) where: Base-Base interactions energy: -331.737 where: short stacking energy: -140.320 Base-Backbone interact. energy: -0.353 local terms energy: -153.070619 where: bonds (distance) C4'-P energy: -29.619 bonds (distance) P-C4' energy: -33.220 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -40.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -392.504402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.504402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.504402 (E_RNA) where: Base-Base interactions energy: -260.653 where: short stacking energy: -120.073 Base-Backbone interact. energy: -0.105 local terms energy: -131.746563 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -26.621 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: 10, replica: 1 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -268.214336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.214336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.214336 (E_RNA) where: Base-Base interactions energy: -150.582 where: short stacking energy: -84.702 Base-Backbone interact. energy: 1.515 local terms energy: -119.147173 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -36.668 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -10.764 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: 1, replica: 9 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -689.902887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.902887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.902887 (E_RNA) where: Base-Base interactions energy: -490.182 where: short stacking energy: -202.663 Base-Backbone interact. energy: -0.201 local terms energy: -199.520235 where: bonds (distance) C4'-P energy: -41.907 bonds (distance) P-C4' energy: -41.679 flat angles C4'-P-C4' energy: -37.382 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -58.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -677.346936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.346936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.346936 (E_RNA) where: Base-Base interactions energy: -467.845 where: short stacking energy: -206.681 Base-Backbone interact. energy: -0.365 local terms energy: -209.136271 where: bonds (distance) C4'-P energy: -39.310 bonds (distance) P-C4' energy: -35.742 flat angles C4'-P-C4' energy: -46.545 flat angles P-C4'-P energy: -31.638 tors. eta vs tors. theta energy: -55.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -656.894368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.894368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.894368 (E_RNA) where: Base-Base interactions energy: -455.058 where: short stacking energy: -200.269 Base-Backbone interact. energy: -1.288 local terms energy: -200.548240 where: bonds (distance) C4'-P energy: -38.631 bonds (distance) P-C4' energy: -33.864 flat angles C4'-P-C4' energy: -48.288 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -55.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -656.068463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.068463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.068463 (E_RNA) where: Base-Base interactions energy: -463.450 where: short stacking energy: -196.295 Base-Backbone interact. energy: -0.284 local terms energy: -192.334369 where: bonds (distance) C4'-P energy: -35.735 bonds (distance) P-C4' energy: -37.706 flat angles C4'-P-C4' energy: -41.316 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -52.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -625.815129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.815129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.815129 (E_RNA) where: Base-Base interactions energy: -451.610 where: short stacking energy: -181.362 Base-Backbone interact. energy: 0.534 local terms energy: -174.738848 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -41.950 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -47.906 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: 7 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -621.089714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.089714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.089714 (E_RNA) where: Base-Base interactions energy: -430.730 where: short stacking energy: -177.269 Base-Backbone interact. energy: -0.309 local terms energy: -190.050582 where: bonds (distance) C4'-P energy: -36.157 bonds (distance) P-C4' energy: -37.271 flat angles C4'-P-C4' energy: -46.037 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -48.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -476.279242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.279242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.279242 (E_RNA) where: Base-Base interactions energy: -322.003 where: short stacking energy: -140.763 Base-Backbone interact. energy: -0.729 local terms energy: -153.547052 where: bonds (distance) C4'-P energy: -33.340 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -37.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -474.966695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.966695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.966695 (E_RNA) where: Base-Base interactions energy: -320.176 where: short stacking energy: -138.407 Base-Backbone interact. energy: -0.451 local terms energy: -154.340063 where: bonds (distance) C4'-P energy: -32.290 bonds (distance) P-C4' energy: -32.371 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -24.160 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: 9, replica: 4 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -390.526661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.526661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.526661 (E_RNA) where: Base-Base interactions energy: -252.803 where: short stacking energy: -116.132 Base-Backbone interact. energy: -1.255 local terms energy: -136.468126 where: bonds (distance) C4'-P energy: -30.663 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -36.078 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -29.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -293.008813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.008813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.008813 (E_RNA) where: Base-Base interactions energy: -158.029 where: short stacking energy: -83.778 Base-Backbone interact. energy: -0.281 local terms energy: -134.698657 where: bonds (distance) C4'-P energy: -37.786 bonds (distance) P-C4' energy: -32.280 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -12.491 tors. eta vs tors. theta energy: -19.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -725.535953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.535953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.535953 (E_RNA) where: Base-Base interactions energy: -514.639 where: short stacking energy: -218.640 Base-Backbone interact. energy: -1.312 local terms energy: -209.584151 where: bonds (distance) C4'-P energy: -37.410 bonds (distance) P-C4' energy: -35.468 flat angles C4'-P-C4' energy: -45.582 flat angles P-C4'-P energy: -33.676 tors. eta vs tors. theta energy: -57.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -672.344838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.344838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.344838 (E_RNA) where: Base-Base interactions energy: -473.496 where: short stacking energy: -212.690 Base-Backbone interact. energy: -1.594 local terms energy: -197.254842 where: bonds (distance) C4'-P energy: -31.011 bonds (distance) P-C4' energy: -37.323 flat angles C4'-P-C4' energy: -41.470 flat angles P-C4'-P energy: -29.871 tors. eta vs tors. theta energy: -57.579 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: 8 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -645.840247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.840247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.840247 (E_RNA) where: Base-Base interactions energy: -450.639 where: short stacking energy: -176.389 Base-Backbone interact. energy: -0.666 local terms energy: -194.535235 where: bonds (distance) C4'-P energy: -32.959 bonds (distance) P-C4' energy: -44.718 flat angles C4'-P-C4' energy: -38.643 flat angles P-C4'-P energy: -33.089 tors. eta vs tors. theta energy: -45.126 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: 3 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -631.979109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.979109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.979109 (E_RNA) where: Base-Base interactions energy: -450.160 where: short stacking energy: -177.525 Base-Backbone interact. energy: -1.184 local terms energy: -180.634516 where: bonds (distance) C4'-P energy: -36.059 bonds (distance) P-C4' energy: -36.208 flat angles C4'-P-C4' energy: -39.652 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -43.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -624.821272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.821272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.821272 (E_RNA) where: Base-Base interactions energy: -429.891 where: short stacking energy: -183.656 Base-Backbone interact. energy: -0.088 local terms energy: -194.842110 where: bonds (distance) C4'-P energy: -34.662 bonds (distance) P-C4' energy: -39.541 flat angles C4'-P-C4' energy: -40.301 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -57.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -625.151461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.151461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.151461 (E_RNA) where: Base-Base interactions energy: -444.751 where: short stacking energy: -174.377 Base-Backbone interact. energy: -0.361 local terms energy: -180.039715 where: bonds (distance) C4'-P energy: -33.237 bonds (distance) P-C4' energy: -40.153 flat angles C4'-P-C4' energy: -40.242 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -44.217 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: 7, replica: 2 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -492.856388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.856388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.856388 (E_RNA) where: Base-Base interactions energy: -331.795 where: short stacking energy: -143.063 Base-Backbone interact. energy: -0.286 local terms energy: -160.775796 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -37.600 flat angles C4'-P-C4' energy: -34.371 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -37.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -471.985311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.985311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.985311 (E_RNA) where: Base-Base interactions energy: -315.400 where: short stacking energy: -139.380 Base-Backbone interact. energy: -0.350 local terms energy: -156.235209 where: bonds (distance) C4'-P energy: -32.327 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -29.094 tors. eta vs tors. theta energy: -37.128 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: 4 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -407.982797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.982797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.982797 (E_RNA) where: Base-Base interactions energy: -267.756 where: short stacking energy: -103.188 Base-Backbone interact. energy: -1.900 local terms energy: -138.326610 where: bonds (distance) C4'-P energy: -32.364 bonds (distance) P-C4' energy: -37.584 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -15.590 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: 1 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -271.020070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.020070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.020070 (E_RNA) where: Base-Base interactions energy: -150.162 where: short stacking energy: -81.594 Base-Backbone interact. energy: -1.036 local terms energy: -119.821446 where: bonds (distance) C4'-P energy: -37.110 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -5.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -711.875283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.875283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.875283 (E_RNA) where: Base-Base interactions energy: -498.811 where: short stacking energy: -193.274 Base-Backbone interact. energy: -1.502 local terms energy: -211.562707 where: bonds (distance) C4'-P energy: -39.616 bonds (distance) P-C4' energy: -41.452 flat angles C4'-P-C4' energy: -43.999 flat angles P-C4'-P energy: -27.861 tors. eta vs tors. theta energy: -58.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -669.805172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.805172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.805172 (E_RNA) where: Base-Base interactions energy: -471.916 where: short stacking energy: -199.211 Base-Backbone interact. energy: -1.498 local terms energy: -196.390836 where: bonds (distance) C4'-P energy: -43.165 bonds (distance) P-C4' energy: -35.659 flat angles C4'-P-C4' energy: -39.420 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -53.136 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: 3 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -656.104982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.104982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.104982 (E_RNA) where: Base-Base interactions energy: -460.482 where: short stacking energy: -182.059 Base-Backbone interact. energy: -1.232 local terms energy: -194.390761 where: bonds (distance) C4'-P energy: -35.785 bonds (distance) P-C4' energy: -39.103 flat angles C4'-P-C4' energy: -42.160 flat angles P-C4'-P energy: -28.655 tors. eta vs tors. theta energy: -48.688 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: 392 Temperature: 1.050000 Total energy: -637.944556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.944556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.944556 (E_RNA) where: Base-Base interactions energy: -445.829 where: short stacking energy: -179.563 Base-Backbone interact. energy: 0.831 local terms energy: -192.945876 where: bonds (distance) C4'-P energy: -39.694 bonds (distance) P-C4' energy: -37.905 flat angles C4'-P-C4' energy: -44.560 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -48.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -645.829445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.829445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.829445 (E_RNA) where: Base-Base interactions energy: -442.140 where: short stacking energy: -203.498 Base-Backbone interact. energy: -0.143 local terms energy: -203.546848 where: bonds (distance) C4'-P energy: -33.695 bonds (distance) P-C4' energy: -38.533 flat angles C4'-P-C4' energy: -43.539 flat angles P-C4'-P energy: -31.598 tors. eta vs tors. theta energy: -56.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -605.512242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.512242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.512242 (E_RNA) where: Base-Base interactions energy: -412.865 where: short stacking energy: -168.294 Base-Backbone interact. energy: -0.031 local terms energy: -192.615661 where: bonds (distance) C4'-P energy: -37.537 bonds (distance) P-C4' energy: -39.886 flat angles C4'-P-C4' energy: -35.710 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -53.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -484.454747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.454747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.454747 (E_RNA) where: Base-Base interactions energy: -326.257 where: short stacking energy: -164.350 Base-Backbone interact. energy: -0.713 local terms energy: -157.485595 where: bonds (distance) C4'-P energy: -29.544 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -36.057 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -43.936 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: 8, replica: 2 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -454.014545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.014545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.014545 (E_RNA) where: Base-Base interactions energy: -294.299 where: short stacking energy: -148.820 Base-Backbone interact. energy: 0.371 local terms energy: -160.086775 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -36.666 flat angles C4'-P-C4' energy: -35.775 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -39.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -408.698104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.698104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.698104 (E_RNA) where: Base-Base interactions energy: -272.417 where: short stacking energy: -127.213 Base-Backbone interact. energy: -0.585 local terms energy: -135.696475 where: bonds (distance) C4'-P energy: -35.548 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -21.568 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: 10, replica: 1 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -281.032594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.032594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.032594 (E_RNA) where: Base-Base interactions energy: -155.184 where: short stacking energy: -86.386 Base-Backbone interact. energy: -0.321 local terms energy: -125.528111 where: bonds (distance) C4'-P energy: -32.265 bonds (distance) P-C4' energy: -32.749 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: -13.404 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: 9 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -708.215321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.215321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.215321 (E_RNA) where: Base-Base interactions energy: -491.323 where: short stacking energy: -204.146 Base-Backbone interact. energy: -0.762 local terms energy: -216.130092 where: bonds (distance) C4'-P energy: -37.109 bonds (distance) P-C4' energy: -40.341 flat angles C4'-P-C4' energy: -49.996 flat angles P-C4'-P energy: -27.867 tors. eta vs tors. theta energy: -60.817 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: 3 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -663.703968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.703968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.703968 (E_RNA) where: Base-Base interactions energy: -454.319 where: short stacking energy: -178.044 Base-Backbone interact. energy: 1.051 local terms energy: -210.435864 where: bonds (distance) C4'-P energy: -42.402 bonds (distance) P-C4' energy: -37.236 flat angles C4'-P-C4' energy: -40.746 flat angles P-C4'-P energy: -36.273 tors. eta vs tors. theta energy: -53.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -653.344495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.344495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.344495 (E_RNA) where: Base-Base interactions energy: -476.358 where: short stacking energy: -199.030 Base-Backbone interact. energy: 3.038 local terms energy: -180.024340 where: bonds (distance) C4'-P energy: -37.603 bonds (distance) P-C4' energy: -32.592 flat angles C4'-P-C4' energy: -43.534 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -45.973 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: 7 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -675.005796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.005796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.005796 (E_RNA) where: Base-Base interactions energy: -481.203 where: short stacking energy: -197.578 Base-Backbone interact. energy: -0.236 local terms energy: -193.566808 where: bonds (distance) C4'-P energy: -39.693 bonds (distance) P-C4' energy: -35.683 flat angles C4'-P-C4' energy: -43.562 flat angles P-C4'-P energy: -17.898 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: 5, replica: 8 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -614.531202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.531202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.531202 (E_RNA) where: Base-Base interactions energy: -425.032 where: short stacking energy: -176.287 Base-Backbone interact. energy: -0.052 local terms energy: -189.446392 where: bonds (distance) C4'-P energy: -36.008 bonds (distance) P-C4' energy: -37.001 flat angles C4'-P-C4' energy: -41.186 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -48.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -605.483065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.483065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.483065 (E_RNA) where: Base-Base interactions energy: -415.941 where: short stacking energy: -162.537 Base-Backbone interact. energy: -0.426 local terms energy: -189.116216 where: bonds (distance) C4'-P energy: -32.396 bonds (distance) P-C4' energy: -44.468 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -51.085 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: 5 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -486.311322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.311322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.311322 (E_RNA) where: Base-Base interactions energy: -318.230 where: short stacking energy: -146.661 Base-Backbone interact. energy: 1.161 local terms energy: -169.242069 where: bonds (distance) C4'-P energy: -32.123 bonds (distance) P-C4' energy: -38.034 flat angles C4'-P-C4' energy: -37.231 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -34.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -482.260768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.260768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.260768 (E_RNA) where: Base-Base interactions energy: -315.451 where: short stacking energy: -136.432 Base-Backbone interact. energy: -0.286 local terms energy: -166.523568 where: bonds (distance) C4'-P energy: -35.683 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -40.235 flat angles P-C4'-P energy: -27.552 tors. eta vs tors. theta energy: -36.917 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: 9, replica: 4 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -431.720875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.720875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.720875 (E_RNA) where: Base-Base interactions energy: -293.364 where: short stacking energy: -133.322 Base-Backbone interact. energy: -0.203 local terms energy: -138.154370 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -35.711 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -28.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -270.490480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.490480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.490480 (E_RNA) where: Base-Base interactions energy: -142.893 where: short stacking energy: -85.133 Base-Backbone interact. energy: -0.218 local terms energy: -127.379107 where: bonds (distance) C4'-P energy: -41.598 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -39.285 flat angles P-C4'-P energy: -10.138 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: 1, replica: 9 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -689.278438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.278438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.278438 (E_RNA) where: Base-Base interactions energy: -493.984 where: short stacking energy: -201.206 Base-Backbone interact. energy: -0.598 local terms energy: -194.696409 where: bonds (distance) C4'-P energy: -30.790 bonds (distance) P-C4' energy: -37.492 flat angles C4'-P-C4' energy: -45.181 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -56.911 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: 3 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -683.097505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.097505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.097505 (E_RNA) where: Base-Base interactions energy: -483.245 where: short stacking energy: -208.761 Base-Backbone interact. energy: 0.177 local terms energy: -200.029570 where: bonds (distance) C4'-P energy: -33.091 bonds (distance) P-C4' energy: -42.299 flat angles C4'-P-C4' energy: -41.103 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -56.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -660.902873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.902873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.902873 (E_RNA) where: Base-Base interactions energy: -468.048 where: short stacking energy: -178.865 Base-Backbone interact. energy: 0.499 local terms energy: -193.353448 where: bonds (distance) C4'-P energy: -36.850 bonds (distance) P-C4' energy: -33.575 flat angles C4'-P-C4' energy: -43.994 flat angles P-C4'-P energy: -29.933 tors. eta vs tors. theta energy: -49.001 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: 6 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -632.566224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.566224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.566224 (E_RNA) where: Base-Base interactions energy: -447.657 where: short stacking energy: -175.189 Base-Backbone interact. energy: 0.726 local terms energy: -185.636044 where: bonds (distance) C4'-P energy: -30.001 bonds (distance) P-C4' energy: -33.412 flat angles C4'-P-C4' energy: -42.492 flat angles P-C4'-P energy: -30.542 tors. eta vs tors. theta energy: -49.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -620.367157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.367157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.367157 (E_RNA) where: Base-Base interactions energy: -436.766 where: short stacking energy: -183.281 Base-Backbone interact. energy: -0.827 local terms energy: -182.774767 where: bonds (distance) C4'-P energy: -29.039 bonds (distance) P-C4' energy: -32.956 flat angles C4'-P-C4' energy: -37.411 flat angles P-C4'-P energy: -33.897 tors. eta vs tors. theta energy: -49.471 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: 8 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -625.342837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.342837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.342837 (E_RNA) where: Base-Base interactions energy: -429.195 where: short stacking energy: -174.860 Base-Backbone interact. energy: -0.906 local terms energy: -195.241652 where: bonds (distance) C4'-P energy: -40.044 bonds (distance) P-C4' energy: -38.779 flat angles C4'-P-C4' energy: -41.398 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -48.584 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: 5 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -488.879080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.879080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.879080 (E_RNA) where: Base-Base interactions energy: -325.014 where: short stacking energy: -151.743 Base-Backbone interact. energy: 1.396 local terms energy: -165.260792 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -39.462 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -44.325 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: 2 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -461.677519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.677519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.677519 (E_RNA) where: Base-Base interactions energy: -294.430 where: short stacking energy: -135.599 Base-Backbone interact. energy: -0.553 local terms energy: -166.693709 where: bonds (distance) C4'-P energy: -36.961 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -38.604 flat angles P-C4'-P energy: -25.620 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: 9, replica: 4 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -466.200791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.200791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.200791 (E_RNA) where: Base-Base interactions energy: -317.663 where: short stacking energy: -140.731 Base-Backbone interact. energy: 1.961 local terms energy: -150.498839 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -31.694 flat angles C4'-P-C4' energy: -35.396 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -28.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -292.334415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.334415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.334415 (E_RNA) where: Base-Base interactions energy: -176.528 where: short stacking energy: -83.291 Base-Backbone interact. energy: -0.779 local terms energy: -115.027650 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -14.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -703.999854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.999854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.999854 (E_RNA) where: Base-Base interactions energy: -489.173 where: short stacking energy: -203.376 Base-Backbone interact. energy: -1.401 local terms energy: -213.426011 where: bonds (distance) C4'-P energy: -40.783 bonds (distance) P-C4' energy: -44.893 flat angles C4'-P-C4' energy: -42.255 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -58.122 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: 395 Temperature: 0.950000 Total energy: -678.661562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.661562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.661562 (E_RNA) where: Base-Base interactions energy: -478.236 where: short stacking energy: -193.254 Base-Backbone interact. energy: -1.363 local terms energy: -199.062213 where: bonds (distance) C4'-P energy: -40.821 bonds (distance) P-C4' energy: -33.787 flat angles C4'-P-C4' energy: -42.546 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -55.421 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: 7 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -655.042750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.042750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.042750 (E_RNA) where: Base-Base interactions energy: -462.706 where: short stacking energy: -181.570 Base-Backbone interact. energy: -0.703 local terms energy: -191.634396 where: bonds (distance) C4'-P energy: -37.461 bonds (distance) P-C4' energy: -36.815 flat angles C4'-P-C4' energy: -35.771 flat angles P-C4'-P energy: -29.206 tors. eta vs tors. theta energy: -52.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -635.719058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.719058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.719058 (E_RNA) where: Base-Base interactions energy: -452.535 where: short stacking energy: -189.841 Base-Backbone interact. energy: -0.507 local terms energy: -182.676630 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -32.864 flat angles C4'-P-C4' energy: -45.455 flat angles P-C4'-P energy: -28.457 tors. eta vs tors. theta energy: -51.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -627.700412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.700412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.700412 (E_RNA) where: Base-Base interactions energy: -432.293 where: short stacking energy: -173.860 Base-Backbone interact. energy: -0.107 local terms energy: -195.300288 where: bonds (distance) C4'-P energy: -39.680 bonds (distance) P-C4' energy: -37.356 flat angles C4'-P-C4' energy: -41.608 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -620.049286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.049286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.049286 (E_RNA) where: Base-Base interactions energy: -422.876 where: short stacking energy: -168.603 Base-Backbone interact. energy: -1.493 local terms energy: -195.681066 where: bonds (distance) C4'-P energy: -40.732 bonds (distance) P-C4' energy: -36.982 flat angles C4'-P-C4' energy: -41.685 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -50.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -517.574221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.574221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.574221 (E_RNA) where: Base-Base interactions energy: -344.045 where: short stacking energy: -152.970 Base-Backbone interact. energy: -1.115 local terms energy: -172.414079 where: bonds (distance) C4'-P energy: -30.373 bonds (distance) P-C4' energy: -36.868 flat angles C4'-P-C4' energy: -42.166 flat angles P-C4'-P energy: -24.731 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: 8, replica: 4 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -453.289044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.289044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.289044 (E_RNA) where: Base-Base interactions energy: -313.143 where: short stacking energy: -127.120 Base-Backbone interact. energy: -0.155 local terms energy: -139.990953 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -36.818 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -20.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -443.902631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.902631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.902631 (E_RNA) where: Base-Base interactions energy: -289.146 where: short stacking energy: -125.079 Base-Backbone interact. energy: -0.888 local terms energy: -153.868275 where: bonds (distance) C4'-P energy: -35.591 bonds (distance) P-C4' energy: -32.919 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -30.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -302.574741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.574741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.574741 (E_RNA) where: Base-Base interactions energy: -177.106 where: short stacking energy: -98.084 Base-Backbone interact. energy: 0.496 local terms energy: -125.964393 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -35.125 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -13.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -702.506178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.506178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.506178 (E_RNA) where: Base-Base interactions energy: -489.424 where: short stacking energy: -206.491 Base-Backbone interact. energy: -1.235 local terms energy: -211.847293 where: bonds (distance) C4'-P energy: -39.801 bonds (distance) P-C4' energy: -42.570 flat angles C4'-P-C4' energy: -44.485 flat angles P-C4'-P energy: -31.602 tors. eta vs tors. theta energy: -53.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -678.990056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.990056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.990056 (E_RNA) where: Base-Base interactions energy: -468.330 where: short stacking energy: -191.778 Base-Backbone interact. energy: -1.799 local terms energy: -208.860856 where: bonds (distance) C4'-P energy: -40.967 bonds (distance) P-C4' energy: -39.956 flat angles C4'-P-C4' energy: -38.721 flat angles P-C4'-P energy: -32.881 tors. eta vs tors. theta energy: -56.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -654.428633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.428633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.428633 (E_RNA) where: Base-Base interactions energy: -453.642 where: short stacking energy: -185.753 Base-Backbone interact. energy: -0.652 local terms energy: -200.134648 where: bonds (distance) C4'-P energy: -35.582 bonds (distance) P-C4' energy: -37.333 flat angles C4'-P-C4' energy: -45.918 flat angles P-C4'-P energy: -28.798 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: 7 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -621.395111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.395111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.395111 (E_RNA) where: Base-Base interactions energy: -425.958 where: short stacking energy: -177.541 Base-Backbone interact. energy: 0.977 local terms energy: -196.414184 where: bonds (distance) C4'-P energy: -40.368 bonds (distance) P-C4' energy: -40.711 flat angles C4'-P-C4' energy: -37.738 flat angles P-C4'-P energy: -27.635 tors. eta vs tors. theta energy: -49.961 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: 8 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -620.651084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.651084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.651084 (E_RNA) where: Base-Base interactions energy: -440.454 where: short stacking energy: -174.233 Base-Backbone interact. energy: -0.767 local terms energy: -179.429397 where: bonds (distance) C4'-P energy: -31.649 bonds (distance) P-C4' energy: -34.539 flat angles C4'-P-C4' energy: -41.290 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -51.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -629.327087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.327087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.327087 (E_RNA) where: Base-Base interactions energy: -427.252 where: short stacking energy: -175.726 Base-Backbone interact. energy: -0.156 local terms energy: -201.919121 where: bonds (distance) C4'-P energy: -36.720 bonds (distance) P-C4' energy: -34.855 flat angles C4'-P-C4' energy: -45.690 flat angles P-C4'-P energy: -31.387 tors. eta vs tors. theta energy: -53.267 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: 7, replica: 4 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -473.954658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.954658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.954658 (E_RNA) where: Base-Base interactions energy: -327.501 where: short stacking energy: -126.653 Base-Backbone interact. energy: 0.222 local terms energy: -146.675760 where: bonds (distance) C4'-P energy: -32.896 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -34.667 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: 8, replica: 5 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -525.313379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.313379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.313379 (E_RNA) where: Base-Base interactions energy: -350.556 where: short stacking energy: -149.140 Base-Backbone interact. energy: 0.082 local terms energy: -174.838971 where: bonds (distance) C4'-P energy: -33.746 bonds (distance) P-C4' energy: -35.937 flat angles C4'-P-C4' energy: -43.529 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: -34.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -307.755206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.755206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.755206 (E_RNA) where: Base-Base interactions energy: -187.032 where: short stacking energy: -103.356 Base-Backbone interact. energy: 0.399 local terms energy: -121.122388 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -19.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -449.197469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.197469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.197469 (E_RNA) where: Base-Base interactions energy: -293.111 where: short stacking energy: -149.077 Base-Backbone interact. energy: 1.076 local terms energy: -157.162425 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -37.392 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -43.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -690.191177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.191177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.191177 (E_RNA) where: Base-Base interactions energy: -477.719 where: short stacking energy: -196.245 Base-Backbone interact. energy: -0.770 local terms energy: -211.702284 where: bonds (distance) C4'-P energy: -43.196 bonds (distance) P-C4' energy: -40.230 flat angles C4'-P-C4' energy: -45.712 flat angles P-C4'-P energy: -28.462 tors. eta vs tors. theta energy: -54.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -679.446362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.446362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.446362 (E_RNA) where: Base-Base interactions energy: -473.052 where: short stacking energy: -191.768 Base-Backbone interact. energy: -2.624 local terms energy: -203.770366 where: bonds (distance) C4'-P energy: -38.638 bonds (distance) P-C4' energy: -41.176 flat angles C4'-P-C4' energy: -39.533 flat angles P-C4'-P energy: -28.885 tors. eta vs tors. theta energy: -55.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -666.947577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.947577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.947577 (E_RNA) where: Base-Base interactions energy: -460.264 where: short stacking energy: -191.270 Base-Backbone interact. energy: 0.246 local terms energy: -206.929443 where: bonds (distance) C4'-P energy: -36.352 bonds (distance) P-C4' energy: -45.139 flat angles C4'-P-C4' energy: -44.365 flat angles P-C4'-P energy: -30.653 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -623.123163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.123163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.123163 (E_RNA) where: Base-Base interactions energy: -423.741 where: short stacking energy: -169.407 Base-Backbone interact. energy: 0.146 local terms energy: -199.527556 where: bonds (distance) C4'-P energy: -34.270 bonds (distance) P-C4' energy: -41.441 flat angles C4'-P-C4' energy: -41.508 flat angles P-C4'-P energy: -31.243 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -628.809225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.809225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.809225 (E_RNA) where: Base-Base interactions energy: -443.149 where: short stacking energy: -185.270 Base-Backbone interact. energy: 0.401 local terms energy: -186.060682 where: bonds (distance) C4'-P energy: -35.122 bonds (distance) P-C4' energy: -37.379 flat angles C4'-P-C4' energy: -41.492 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -51.159 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: 6, replica: 10 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -606.416983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.416983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.416983 (E_RNA) where: Base-Base interactions energy: -429.313 where: short stacking energy: -186.721 Base-Backbone interact. energy: -0.340 local terms energy: -176.764061 where: bonds (distance) C4'-P energy: -32.546 bonds (distance) P-C4' energy: -34.468 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -51.902 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: 7, replica: 4 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -464.230592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.230592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.230592 (E_RNA) where: Base-Base interactions energy: -314.933 where: short stacking energy: -143.118 Base-Backbone interact. energy: 0.245 local terms energy: -149.542530 where: bonds (distance) C4'-P energy: -32.024 bonds (distance) P-C4' energy: -33.438 flat angles C4'-P-C4' energy: -37.369 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -25.600 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: 5 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -524.051310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.051310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.051310 (E_RNA) where: Base-Base interactions energy: -350.773 where: short stacking energy: -137.878 Base-Backbone interact. energy: -0.562 local terms energy: -172.716659 where: bonds (distance) C4'-P energy: -31.469 bonds (distance) P-C4' energy: -36.630 flat angles C4'-P-C4' energy: -46.679 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -36.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -310.103748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.103748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.103748 (E_RNA) where: Base-Base interactions energy: -170.819 where: short stacking energy: -101.708 Base-Backbone interact. energy: 0.090 local terms energy: -139.374557 where: bonds (distance) C4'-P energy: -31.203 bonds (distance) P-C4' energy: -36.900 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -22.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -435.073165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.073165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.073165 (E_RNA) where: Base-Base interactions energy: -285.849 where: short stacking energy: -127.255 Base-Backbone interact. energy: 0.331 local terms energy: -149.555160 where: bonds (distance) C4'-P energy: -30.153 bonds (distance) P-C4' energy: -35.439 flat angles C4'-P-C4' energy: -37.849 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -29.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -692.345253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.345253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.345253 (E_RNA) where: Base-Base interactions energy: -483.502 where: short stacking energy: -208.383 Base-Backbone interact. energy: -0.754 local terms energy: -208.089989 where: bonds (distance) C4'-P energy: -42.391 bonds (distance) P-C4' energy: -35.881 flat angles C4'-P-C4' energy: -40.909 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -61.473 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: 398 Temperature: 0.950000 Total energy: -686.512392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.512392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.512392 (E_RNA) where: Base-Base interactions energy: -478.379 where: short stacking energy: -190.681 Base-Backbone interact. energy: -1.530 local terms energy: -206.603545 where: bonds (distance) C4'-P energy: -36.068 bonds (distance) P-C4' energy: -43.562 flat angles C4'-P-C4' energy: -37.128 flat angles P-C4'-P energy: -31.461 tors. eta vs tors. theta energy: -58.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -664.378372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.378372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.378372 (E_RNA) where: Base-Base interactions energy: -464.679 where: short stacking energy: -192.926 Base-Backbone interact. energy: 2.060 local terms energy: -201.759186 where: bonds (distance) C4'-P energy: -40.909 bonds (distance) P-C4' energy: -41.117 flat angles C4'-P-C4' energy: -39.309 flat angles P-C4'-P energy: -27.725 tors. eta vs tors. theta energy: -52.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -640.064207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.064207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.064207 (E_RNA) where: Base-Base interactions energy: -445.533 where: short stacking energy: -190.148 Base-Backbone interact. energy: 0.032 local terms energy: -194.563063 where: bonds (distance) C4'-P energy: -38.214 bonds (distance) P-C4' energy: -34.068 flat angles C4'-P-C4' energy: -40.182 flat angles P-C4'-P energy: -32.503 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -595.567038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.567038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.567038 (E_RNA) where: Base-Base interactions energy: -414.078 where: short stacking energy: -179.953 Base-Backbone interact. energy: 0.857 local terms energy: -182.346607 where: bonds (distance) C4'-P energy: -39.519 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -41.313 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -47.819 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: 8 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -604.534979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.534979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.534979 (E_RNA) where: Base-Base interactions energy: -410.664 where: short stacking energy: -171.801 Base-Backbone interact. energy: -0.079 local terms energy: -193.791836 where: bonds (distance) C4'-P energy: -39.160 bonds (distance) P-C4' energy: -37.935 flat angles C4'-P-C4' energy: -36.329 flat angles P-C4'-P energy: -28.287 tors. eta vs tors. theta energy: -52.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -545.090577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.090577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.090577 (E_RNA) where: Base-Base interactions energy: -378.949 where: short stacking energy: -156.412 Base-Backbone interact. energy: 1.618 local terms energy: -167.759511 where: bonds (distance) C4'-P energy: -36.781 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -36.694 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -39.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -468.268343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.268343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.268343 (E_RNA) where: Base-Base interactions energy: -305.493 where: short stacking energy: -147.622 Base-Backbone interact. energy: 0.474 local terms energy: -163.249208 where: bonds (distance) C4'-P energy: -34.720 bonds (distance) P-C4' energy: -40.333 flat angles C4'-P-C4' energy: -35.104 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -36.712 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: 398 Temperature: 1.300000 Total energy: -453.798787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.798787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.798787 (E_RNA) where: Base-Base interactions energy: -287.644 where: short stacking energy: -136.278 Base-Backbone interact. energy: 0.782 local terms energy: -166.936717 where: bonds (distance) C4'-P energy: -36.407 bonds (distance) P-C4' energy: -38.803 flat angles C4'-P-C4' energy: -39.346 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -36.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -264.375096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.375096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.375096 (E_RNA) where: Base-Base interactions energy: -150.570 where: short stacking energy: -82.071 Base-Backbone interact. energy: 7.396 local terms energy: -121.201045 where: bonds (distance) C4'-P energy: -39.322 bonds (distance) P-C4' energy: -33.081 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: 2.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -683.608377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.608377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.608377 (E_RNA) where: Base-Base interactions energy: -468.142 where: short stacking energy: -191.543 Base-Backbone interact. energy: -0.255 local terms energy: -215.211477 where: bonds (distance) C4'-P energy: -40.504 bonds (distance) P-C4' energy: -42.535 flat angles C4'-P-C4' energy: -46.023 flat angles P-C4'-P energy: -33.009 tors. eta vs tors. theta energy: -53.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -687.227839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.227839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.227839 (E_RNA) where: Base-Base interactions energy: -477.169 where: short stacking energy: -197.557 Base-Backbone interact. energy: -0.204 local terms energy: -209.855431 where: bonds (distance) C4'-P energy: -41.335 bonds (distance) P-C4' energy: -37.609 flat angles C4'-P-C4' energy: -43.223 flat angles P-C4'-P energy: -31.100 tors. eta vs tors. theta energy: -56.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -650.971609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.971609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.971609 (E_RNA) where: Base-Base interactions energy: -460.609 where: short stacking energy: -191.608 Base-Backbone interact. energy: -0.613 local terms energy: -189.749297 where: bonds (distance) C4'-P energy: -33.024 bonds (distance) P-C4' energy: -32.433 flat angles C4'-P-C4' energy: -42.285 flat angles P-C4'-P energy: -32.036 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -642.118739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.118739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.118739 (E_RNA) where: Base-Base interactions energy: -456.213 where: short stacking energy: -191.073 Base-Backbone interact. energy: -0.357 local terms energy: -185.548476 where: bonds (distance) C4'-P energy: -35.317 bonds (distance) P-C4' energy: -36.707 flat angles C4'-P-C4' energy: -40.200 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -52.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -629.851289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.851289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.851289 (E_RNA) where: Base-Base interactions energy: -430.903 where: short stacking energy: -185.837 Base-Backbone interact. energy: -0.448 local terms energy: -198.500911 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -41.442 flat angles C4'-P-C4' energy: -40.774 flat angles P-C4'-P energy: -31.089 tors. eta vs tors. theta energy: -55.545 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: 8 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -619.632150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.632150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.632150 (E_RNA) where: Base-Base interactions energy: -423.722 where: short stacking energy: -176.853 Base-Backbone interact. energy: -0.346 local terms energy: -195.563745 where: bonds (distance) C4'-P energy: -41.112 bonds (distance) P-C4' energy: -34.926 flat angles C4'-P-C4' energy: -43.766 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -54.030 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: 7, replica: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -547.235026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.235026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.235026 (E_RNA) where: Base-Base interactions energy: -378.131 where: short stacking energy: -161.205 Base-Backbone interact. energy: -0.611 local terms energy: -168.492904 where: bonds (distance) C4'-P energy: -31.108 bonds (distance) P-C4' energy: -32.446 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -48.964 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: 2 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -430.514605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.514605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.514605 (E_RNA) where: Base-Base interactions energy: -267.734 where: short stacking energy: -124.586 Base-Backbone interact. energy: 0.067 local terms energy: -162.848078 where: bonds (distance) C4'-P energy: -32.942 bonds (distance) P-C4' energy: -34.973 flat angles C4'-P-C4' energy: -38.946 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -34.499 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: 4 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -462.414655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.414655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.414655 (E_RNA) where: Base-Base interactions energy: -315.635 where: short stacking energy: -135.880 Base-Backbone interact. energy: 0.487 local terms energy: -147.266507 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -39.614 flat angles C4'-P-C4' energy: -38.155 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -27.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -270.844647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.844647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.844647 (E_RNA) where: Base-Base interactions energy: -155.925 where: short stacking energy: -94.793 Base-Backbone interact. energy: -1.375 local terms energy: -113.545473 where: bonds (distance) C4'-P energy: -32.693 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -4.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -696.765195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.765195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.765195 (E_RNA) where: Base-Base interactions energy: -483.157 where: short stacking energy: -208.127 Base-Backbone interact. energy: -0.716 local terms energy: -212.892248 where: bonds (distance) C4'-P energy: -39.797 bonds (distance) P-C4' energy: -34.522 flat angles C4'-P-C4' energy: -42.360 flat angles P-C4'-P energy: -36.945 tors. eta vs tors. theta energy: -59.268 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: 2, replica: 3 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -686.053748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.053748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.053748 (E_RNA) where: Base-Base interactions energy: -480.615 where: short stacking energy: -205.693 Base-Backbone interact. energy: -0.259 local terms energy: -205.179879 where: bonds (distance) C4'-P energy: -39.560 bonds (distance) P-C4' energy: -33.211 flat angles C4'-P-C4' energy: -43.542 flat angles P-C4'-P energy: -31.041 tors. eta vs tors. theta energy: -57.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -655.779640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.779640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.779640 (E_RNA) where: Base-Base interactions energy: -451.213 where: short stacking energy: -183.789 Base-Backbone interact. energy: -0.345 local terms energy: -204.222532 where: bonds (distance) C4'-P energy: -36.454 bonds (distance) P-C4' energy: -45.429 flat angles C4'-P-C4' energy: -43.925 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -53.312 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: 6 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -642.908519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.908519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.908519 (E_RNA) where: Base-Base interactions energy: -448.375 where: short stacking energy: -187.458 Base-Backbone interact. energy: -0.569 local terms energy: -193.964417 where: bonds (distance) C4'-P energy: -35.148 bonds (distance) P-C4' energy: -42.093 flat angles C4'-P-C4' energy: -39.805 flat angles P-C4'-P energy: -28.082 tors. eta vs tors. theta energy: -48.837 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: 10 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -635.449502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.449502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.449502 (E_RNA) where: Base-Base interactions energy: -443.774 where: short stacking energy: -172.396 Base-Backbone interact. energy: -0.609 local terms energy: -191.066096 where: bonds (distance) C4'-P energy: -32.004 bonds (distance) P-C4' energy: -40.971 flat angles C4'-P-C4' energy: -37.442 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -54.127 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: 8 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -611.462774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.462774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.462774 (E_RNA) where: Base-Base interactions energy: -429.068 where: short stacking energy: -169.504 Base-Backbone interact. energy: 2.006 local terms energy: -184.400992 where: bonds (distance) C4'-P energy: -31.859 bonds (distance) P-C4' energy: -42.690 flat angles C4'-P-C4' energy: -40.286 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -42.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -538.729317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.729317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.729317 (E_RNA) where: Base-Base interactions energy: -387.272 where: short stacking energy: -172.220 Base-Backbone interact. energy: -0.432 local terms energy: -151.025817 where: bonds (distance) C4'-P energy: -32.911 bonds (distance) P-C4' energy: -31.958 flat angles C4'-P-C4' energy: -37.633 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -37.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -477.761823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.761823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.761823 (E_RNA) where: Base-Base interactions energy: -321.269 where: short stacking energy: -160.385 Base-Backbone interact. energy: -1.620 local terms energy: -154.872760 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -41.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -430.552964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.552964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.552964 (E_RNA) where: Base-Base interactions energy: -277.940 where: short stacking energy: -114.807 Base-Backbone interact. energy: -1.244 local terms energy: -151.368606 where: bonds (distance) C4'-P energy: -36.245 bonds (distance) P-C4' energy: -32.370 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -26.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -281.538242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.538242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.538242 (E_RNA) where: Base-Base interactions energy: -161.687 where: short stacking energy: -92.163 Base-Backbone interact. energy: -0.409 local terms energy: -119.442709 where: bonds (distance) C4'-P energy: -32.349 bonds (distance) P-C4' energy: -36.777 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -5.878 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: 1, replica: 9 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -693.277835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.277835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.277835 (E_RNA) where: Base-Base interactions energy: -480.893 where: short stacking energy: -190.895 Base-Backbone interact. energy: -0.428 local terms energy: -211.956852 where: bonds (distance) C4'-P energy: -37.805 bonds (distance) P-C4' energy: -39.813 flat angles C4'-P-C4' energy: -45.406 flat angles P-C4'-P energy: -29.875 tors. eta vs tors. theta energy: -59.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -674.829155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.829155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.829155 (E_RNA) where: Base-Base interactions energy: -474.464 where: short stacking energy: -198.076 Base-Backbone interact. energy: -0.261 local terms energy: -200.104764 where: bonds (distance) C4'-P energy: -32.128 bonds (distance) P-C4' energy: -40.661 flat angles C4'-P-C4' energy: -42.651 flat angles P-C4'-P energy: -28.125 tors. eta vs tors. theta energy: -56.540 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: 7 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -664.121161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.121161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.121161 (E_RNA) where: Base-Base interactions energy: -462.873 where: short stacking energy: -189.515 Base-Backbone interact. energy: -0.043 local terms energy: -201.204779 where: bonds (distance) C4'-P energy: -42.526 bonds (distance) P-C4' energy: -38.469 flat angles C4'-P-C4' energy: -38.936 flat angles P-C4'-P energy: -28.483 tors. eta vs tors. theta energy: -52.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -642.761844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.761844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.761844 (E_RNA) where: Base-Base interactions energy: -451.819 where: short stacking energy: -178.376 Base-Backbone interact. energy: -1.190 local terms energy: -189.753202 where: bonds (distance) C4'-P energy: -36.473 bonds (distance) P-C4' energy: -41.183 flat angles C4'-P-C4' energy: -41.538 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -52.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -636.415469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.415469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.415469 (E_RNA) where: Base-Base interactions energy: -445.090 where: short stacking energy: -192.403 Base-Backbone interact. energy: -0.762 local terms energy: -190.563558 where: bonds (distance) C4'-P energy: -37.471 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -44.873 flat angles P-C4'-P energy: -30.199 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -608.504685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.504685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.504685 (E_RNA) where: Base-Base interactions energy: -422.461 where: short stacking energy: -176.178 Base-Backbone interact. energy: -0.105 local terms energy: -185.938170 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -36.838 flat angles C4'-P-C4' energy: -41.279 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -52.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -534.411894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.411894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.411894 (E_RNA) where: Base-Base interactions energy: -352.666 where: short stacking energy: -165.448 Base-Backbone interact. energy: -1.168 local terms energy: -180.577374 where: bonds (distance) C4'-P energy: -38.177 bonds (distance) P-C4' energy: -32.332 flat angles C4'-P-C4' energy: -44.229 flat angles P-C4'-P energy: -27.896 tors. eta vs tors. theta energy: -37.942 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: 4 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -481.592967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.592967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.592967 (E_RNA) where: Base-Base interactions energy: -317.530 where: short stacking energy: -129.649 Base-Backbone interact. energy: -0.159 local terms energy: -163.903963 where: bonds (distance) C4'-P energy: -37.560 bonds (distance) P-C4' energy: -31.304 flat angles C4'-P-C4' energy: -41.608 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -33.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -453.438038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.438038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.438038 (E_RNA) where: Base-Base interactions energy: -299.096 where: short stacking energy: -123.211 Base-Backbone interact. energy: -0.187 local terms energy: -154.154182 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -37.367 flat angles P-C4'-P energy: -28.376 tors. eta vs tors. theta energy: -28.258 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: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -278.667375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.667375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.667375 (E_RNA) where: Base-Base interactions energy: -148.896 where: short stacking energy: -80.254 Base-Backbone interact. energy: -0.917 local terms energy: -128.853824 where: bonds (distance) C4'-P energy: -42.481 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -12.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -682.771791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.771791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.771791 (E_RNA) where: Base-Base interactions energy: -490.357 where: short stacking energy: -186.984 Base-Backbone interact. energy: -1.190 local terms energy: -191.224531 where: bonds (distance) C4'-P energy: -34.541 bonds (distance) P-C4' energy: -34.090 flat angles C4'-P-C4' energy: -39.290 flat angles P-C4'-P energy: -33.253 tors. eta vs tors. theta energy: -50.050 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: 2, replica: 9 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -657.090972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.090972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.090972 (E_RNA) where: Base-Base interactions energy: -448.660 where: short stacking energy: -190.132 Base-Backbone interact. energy: -0.367 local terms energy: -208.063489 where: bonds (distance) C4'-P energy: -36.245 bonds (distance) P-C4' energy: -42.555 flat angles C4'-P-C4' energy: -43.399 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -58.705 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: 402 Temperature: 1.000000 Total energy: -656.138818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.138818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.138818 (E_RNA) where: Base-Base interactions energy: -449.666 where: short stacking energy: -194.411 Base-Backbone interact. energy: -1.895 local terms energy: -204.577577 where: bonds (distance) C4'-P energy: -37.270 bonds (distance) P-C4' energy: -40.528 flat angles C4'-P-C4' energy: -41.500 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -60.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -643.969054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.969054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.969054 (E_RNA) where: Base-Base interactions energy: -449.242 where: short stacking energy: -197.078 Base-Backbone interact. energy: -0.604 local terms energy: -194.122723 where: bonds (distance) C4'-P energy: -38.732 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -36.392 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -61.394 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: 6 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -624.865473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.865473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.865473 (E_RNA) where: Base-Base interactions energy: -442.719 where: short stacking energy: -181.960 Base-Backbone interact. energy: -1.067 local terms energy: -181.079935 where: bonds (distance) C4'-P energy: -36.848 bonds (distance) P-C4' energy: -38.165 flat angles C4'-P-C4' energy: -38.052 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -43.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -618.270212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.270212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.270212 (E_RNA) where: Base-Base interactions energy: -428.918 where: short stacking energy: -184.981 Base-Backbone interact. energy: -0.052 local terms energy: -189.300864 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -43.580 flat angles C4'-P-C4' energy: -36.006 flat angles P-C4'-P energy: -31.326 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -540.127862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.127862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.127862 (E_RNA) where: Base-Base interactions energy: -367.296 where: short stacking energy: -155.918 Base-Backbone interact. energy: -1.653 local terms energy: -171.178646 where: bonds (distance) C4'-P energy: -32.133 bonds (distance) P-C4' energy: -35.819 flat angles C4'-P-C4' energy: -38.241 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -40.264 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: 4 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -490.945678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.945678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.945678 (E_RNA) where: Base-Base interactions energy: -342.083 where: short stacking energy: -125.557 Base-Backbone interact. energy: -0.761 local terms energy: -148.101902 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -29.351 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: 9, replica: 2 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -455.943557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.943557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.943557 (E_RNA) where: Base-Base interactions energy: -295.408 where: short stacking energy: -126.628 Base-Backbone interact. energy: 0.199 local terms energy: -160.733875 where: bonds (distance) C4'-P energy: -32.524 bonds (distance) P-C4' energy: -36.881 flat angles C4'-P-C4' energy: -36.093 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -36.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -290.863628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.863628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.863628 (E_RNA) where: Base-Base interactions energy: -152.485 where: short stacking energy: -82.629 Base-Backbone interact. energy: -0.654 local terms energy: -137.725167 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -38.294 flat angles P-C4'-P energy: -28.334 tors. eta vs tors. theta energy: -15.708 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: 1, replica: 3 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -717.300612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.300612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.300612 (E_RNA) where: Base-Base interactions energy: -506.428 where: short stacking energy: -213.066 Base-Backbone interact. energy: -1.164 local terms energy: -209.708763 where: bonds (distance) C4'-P energy: -41.260 bonds (distance) P-C4' energy: -39.450 flat angles C4'-P-C4' energy: -40.913 flat angles P-C4'-P energy: -30.613 tors. eta vs tors. theta energy: -57.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -655.675409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.675409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.675409 (E_RNA) where: Base-Base interactions energy: -463.844 where: short stacking energy: -191.273 Base-Backbone interact. energy: 0.328 local terms energy: -192.159141 where: bonds (distance) C4'-P energy: -34.334 bonds (distance) P-C4' energy: -40.281 flat angles C4'-P-C4' energy: -38.583 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -54.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -647.756532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.756532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.756532 (E_RNA) where: Base-Base interactions energy: -452.113 where: short stacking energy: -192.687 Base-Backbone interact. energy: -0.101 local terms energy: -195.542051 where: bonds (distance) C4'-P energy: -30.112 bonds (distance) P-C4' energy: -37.846 flat angles C4'-P-C4' energy: -42.628 flat angles P-C4'-P energy: -28.424 tors. eta vs tors. theta energy: -56.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -637.506805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.506805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.506805 (E_RNA) where: Base-Base interactions energy: -455.507 where: short stacking energy: -184.248 Base-Backbone interact. energy: -1.140 local terms energy: -180.859834 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -33.951 flat angles C4'-P-C4' energy: -41.445 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -50.299 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: 7 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -639.457042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.457042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.457042 (E_RNA) where: Base-Base interactions energy: -443.980 where: short stacking energy: -187.393 Base-Backbone interact. energy: -0.544 local terms energy: -194.933663 where: bonds (distance) C4'-P energy: -33.426 bonds (distance) P-C4' energy: -42.156 flat angles C4'-P-C4' energy: -42.381 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -56.783 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: 8 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -608.251929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.251929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.251929 (E_RNA) where: Base-Base interactions energy: -438.585 where: short stacking energy: -183.761 Base-Backbone interact. energy: 0.003 local terms energy: -169.670082 where: bonds (distance) C4'-P energy: -33.091 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -54.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -532.805615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.805615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.805615 (E_RNA) where: Base-Base interactions energy: -371.062 where: short stacking energy: -164.230 Base-Backbone interact. energy: -1.066 local terms energy: -160.677355 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -32.287 flat angles C4'-P-C4' energy: -37.161 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -40.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -524.682399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.682399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.682399 (E_RNA) where: Base-Base interactions energy: -369.907 where: short stacking energy: -135.805 Base-Backbone interact. energy: -0.806 local terms energy: -153.969875 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -37.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -440.705380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.705380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.705380 (E_RNA) where: Base-Base interactions energy: -296.161 where: short stacking energy: -141.061 Base-Backbone interact. energy: 1.325 local terms energy: -145.868892 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -34.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -275.756768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.756768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.756768 (E_RNA) where: Base-Base interactions energy: -143.281 where: short stacking energy: -84.867 Base-Backbone interact. energy: -0.804 local terms energy: -131.671312 where: bonds (distance) C4'-P energy: -36.482 bonds (distance) P-C4' energy: -32.972 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -6.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -688.650472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.650472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.650472 (E_RNA) where: Base-Base interactions energy: -483.844 where: short stacking energy: -202.684 Base-Backbone interact. energy: -1.754 local terms energy: -203.052908 where: bonds (distance) C4'-P energy: -31.685 bonds (distance) P-C4' energy: -39.270 flat angles C4'-P-C4' energy: -45.463 flat angles P-C4'-P energy: -29.071 tors. eta vs tors. theta energy: -57.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -682.744727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.744727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.744727 (E_RNA) where: Base-Base interactions energy: -478.345 where: short stacking energy: -194.433 Base-Backbone interact. energy: -1.579 local terms energy: -202.821312 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -39.164 flat angles C4'-P-C4' energy: -39.238 flat angles P-C4'-P energy: -34.233 tors. eta vs tors. theta energy: -59.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -658.011654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.011654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.011654 (E_RNA) where: Base-Base interactions energy: -463.393 where: short stacking energy: -189.780 Base-Backbone interact. energy: 0.681 local terms energy: -195.299470 where: bonds (distance) C4'-P energy: -42.971 bonds (distance) P-C4' energy: -36.809 flat angles C4'-P-C4' energy: -37.951 flat angles P-C4'-P energy: -29.287 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -646.877644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.877644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.877644 (E_RNA) where: Base-Base interactions energy: -452.282 where: short stacking energy: -193.806 Base-Backbone interact. energy: -0.732 local terms energy: -193.863781 where: bonds (distance) C4'-P energy: -32.482 bonds (distance) P-C4' energy: -31.004 flat angles C4'-P-C4' energy: -39.590 flat angles P-C4'-P energy: -30.331 tors. eta vs tors. theta energy: -60.457 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: 404 Temperature: 1.100000 Total energy: -641.919725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.919725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.919725 (E_RNA) where: Base-Base interactions energy: -443.148 where: short stacking energy: -186.370 Base-Backbone interact. energy: -0.216 local terms energy: -198.554995 where: bonds (distance) C4'-P energy: -45.325 bonds (distance) P-C4' energy: -33.172 flat angles C4'-P-C4' energy: -41.237 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -54.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -596.485045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.485045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.485045 (E_RNA) where: Base-Base interactions energy: -432.562 where: short stacking energy: -171.592 Base-Backbone interact. energy: 4.830 local terms energy: -168.753391 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -34.782 flat angles C4'-P-C4' energy: -40.240 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -41.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -564.490926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.490926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.490926 (E_RNA) where: Base-Base interactions energy: -388.871 where: short stacking energy: -172.700 Base-Backbone interact. energy: -1.306 local terms energy: -174.313812 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -39.298 flat angles C4'-P-C4' energy: -37.053 flat angles P-C4'-P energy: -27.736 tors. eta vs tors. theta energy: -43.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -512.524994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.524994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.524994 (E_RNA) where: Base-Base interactions energy: -372.489 where: short stacking energy: -145.426 Base-Backbone interact. energy: -0.364 local terms energy: -139.671919 where: bonds (distance) C4'-P energy: -34.015 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -30.112 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: 2 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -415.342372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.342372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.342372 (E_RNA) where: Base-Base interactions energy: -268.402 where: short stacking energy: -125.695 Base-Backbone interact. energy: 0.075 local terms energy: -147.014955 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -31.194 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -34.962 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: 1 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -258.010470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.010470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.010470 (E_RNA) where: Base-Base interactions energy: -141.025 where: short stacking energy: -76.093 Base-Backbone interact. energy: -0.742 local terms energy: -116.243406 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -7.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -700.137538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.137538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.137538 (E_RNA) where: Base-Base interactions energy: -487.917 where: short stacking energy: -194.190 Base-Backbone interact. energy: -0.732 local terms energy: -211.488161 where: bonds (distance) C4'-P energy: -35.405 bonds (distance) P-C4' energy: -40.268 flat angles C4'-P-C4' energy: -45.104 flat angles P-C4'-P energy: -33.064 tors. eta vs tors. theta energy: -57.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -676.032319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.032319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.032319 (E_RNA) where: Base-Base interactions energy: -478.059 where: short stacking energy: -197.035 Base-Backbone interact. energy: -2.977 local terms energy: -194.995843 where: bonds (distance) C4'-P energy: -36.254 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -42.697 flat angles P-C4'-P energy: -24.726 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: 3, replica: 6 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -653.586621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.586621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.586621 (E_RNA) where: Base-Base interactions energy: -459.142 where: short stacking energy: -192.673 Base-Backbone interact. energy: -1.067 local terms energy: -193.377403 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -38.657 flat angles C4'-P-C4' energy: -39.832 flat angles P-C4'-P energy: -33.798 tors. eta vs tors. theta energy: -55.666 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: 7 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -656.742130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.742130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.742130 (E_RNA) where: Base-Base interactions energy: -455.750 where: short stacking energy: -186.409 Base-Backbone interact. energy: -0.358 local terms energy: -200.633836 where: bonds (distance) C4'-P energy: -38.145 bonds (distance) P-C4' energy: -33.231 flat angles C4'-P-C4' energy: -46.554 flat angles P-C4'-P energy: -30.341 tors. eta vs tors. theta energy: -52.364 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: 405 Temperature: 1.100000 Total energy: -623.452208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.452208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.452208 (E_RNA) where: Base-Base interactions energy: -436.522 where: short stacking energy: -183.244 Base-Backbone interact. energy: -0.504 local terms energy: -186.426610 where: bonds (distance) C4'-P energy: -38.570 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -42.251 flat angles P-C4'-P energy: -28.274 tors. eta vs tors. theta energy: -46.852 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: 4 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -551.277126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.277126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.277126 (E_RNA) where: Base-Base interactions energy: -374.612 where: short stacking energy: -168.220 Base-Backbone interact. energy: -1.859 local terms energy: -174.805745 where: bonds (distance) C4'-P energy: -39.186 bonds (distance) P-C4' energy: -41.878 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -44.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -578.615521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.615521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.615521 (E_RNA) where: Base-Base interactions energy: -412.968 where: short stacking energy: -172.353 Base-Backbone interact. energy: -0.197 local terms energy: -165.450672 where: bonds (distance) C4'-P energy: -30.356 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -48.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -521.723638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.723638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.723638 (E_RNA) where: Base-Base interactions energy: -350.631 where: short stacking energy: -147.513 Base-Backbone interact. energy: -0.129 local terms energy: -170.963654 where: bonds (distance) C4'-P energy: -37.755 bonds (distance) P-C4' energy: -33.600 flat angles C4'-P-C4' energy: -38.676 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -39.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -438.955294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.955294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.955294 (E_RNA) where: Base-Base interactions energy: -282.803 where: short stacking energy: -138.588 Base-Backbone interact. energy: -0.214 local terms energy: -155.938730 where: bonds (distance) C4'-P energy: -37.861 bonds (distance) P-C4' energy: -33.132 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -37.082 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: 1 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -213.890538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.890538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.890538 (E_RNA) where: Base-Base interactions energy: -111.126 where: short stacking energy: -72.817 Base-Backbone interact. energy: 2.352 local terms energy: -105.116280 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -20.440 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -2.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -696.436301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.436301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.436301 (E_RNA) where: Base-Base interactions energy: -489.973 where: short stacking energy: -200.389 Base-Backbone interact. energy: -0.708 local terms energy: -205.755329 where: bonds (distance) C4'-P energy: -38.060 bonds (distance) P-C4' energy: -40.550 flat angles C4'-P-C4' energy: -40.015 flat angles P-C4'-P energy: -29.914 tors. eta vs tors. theta energy: -57.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -673.407301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.407301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.407301 (E_RNA) where: Base-Base interactions energy: -468.187 where: short stacking energy: -182.281 Base-Backbone interact. energy: -0.539 local terms energy: -204.680872 where: bonds (distance) C4'-P energy: -33.817 bonds (distance) P-C4' energy: -41.566 flat angles C4'-P-C4' energy: -43.037 flat angles P-C4'-P energy: -34.797 tors. eta vs tors. theta energy: -51.464 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: 6 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -659.710128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.710128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.710128 (E_RNA) where: Base-Base interactions energy: -479.021 where: short stacking energy: -195.958 Base-Backbone interact. energy: -0.533 local terms energy: -180.157028 where: bonds (distance) C4'-P energy: -37.883 bonds (distance) P-C4' energy: -36.307 flat angles C4'-P-C4' energy: -35.578 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -48.667 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: 7 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -655.272514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.272514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.272514 (E_RNA) where: Base-Base interactions energy: -453.761 where: short stacking energy: -181.147 Base-Backbone interact. energy: -0.232 local terms energy: -201.278963 where: bonds (distance) C4'-P energy: -38.483 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -41.374 flat angles P-C4'-P energy: -31.726 tors. eta vs tors. theta energy: -56.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -611.890086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.890086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.890086 (E_RNA) where: Base-Base interactions energy: -432.874 where: short stacking energy: -168.478 Base-Backbone interact. energy: 1.698 local terms energy: -180.714212 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -38.427 flat angles C4'-P-C4' energy: -41.122 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -49.298 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: 6, replica: 4 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -553.281416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.281416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.281416 (E_RNA) where: Base-Base interactions energy: -380.399 where: short stacking energy: -164.433 Base-Backbone interact. energy: -0.993 local terms energy: -171.889157 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -39.817 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -29.848 tors. eta vs tors. theta energy: -43.186 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: 8 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -576.434367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.434367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.434367 (E_RNA) where: Base-Base interactions energy: -403.227 where: short stacking energy: -165.650 Base-Backbone interact. energy: 0.229 local terms energy: -173.436126 where: bonds (distance) C4'-P energy: -36.290 bonds (distance) P-C4' energy: -34.454 flat angles C4'-P-C4' energy: -36.592 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -42.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -493.195731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.195731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.195731 (E_RNA) where: Base-Base interactions energy: -337.539 where: short stacking energy: -134.137 Base-Backbone interact. energy: -0.436 local terms energy: -155.220207 where: bonds (distance) C4'-P energy: -29.512 bonds (distance) P-C4' energy: -33.654 flat angles C4'-P-C4' energy: -34.652 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -35.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -421.526287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.526287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.526287 (E_RNA) where: Base-Base interactions energy: -275.774 where: short stacking energy: -134.824 Base-Backbone interact. energy: -0.145 local terms energy: -145.607294 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -37.100 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -37.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -189.957859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.957859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.957859 (E_RNA) where: Base-Base interactions energy: -64.449 where: short stacking energy: -56.405 Base-Backbone interact. energy: -0.240 local terms energy: -125.268360 where: bonds (distance) C4'-P energy: -34.446 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -35.732 flat angles P-C4'-P energy: -22.742 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: 1, replica: 3 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -693.682645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.682645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.682645 (E_RNA) where: Base-Base interactions energy: -481.349 where: short stacking energy: -205.769 Base-Backbone interact. energy: -0.956 local terms energy: -211.378077 where: bonds (distance) C4'-P energy: -38.899 bonds (distance) P-C4' energy: -38.301 flat angles C4'-P-C4' energy: -44.967 flat angles P-C4'-P energy: -29.196 tors. eta vs tors. theta energy: -60.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -690.209518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.209518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.209518 (E_RNA) where: Base-Base interactions energy: -490.847 where: short stacking energy: -199.605 Base-Backbone interact. energy: -1.434 local terms energy: -197.927620 where: bonds (distance) C4'-P energy: -37.002 bonds (distance) P-C4' energy: -41.894 flat angles C4'-P-C4' energy: -38.870 flat angles P-C4'-P energy: -31.665 tors. eta vs tors. theta energy: -48.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -658.785969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.785969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.785969 (E_RNA) where: Base-Base interactions energy: -470.392 where: short stacking energy: -196.860 Base-Backbone interact. energy: -0.405 local terms energy: -187.988382 where: bonds (distance) C4'-P energy: -32.457 bonds (distance) P-C4' energy: -37.916 flat angles C4'-P-C4' energy: -37.268 flat angles P-C4'-P energy: -28.760 tors. eta vs tors. theta energy: -51.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -634.622090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.622090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.622090 (E_RNA) where: Base-Base interactions energy: -451.366 where: short stacking energy: -196.943 Base-Backbone interact. energy: -1.992 local terms energy: -181.263512 where: bonds (distance) C4'-P energy: -37.627 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -37.851 flat angles P-C4'-P energy: -29.722 tors. eta vs tors. theta energy: -48.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -660.943563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.943563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.943563 (E_RNA) where: Base-Base interactions energy: -450.655 where: short stacking energy: -187.121 Base-Backbone interact. energy: -0.298 local terms energy: -209.989885 where: bonds (distance) C4'-P energy: -32.734 bonds (distance) P-C4' energy: -41.184 flat angles C4'-P-C4' energy: -43.630 flat angles P-C4'-P energy: -32.005 tors. eta vs tors. theta energy: -60.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -610.268846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.268846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.268846 (E_RNA) where: Base-Base interactions energy: -417.701 where: short stacking energy: -182.751 Base-Backbone interact. energy: 1.786 local terms energy: -194.353399 where: bonds (distance) C4'-P energy: -40.940 bonds (distance) P-C4' energy: -40.149 flat angles C4'-P-C4' energy: -37.753 flat angles P-C4'-P energy: -28.549 tors. eta vs tors. theta energy: -46.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -522.013701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.013701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.013701 (E_RNA) where: Base-Base interactions energy: -350.918 where: short stacking energy: -159.807 Base-Backbone interact. energy: -1.858 local terms energy: -169.237207 where: bonds (distance) C4'-P energy: -30.376 bonds (distance) P-C4' energy: -35.624 flat angles C4'-P-C4' energy: -38.904 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -39.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -443.065021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.065021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.065021 (E_RNA) where: Base-Base interactions energy: -294.842 where: short stacking energy: -140.890 Base-Backbone interact. energy: -0.205 local terms energy: -148.018121 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -38.918 flat angles P-C4'-P energy: -17.414 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: 9, replica: 5 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -464.418773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.418773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.418773 (E_RNA) where: Base-Base interactions energy: -294.321 where: short stacking energy: -113.758 Base-Backbone interact. energy: -0.648 local terms energy: -169.450122 where: bonds (distance) C4'-P energy: -39.538 bonds (distance) P-C4' energy: -38.915 flat angles C4'-P-C4' energy: -35.343 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -38.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -216.716603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.716603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.716603 (E_RNA) where: Base-Base interactions energy: -116.468 where: short stacking energy: -65.006 Base-Backbone interact. energy: -0.148 local terms energy: -100.101165 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -32.525 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -2.935 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: 3 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -687.623489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.623489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.623489 (E_RNA) where: Base-Base interactions energy: -474.761 where: short stacking energy: -192.088 Base-Backbone interact. energy: -2.536 local terms energy: -210.325636 where: bonds (distance) C4'-P energy: -34.814 bonds (distance) P-C4' energy: -42.807 flat angles C4'-P-C4' energy: -43.566 flat angles P-C4'-P energy: -34.507 tors. eta vs tors. theta energy: -54.631 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: 9 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -684.296176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.296176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.296176 (E_RNA) where: Base-Base interactions energy: -472.630 where: short stacking energy: -193.414 Base-Backbone interact. energy: -0.198 local terms energy: -211.467947 where: bonds (distance) C4'-P energy: -38.097 bonds (distance) P-C4' energy: -41.792 flat angles C4'-P-C4' energy: -44.995 flat angles P-C4'-P energy: -32.408 tors. eta vs tors. theta energy: -54.176 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: 3, replica: 10 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -652.580237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.580237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.580237 (E_RNA) where: Base-Base interactions energy: -451.982 where: short stacking energy: -186.941 Base-Backbone interact. energy: -0.661 local terms energy: -199.937495 where: bonds (distance) C4'-P energy: -36.949 bonds (distance) P-C4' energy: -37.988 flat angles C4'-P-C4' energy: -38.587 flat angles P-C4'-P energy: -30.410 tors. eta vs tors. theta energy: -56.004 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: 4, replica: 6 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -643.552480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.552480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.552480 (E_RNA) where: Base-Base interactions energy: -463.466 where: short stacking energy: -206.578 Base-Backbone interact. energy: 3.077 local terms energy: -183.163291 where: bonds (distance) C4'-P energy: -36.075 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -42.878 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -54.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -633.861270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.861270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.861270 (E_RNA) where: Base-Base interactions energy: -444.875 where: short stacking energy: -184.075 Base-Backbone interact. energy: -0.580 local terms energy: -188.406470 where: bonds (distance) C4'-P energy: -39.933 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -39.832 flat angles P-C4'-P energy: -28.761 tors. eta vs tors. theta energy: -50.013 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: 408 Temperature: 1.150000 Total energy: -623.282423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.282423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.282423 (E_RNA) where: Base-Base interactions energy: -442.521 where: short stacking energy: -186.947 Base-Backbone interact. energy: 0.428 local terms energy: -181.189055 where: bonds (distance) C4'-P energy: -31.939 bonds (distance) P-C4' energy: -32.950 flat angles C4'-P-C4' energy: -36.014 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -58.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -466.699316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.699316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.699316 (E_RNA) where: Base-Base interactions energy: -305.469 where: short stacking energy: -133.707 Base-Backbone interact. energy: -0.206 local terms energy: -161.025038 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -38.443 flat angles C4'-P-C4' energy: -35.218 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -35.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -533.179673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.179673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.179673 (E_RNA) where: Base-Base interactions energy: -355.347 where: short stacking energy: -143.080 Base-Backbone interact. energy: -0.450 local terms energy: -177.382250 where: bonds (distance) C4'-P energy: -41.131 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -44.402 flat angles P-C4'-P energy: -31.664 tors. eta vs tors. theta energy: -31.973 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: 9, replica: 5 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -470.173183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.173183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.173183 (E_RNA) where: Base-Base interactions energy: -317.910 where: short stacking energy: -133.591 Base-Backbone interact. energy: -0.725 local terms energy: -151.538556 where: bonds (distance) C4'-P energy: -34.314 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -40.952 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -25.738 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: 1 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -274.686168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.686168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.686168 (E_RNA) where: Base-Base interactions energy: -144.355 where: short stacking energy: -84.043 Base-Backbone interact. energy: -0.260 local terms energy: -130.071868 where: bonds (distance) C4'-P energy: -28.919 bonds (distance) P-C4' energy: -35.997 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -5.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -691.853791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.853791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.853791 (E_RNA) where: Base-Base interactions energy: -478.250 where: short stacking energy: -205.934 Base-Backbone interact. energy: -0.086 local terms energy: -213.518213 where: bonds (distance) C4'-P energy: -42.852 bonds (distance) P-C4' energy: -43.754 flat angles C4'-P-C4' energy: -41.477 flat angles P-C4'-P energy: -26.964 tors. eta vs tors. theta energy: -58.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -690.652950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.652950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.652950 (E_RNA) where: Base-Base interactions energy: -482.620 where: short stacking energy: -194.422 Base-Backbone interact. energy: -1.216 local terms energy: -206.816782 where: bonds (distance) C4'-P energy: -37.584 bonds (distance) P-C4' energy: -37.376 flat angles C4'-P-C4' energy: -37.535 flat angles P-C4'-P energy: -38.132 tors. eta vs tors. theta energy: -56.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -665.010746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.010746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.010746 (E_RNA) where: Base-Base interactions energy: -471.397 where: short stacking energy: -183.301 Base-Backbone interact. energy: -0.345 local terms energy: -193.268811 where: bonds (distance) C4'-P energy: -37.454 bonds (distance) P-C4' energy: -37.743 flat angles C4'-P-C4' energy: -42.027 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -641.414800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.414800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.414800 (E_RNA) where: Base-Base interactions energy: -454.078 where: short stacking energy: -175.983 Base-Backbone interact. energy: 1.310 local terms energy: -188.645843 where: bonds (distance) C4'-P energy: -36.234 bonds (distance) P-C4' energy: -39.857 flat angles C4'-P-C4' energy: -40.660 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -48.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -636.622586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.622586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.622586 (E_RNA) where: Base-Base interactions energy: -451.262 where: short stacking energy: -184.214 Base-Backbone interact. energy: -1.385 local terms energy: -183.976263 where: bonds (distance) C4'-P energy: -33.854 bonds (distance) P-C4' energy: -32.963 flat angles C4'-P-C4' energy: -36.813 flat angles P-C4'-P energy: -28.244 tors. eta vs tors. theta energy: -52.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -590.436813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.436813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.436813 (E_RNA) where: Base-Base interactions energy: -418.047 where: short stacking energy: -171.360 Base-Backbone interact. energy: -1.349 local terms energy: -171.041555 where: bonds (distance) C4'-P energy: -33.538 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -35.764 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -44.011 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: 2 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -475.622691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.622691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.622691 (E_RNA) where: Base-Base interactions energy: -317.649 where: short stacking energy: -150.189 Base-Backbone interact. energy: -0.181 local terms energy: -157.792566 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -34.972 flat angles P-C4'-P energy: -33.201 tors. eta vs tors. theta energy: -41.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -522.699333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.699333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.699333 (E_RNA) where: Base-Base interactions energy: -357.387 where: short stacking energy: -140.918 Base-Backbone interact. energy: -2.483 local terms energy: -162.828945 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -35.589 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -36.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -471.439953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.439953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.439953 (E_RNA) where: Base-Base interactions energy: -312.061 where: short stacking energy: -125.499 Base-Backbone interact. energy: -0.402 local terms energy: -158.976083 where: bonds (distance) C4'-P energy: -32.037 bonds (distance) P-C4' energy: -34.381 flat angles C4'-P-C4' energy: -36.736 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -35.443 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: 1 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -255.935129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.935129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.935129 (E_RNA) where: Base-Base interactions energy: -120.368 where: short stacking energy: -75.780 Base-Backbone interact. energy: -2.244 local terms energy: -133.322949 where: bonds (distance) C4'-P energy: -33.979 bonds (distance) P-C4' energy: -43.894 flat angles C4'-P-C4' energy: -24.169 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -13.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -684.753784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.753784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.753784 (E_RNA) where: Base-Base interactions energy: -470.389 where: short stacking energy: -189.668 Base-Backbone interact. energy: -0.106 local terms energy: -214.259014 where: bonds (distance) C4'-P energy: -37.420 bonds (distance) P-C4' energy: -41.016 flat angles C4'-P-C4' energy: -44.949 flat angles P-C4'-P energy: -32.047 tors. eta vs tors. theta energy: -58.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -676.659189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.659189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.659189 (E_RNA) where: Base-Base interactions energy: -471.680 where: short stacking energy: -201.381 Base-Backbone interact. energy: -0.470 local terms energy: -204.509193 where: bonds (distance) C4'-P energy: -41.305 bonds (distance) P-C4' energy: -35.343 flat angles C4'-P-C4' energy: -40.835 flat angles P-C4'-P energy: -27.368 tors. eta vs tors. theta energy: -59.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -658.571234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.571234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.571234 (E_RNA) where: Base-Base interactions energy: -455.378 where: short stacking energy: -191.202 Base-Backbone interact. energy: -0.298 local terms energy: -202.895194 where: bonds (distance) C4'-P energy: -34.729 bonds (distance) P-C4' energy: -40.494 flat angles C4'-P-C4' energy: -40.895 flat angles P-C4'-P energy: -30.759 tors. eta vs tors. theta energy: -56.019 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: 10 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -643.920196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.920196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.920196 (E_RNA) where: Base-Base interactions energy: -448.046 where: short stacking energy: -178.918 Base-Backbone interact. energy: -0.971 local terms energy: -194.902697 where: bonds (distance) C4'-P energy: -39.038 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -44.115 flat angles P-C4'-P energy: -30.821 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: 5, replica: 6 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -647.039169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.039169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.039169 (E_RNA) where: Base-Base interactions energy: -455.934 where: short stacking energy: -185.982 Base-Backbone interact. energy: -0.446 local terms energy: -190.659188 where: bonds (distance) C4'-P energy: -34.043 bonds (distance) P-C4' energy: -33.312 flat angles C4'-P-C4' energy: -41.902 flat angles P-C4'-P energy: -27.797 tors. eta vs tors. theta energy: -53.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -602.511698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.511698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.511698 (E_RNA) where: Base-Base interactions energy: -432.675 where: short stacking energy: -160.626 Base-Backbone interact. energy: -0.156 local terms energy: -169.680045 where: bonds (distance) C4'-P energy: -35.118 bonds (distance) P-C4' energy: -35.390 flat angles C4'-P-C4' energy: -36.136 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -39.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -548.813285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.813285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.813285 (E_RNA) where: Base-Base interactions energy: -381.622 where: short stacking energy: -159.379 Base-Backbone interact. energy: 0.249 local terms energy: -167.440063 where: bonds (distance) C4'-P energy: -34.623 bonds (distance) P-C4' energy: -33.542 flat angles C4'-P-C4' energy: -40.481 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -35.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -446.143969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.143969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.143969 (E_RNA) where: Base-Base interactions energy: -283.484 where: short stacking energy: -127.343 Base-Backbone interact. energy: 0.268 local terms energy: -162.927976 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -33.096 flat angles C4'-P-C4' energy: -42.035 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -36.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -476.563992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.563992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.563992 (E_RNA) where: Base-Base interactions energy: -322.350 where: short stacking energy: -152.234 Base-Backbone interact. energy: 0.271 local terms energy: -154.484739 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -35.731 flat angles C4'-P-C4' energy: -37.047 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -37.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -204.893267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.893267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.893267 (E_RNA) where: Base-Base interactions energy: -95.354 where: short stacking energy: -65.586 Base-Backbone interact. energy: -1.083 local terms energy: -108.456537 where: bonds (distance) C4'-P energy: -30.882 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -6.503 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: 3 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -687.734706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.734706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.734706 (E_RNA) where: Base-Base interactions energy: -483.062 where: short stacking energy: -210.825 Base-Backbone interact. energy: -0.165 local terms energy: -204.508336 where: bonds (distance) C4'-P energy: -37.386 bonds (distance) P-C4' energy: -41.083 flat angles C4'-P-C4' energy: -42.700 flat angles P-C4'-P energy: -29.734 tors. eta vs tors. theta energy: -53.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -682.310271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.310271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.310271 (E_RNA) where: Base-Base interactions energy: -479.248 where: short stacking energy: -201.316 Base-Backbone interact. energy: -0.054 local terms energy: -203.008906 where: bonds (distance) C4'-P energy: -33.920 bonds (distance) P-C4' energy: -36.231 flat angles C4'-P-C4' energy: -43.840 flat angles P-C4'-P energy: -31.756 tors. eta vs tors. theta energy: -57.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -661.907199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.907199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.907199 (E_RNA) where: Base-Base interactions energy: -463.648 where: short stacking energy: -186.015 Base-Backbone interact. energy: -1.143 local terms energy: -197.116176 where: bonds (distance) C4'-P energy: -38.944 bonds (distance) P-C4' energy: -36.129 flat angles C4'-P-C4' energy: -41.905 flat angles P-C4'-P energy: -27.266 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: 6 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -651.918080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.918080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.918080 (E_RNA) where: Base-Base interactions energy: -467.409 where: short stacking energy: -192.413 Base-Backbone interact. energy: -0.099 local terms energy: -184.410493 where: bonds (distance) C4'-P energy: -30.567 bonds (distance) P-C4' energy: -44.451 flat angles C4'-P-C4' energy: -39.588 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -51.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -634.301333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.301333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.301333 (E_RNA) where: Base-Base interactions energy: -450.684 where: short stacking energy: -187.956 Base-Backbone interact. energy: -0.725 local terms energy: -182.892222 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -39.507 flat angles C4'-P-C4' energy: -37.558 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -55.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -600.129496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.129496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.129496 (E_RNA) where: Base-Base interactions energy: -428.688 where: short stacking energy: -182.729 Base-Backbone interact. energy: 0.747 local terms energy: -172.188759 where: bonds (distance) C4'-P energy: -35.171 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -37.023 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -46.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -497.587330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.587330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.587330 (E_RNA) where: Base-Base interactions energy: -335.948 where: short stacking energy: -155.784 Base-Backbone interact. energy: -0.341 local terms energy: -161.298000 where: bonds (distance) C4'-P energy: -30.756 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -37.944 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -40.078 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: 5 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -464.187381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.187381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.187381 (E_RNA) where: Base-Base interactions energy: -311.938 where: short stacking energy: -136.307 Base-Backbone interact. energy: -1.552 local terms energy: -150.697803 where: bonds (distance) C4'-P energy: -32.067 bonds (distance) P-C4' energy: -34.422 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -30.664 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: 2 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -444.579564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.579564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.579564 (E_RNA) where: Base-Base interactions energy: -285.452 where: short stacking energy: -120.056 Base-Backbone interact. energy: -0.068 local terms energy: -159.059429 where: bonds (distance) C4'-P energy: -29.519 bonds (distance) P-C4' energy: -33.542 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -26.939 tors. eta vs tors. theta energy: -35.342 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: 1 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -179.989013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.989013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.989013 (E_RNA) where: Base-Base interactions energy: -55.523 where: short stacking energy: -52.837 Base-Backbone interact. energy: 1.566 local terms energy: -126.031937 where: bonds (distance) C4'-P energy: -38.008 bonds (distance) P-C4' energy: -37.530 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -2.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -696.551675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.551675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.551675 (E_RNA) where: Base-Base interactions energy: -480.858 where: short stacking energy: -200.822 Base-Backbone interact. energy: -0.111 local terms energy: -215.582150 where: bonds (distance) C4'-P energy: -42.842 bonds (distance) P-C4' energy: -43.907 flat angles C4'-P-C4' energy: -47.026 flat angles P-C4'-P energy: -31.557 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -695.283842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.283842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.283842 (E_RNA) where: Base-Base interactions energy: -494.936 where: short stacking energy: -197.661 Base-Backbone interact. energy: -0.806 local terms energy: -199.541541 where: bonds (distance) C4'-P energy: -38.579 bonds (distance) P-C4' energy: -40.185 flat angles C4'-P-C4' energy: -43.516 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -53.702 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: 7 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -670.394605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.394605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.394605 (E_RNA) where: Base-Base interactions energy: -469.283 where: short stacking energy: -189.455 Base-Backbone interact. energy: -0.082 local terms energy: -201.029886 where: bonds (distance) C4'-P energy: -35.937 bonds (distance) P-C4' energy: -37.009 flat angles C4'-P-C4' energy: -44.725 flat angles P-C4'-P energy: -29.593 tors. eta vs tors. theta energy: -53.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -635.031392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.031392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.031392 (E_RNA) where: Base-Base interactions energy: -450.302 where: short stacking energy: -177.208 Base-Backbone interact. energy: 0.119 local terms energy: -184.848087 where: bonds (distance) C4'-P energy: -33.499 bonds (distance) P-C4' energy: -33.629 flat angles C4'-P-C4' energy: -39.306 flat angles P-C4'-P energy: -32.063 tors. eta vs tors. theta energy: -46.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -618.626498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.626498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.626498 (E_RNA) where: Base-Base interactions energy: -431.335 where: short stacking energy: -185.843 Base-Backbone interact. energy: -0.181 local terms energy: -187.110686 where: bonds (distance) C4'-P energy: -32.918 bonds (distance) P-C4' energy: -35.175 flat angles C4'-P-C4' energy: -42.590 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -54.257 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: 8 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -605.820794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.820794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.820794 (E_RNA) where: Base-Base interactions energy: -415.090 where: short stacking energy: -180.830 Base-Backbone interact. energy: -0.767 local terms energy: -189.964295 where: bonds (distance) C4'-P energy: -35.614 bonds (distance) P-C4' energy: -37.081 flat angles C4'-P-C4' energy: -43.489 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -48.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -501.771922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.771922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.771922 (E_RNA) where: Base-Base interactions energy: -344.941 where: short stacking energy: -144.851 Base-Backbone interact. energy: -1.150 local terms energy: -155.680724 where: bonds (distance) C4'-P energy: -29.678 bonds (distance) P-C4' energy: -35.893 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -35.398 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: 5 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -467.635380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.635380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.635380 (E_RNA) where: Base-Base interactions energy: -307.411 where: short stacking energy: -133.374 Base-Backbone interact. energy: -0.067 local terms energy: -160.157544 where: bonds (distance) C4'-P energy: -30.894 bonds (distance) P-C4' energy: -32.685 flat angles C4'-P-C4' energy: -39.609 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -32.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -433.591130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.591130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.591130 (E_RNA) where: Base-Base interactions energy: -290.182 where: short stacking energy: -122.988 Base-Backbone interact. energy: -0.841 local terms energy: -142.568497 where: bonds (distance) C4'-P energy: -31.637 bonds (distance) P-C4' energy: -36.077 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -25.028 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: 1 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -186.663192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.663192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.663192 (E_RNA) where: Base-Base interactions energy: -66.599 where: short stacking energy: -59.760 Base-Backbone interact. energy: 0.152 local terms energy: -120.215898 where: bonds (distance) C4'-P energy: -36.842 bonds (distance) P-C4' energy: -32.637 flat angles C4'-P-C4' energy: -35.070 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -0.718 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: 1, replica: 3 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -701.162766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.162766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.162766 (E_RNA) where: Base-Base interactions energy: -486.385 where: short stacking energy: -210.222 Base-Backbone interact. energy: -3.067 local terms energy: -211.710925 where: bonds (distance) C4'-P energy: -38.203 bonds (distance) P-C4' energy: -40.424 flat angles C4'-P-C4' energy: -41.167 flat angles P-C4'-P energy: -34.944 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: 2, replica: 9 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -668.944711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.944711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.944711 (E_RNA) where: Base-Base interactions energy: -474.282 where: short stacking energy: -181.141 Base-Backbone interact. energy: -1.554 local terms energy: -193.108985 where: bonds (distance) C4'-P energy: -40.534 bonds (distance) P-C4' energy: -36.175 flat angles C4'-P-C4' energy: -36.701 flat angles P-C4'-P energy: -30.200 tors. eta vs tors. theta energy: -49.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -643.344432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.344432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.344432 (E_RNA) where: Base-Base interactions energy: -453.691 where: short stacking energy: -188.550 Base-Backbone interact. energy: -0.224 local terms energy: -189.428654 where: bonds (distance) C4'-P energy: -35.360 bonds (distance) P-C4' energy: -34.445 flat angles C4'-P-C4' energy: -37.077 flat angles P-C4'-P energy: -33.564 tors. eta vs tors. theta energy: -48.982 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: 4, replica: 10 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -650.340928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.340928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.340928 (E_RNA) where: Base-Base interactions energy: -445.839 where: short stacking energy: -196.874 Base-Backbone interact. energy: -1.736 local terms energy: -202.766260 where: bonds (distance) C4'-P energy: -34.191 bonds (distance) P-C4' energy: -34.074 flat angles C4'-P-C4' energy: -45.800 flat angles P-C4'-P energy: -31.138 tors. eta vs tors. theta energy: -57.564 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: 5, replica: 6 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -627.690056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.690056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.690056 (E_RNA) where: Base-Base interactions energy: -441.131 where: short stacking energy: -184.428 Base-Backbone interact. energy: -0.653 local terms energy: -185.906290 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -38.472 flat angles C4'-P-C4' energy: -40.018 flat angles P-C4'-P energy: -32.053 tors. eta vs tors. theta energy: -45.958 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: 8 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -596.465226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.465226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.465226 (E_RNA) where: Base-Base interactions energy: -409.320 where: short stacking energy: -154.971 Base-Backbone interact. energy: -0.618 local terms energy: -186.527254 where: bonds (distance) C4'-P energy: -36.148 bonds (distance) P-C4' energy: -38.626 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -50.693 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: 4 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -476.199904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.199904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.199904 (E_RNA) where: Base-Base interactions energy: -317.959 where: short stacking energy: -128.227 Base-Backbone interact. energy: 1.666 local terms energy: -159.907092 where: bonds (distance) C4'-P energy: -33.086 bonds (distance) P-C4' energy: -32.048 flat angles C4'-P-C4' energy: -38.058 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -34.555 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: 5 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -482.651629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.651629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.651629 (E_RNA) where: Base-Base interactions energy: -325.013 where: short stacking energy: -144.283 Base-Backbone interact. energy: 2.611 local terms energy: -160.250325 where: bonds (distance) C4'-P energy: -30.724 bonds (distance) P-C4' energy: -36.924 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -40.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -439.711919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.711919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.711919 (E_RNA) where: Base-Base interactions energy: -280.069 where: short stacking energy: -124.551 Base-Backbone interact. energy: -0.110 local terms energy: -159.532272 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -31.835 flat angles C4'-P-C4' energy: -41.503 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -34.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -183.828213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.828213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.828213 (E_RNA) where: Base-Base interactions energy: -77.839 where: short stacking energy: -63.014 Base-Backbone interact. energy: 0.118 local terms energy: -106.106555 where: bonds (distance) C4'-P energy: -33.760 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -0.148 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: 9 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -692.319341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.319341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.319341 (E_RNA) where: Base-Base interactions energy: -504.593 where: short stacking energy: -191.816 Base-Backbone interact. energy: 1.338 local terms energy: -189.063501 where: bonds (distance) C4'-P energy: -37.414 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -40.032 flat angles P-C4'-P energy: -26.626 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: 3 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -656.555811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.555811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.555811 (E_RNA) where: Base-Base interactions energy: -457.177 where: short stacking energy: -196.104 Base-Backbone interact. energy: -0.195 local terms energy: -199.184159 where: bonds (distance) C4'-P energy: -38.790 bonds (distance) P-C4' energy: -37.041 flat angles C4'-P-C4' energy: -39.402 flat angles P-C4'-P energy: -30.616 tors. eta vs tors. theta energy: -53.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -659.676547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.676547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.676547 (E_RNA) where: Base-Base interactions energy: -450.996 where: short stacking energy: -182.936 Base-Backbone interact. energy: -0.729 local terms energy: -207.950875 where: bonds (distance) C4'-P energy: -33.551 bonds (distance) P-C4' energy: -41.766 flat angles C4'-P-C4' energy: -44.477 flat angles P-C4'-P energy: -31.910 tors. eta vs tors. theta energy: -56.247 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: 7 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -633.224471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.224471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.224471 (E_RNA) where: Base-Base interactions energy: -459.609 where: short stacking energy: -186.105 Base-Backbone interact. energy: -0.294 local terms energy: -173.321593 where: bonds (distance) C4'-P energy: -36.241 bonds (distance) P-C4' energy: -33.790 flat angles C4'-P-C4' energy: -35.955 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -48.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -621.075357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.075357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.075357 (E_RNA) where: Base-Base interactions energy: -426.360 where: short stacking energy: -175.809 Base-Backbone interact. energy: -0.758 local terms energy: -193.957755 where: bonds (distance) C4'-P energy: -36.079 bonds (distance) P-C4' energy: -41.037 flat angles C4'-P-C4' energy: -38.542 flat angles P-C4'-P energy: -27.111 tors. eta vs tors. theta energy: -51.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -622.644065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.644065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.644065 (E_RNA) where: Base-Base interactions energy: -435.736 where: short stacking energy: -180.744 Base-Backbone interact. energy: 1.331 local terms energy: -188.238906 where: bonds (distance) C4'-P energy: -37.202 bonds (distance) P-C4' energy: -32.350 flat angles C4'-P-C4' energy: -44.028 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -47.688 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: 5 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -516.104213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.104213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.104213 (E_RNA) where: Base-Base interactions energy: -347.423 where: short stacking energy: -151.417 Base-Backbone interact. energy: -0.592 local terms energy: -168.089403 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -32.384 flat angles C4'-P-C4' energy: -39.008 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -43.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -478.426631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.426631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.426631 (E_RNA) where: Base-Base interactions energy: -317.933 where: short stacking energy: -128.880 Base-Backbone interact. energy: -0.614 local terms energy: -159.879298 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -41.112 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -35.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -432.868762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.868762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.868762 (E_RNA) where: Base-Base interactions energy: -293.575 where: short stacking energy: -142.751 Base-Backbone interact. energy: 0.120 local terms energy: -139.413071 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -35.597 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -34.543 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: 10, replica: 1 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -236.579481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.579481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.579481 (E_RNA) where: Base-Base interactions energy: -119.752 where: short stacking energy: -68.399 Base-Backbone interact. energy: 1.158 local terms energy: -117.985276 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -33.572 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -5.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -681.580367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.580367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.580367 (E_RNA) where: Base-Base interactions energy: -473.557 where: short stacking energy: -194.817 Base-Backbone interact. energy: -2.105 local terms energy: -205.918321 where: bonds (distance) C4'-P energy: -36.666 bonds (distance) P-C4' energy: -37.199 flat angles C4'-P-C4' energy: -42.233 flat angles P-C4'-P energy: -35.107 tors. eta vs tors. theta energy: -54.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -666.872734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.872734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.872734 (E_RNA) where: Base-Base interactions energy: -461.714 where: short stacking energy: -191.534 Base-Backbone interact. energy: -0.270 local terms energy: -204.888770 where: bonds (distance) C4'-P energy: -39.772 bonds (distance) P-C4' energy: -40.828 flat angles C4'-P-C4' energy: -42.263 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -56.461 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: 3 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -664.813040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.813040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.813040 (E_RNA) where: Base-Base interactions energy: -456.936 where: short stacking energy: -192.826 Base-Backbone interact. energy: -1.092 local terms energy: -206.785113 where: bonds (distance) C4'-P energy: -37.581 bonds (distance) P-C4' energy: -38.841 flat angles C4'-P-C4' energy: -46.734 flat angles P-C4'-P energy: -30.967 tors. eta vs tors. theta energy: -52.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -654.849030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.849030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.849030 (E_RNA) where: Base-Base interactions energy: -465.789 where: short stacking energy: -187.669 Base-Backbone interact. energy: -0.388 local terms energy: -188.671812 where: bonds (distance) C4'-P energy: -34.385 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -42.569 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -54.243 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: 415 Temperature: 1.100000 Total energy: -619.829494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.829494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.829494 (E_RNA) where: Base-Base interactions energy: -448.846 where: short stacking energy: -172.725 Base-Backbone interact. energy: -0.267 local terms energy: -170.716130 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -35.153 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -27.879 tors. eta vs tors. theta energy: -45.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -608.350144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.350144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.350144 (E_RNA) where: Base-Base interactions energy: -419.486 where: short stacking energy: -178.903 Base-Backbone interact. energy: -0.001 local terms energy: -188.862796 where: bonds (distance) C4'-P energy: -34.674 bonds (distance) P-C4' energy: -35.266 flat angles C4'-P-C4' energy: -43.703 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -51.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -513.475796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.475796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.475796 (E_RNA) where: Base-Base interactions energy: -344.718 where: short stacking energy: -151.190 Base-Backbone interact. energy: -0.927 local terms energy: -167.830994 where: bonds (distance) C4'-P energy: -32.713 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -35.565 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -42.445 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: 2 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -462.607437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.607437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.607437 (E_RNA) where: Base-Base interactions energy: -293.248 where: short stacking energy: -134.647 Base-Backbone interact. energy: -0.475 local terms energy: -168.884657 where: bonds (distance) C4'-P energy: -31.270 bonds (distance) P-C4' energy: -42.219 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -39.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -458.121548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.121548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.121548 (E_RNA) where: Base-Base interactions energy: -304.627 where: short stacking energy: -113.297 Base-Backbone interact. energy: -0.976 local terms energy: -152.518947 where: bonds (distance) C4'-P energy: -31.516 bonds (distance) P-C4' energy: -36.723 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -22.949 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: 10, replica: 1 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -251.552510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.552510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.552510 (E_RNA) where: Base-Base interactions energy: -140.137 where: short stacking energy: -80.233 Base-Backbone interact. energy: -1.508 local terms energy: -109.907744 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -17.222 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: 1, replica: 9 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -695.859391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.859391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.859391 (E_RNA) where: Base-Base interactions energy: -489.829 where: short stacking energy: -202.267 Base-Backbone interact. energy: -0.397 local terms energy: -205.633262 where: bonds (distance) C4'-P energy: -38.571 bonds (distance) P-C4' energy: -38.478 flat angles C4'-P-C4' energy: -42.791 flat angles P-C4'-P energy: -30.271 tors. eta vs tors. theta energy: -55.522 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: 10 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -680.146696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.146696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.146696 (E_RNA) where: Base-Base interactions energy: -471.223 where: short stacking energy: -201.471 Base-Backbone interact. energy: -0.188 local terms energy: -208.735281 where: bonds (distance) C4'-P energy: -39.881 bonds (distance) P-C4' energy: -40.363 flat angles C4'-P-C4' energy: -41.794 flat angles P-C4'-P energy: -28.752 tors. eta vs tors. theta energy: -57.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -656.991497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.991497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.991497 (E_RNA) where: Base-Base interactions energy: -449.768 where: short stacking energy: -191.290 Base-Backbone interact. energy: -0.547 local terms energy: -206.676495 where: bonds (distance) C4'-P energy: -39.437 bonds (distance) P-C4' energy: -37.652 flat angles C4'-P-C4' energy: -42.788 flat angles P-C4'-P energy: -35.272 tors. eta vs tors. theta energy: -51.528 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: 3 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -652.083136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.083136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.083136 (E_RNA) where: Base-Base interactions energy: -462.452 where: short stacking energy: -191.585 Base-Backbone interact. energy: -0.152 local terms energy: -189.479095 where: bonds (distance) C4'-P energy: -34.611 bonds (distance) P-C4' energy: -33.750 flat angles C4'-P-C4' energy: -40.431 flat angles P-C4'-P energy: -32.898 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: 5, replica: 6 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -597.537784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.537784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.537784 (E_RNA) where: Base-Base interactions energy: -439.570 where: short stacking energy: -183.390 Base-Backbone interact. energy: 2.132 local terms energy: -160.100383 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -38.433 flat angles P-C4'-P energy: -28.707 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: 6, replica: 8 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -626.133592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.133592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.133592 (E_RNA) where: Base-Base interactions energy: -430.980 where: short stacking energy: -166.752 Base-Backbone interact. energy: -1.404 local terms energy: -193.749951 where: bonds (distance) C4'-P energy: -40.379 bonds (distance) P-C4' energy: -32.517 flat angles C4'-P-C4' energy: -46.333 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -455.424536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.424536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.424536 (E_RNA) where: Base-Base interactions energy: -300.838 where: short stacking energy: -136.638 Base-Backbone interact. energy: -0.656 local terms energy: -153.929927 where: bonds (distance) C4'-P energy: -32.078 bonds (distance) P-C4' energy: -37.139 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -13.475 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: 8, replica: 5 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -484.825998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.825998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.825998 (E_RNA) where: Base-Base interactions energy: -329.166 where: short stacking energy: -144.918 Base-Backbone interact. energy: -0.559 local terms energy: -155.101903 where: bonds (distance) C4'-P energy: -34.065 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -38.090 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: 9, replica: 4 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -449.074831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.074831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.074831 (E_RNA) where: Base-Base interactions energy: -302.831 where: short stacking energy: -120.165 Base-Backbone interact. energy: -0.885 local terms energy: -145.358274 where: bonds (distance) C4'-P energy: -33.348 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -36.834 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: 1 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -190.797367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.797367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.797367 (E_RNA) where: Base-Base interactions energy: -93.110 where: short stacking energy: -58.520 Base-Backbone interact. energy: -0.379 local terms energy: -97.308957 where: bonds (distance) C4'-P energy: -35.605 bonds (distance) P-C4' energy: -35.060 flat angles C4'-P-C4' energy: -20.124 flat angles P-C4'-P energy: -9.729 tors. eta vs tors. theta energy: 3.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -699.365896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.365896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.365896 (E_RNA) where: Base-Base interactions energy: -487.037 where: short stacking energy: -198.492 Base-Backbone interact. energy: 0.564 local terms energy: -212.893290 where: bonds (distance) C4'-P energy: -34.821 bonds (distance) P-C4' energy: -39.733 flat angles C4'-P-C4' energy: -44.995 flat angles P-C4'-P energy: -36.952 tors. eta vs tors. theta energy: -56.392 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: 417 Temperature: 0.950000 Total energy: -684.566907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.566907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.566907 (E_RNA) where: Base-Base interactions energy: -478.121 where: short stacking energy: -187.991 Base-Backbone interact. energy: -0.619 local terms energy: -205.826580 where: bonds (distance) C4'-P energy: -37.112 bonds (distance) P-C4' energy: -37.982 flat angles C4'-P-C4' energy: -43.804 flat angles P-C4'-P energy: -29.012 tors. eta vs tors. theta energy: -57.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -664.854824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.854824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.854824 (E_RNA) where: Base-Base interactions energy: -463.107 where: short stacking energy: -202.258 Base-Backbone interact. energy: -0.128 local terms energy: -201.619909 where: bonds (distance) C4'-P energy: -40.454 bonds (distance) P-C4' energy: -32.264 flat angles C4'-P-C4' energy: -40.841 flat angles P-C4'-P energy: -29.526 tors. eta vs tors. theta energy: -58.535 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: 4, replica: 3 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -646.858938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.858938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.858938 (E_RNA) where: Base-Base interactions energy: -458.016 where: short stacking energy: -189.030 Base-Backbone interact. energy: 0.408 local terms energy: -189.250825 where: bonds (distance) C4'-P energy: -36.275 bonds (distance) P-C4' energy: -40.205 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -31.508 tors. eta vs tors. theta energy: -49.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -607.030876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.030876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.030876 (E_RNA) where: Base-Base interactions energy: -425.526 where: short stacking energy: -175.233 Base-Backbone interact. energy: -1.123 local terms energy: -180.381380 where: bonds (distance) C4'-P energy: -31.916 bonds (distance) P-C4' energy: -37.563 flat angles C4'-P-C4' energy: -39.897 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -44.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -609.299927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.299927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.299927 (E_RNA) where: Base-Base interactions energy: -433.966 where: short stacking energy: -168.801 Base-Backbone interact. energy: -1.332 local terms energy: -174.002316 where: bonds (distance) C4'-P energy: -33.964 bonds (distance) P-C4' energy: -31.722 flat angles C4'-P-C4' energy: -40.809 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -45.736 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: 2 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -455.153122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.153122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.153122 (E_RNA) where: Base-Base interactions energy: -302.151 where: short stacking energy: -141.579 Base-Backbone interact. energy: -0.805 local terms energy: -152.196730 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -36.004 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -33.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -474.884196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.884196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.884196 (E_RNA) where: Base-Base interactions energy: -303.220 where: short stacking energy: -120.470 Base-Backbone interact. energy: 0.472 local terms energy: -172.136347 where: bonds (distance) C4'-P energy: -33.342 bonds (distance) P-C4' energy: -42.723 flat angles C4'-P-C4' energy: -41.110 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -39.062 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: 4 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -454.114704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.114704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.114704 (E_RNA) where: Base-Base interactions energy: -330.625 where: short stacking energy: -122.947 Base-Backbone interact. energy: -0.105 local terms energy: -123.385357 where: bonds (distance) C4'-P energy: -15.790 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -29.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -175.151938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.151938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.151938 (E_RNA) where: Base-Base interactions energy: -64.653 where: short stacking energy: -60.310 Base-Backbone interact. energy: 0.902 local terms energy: -111.401694 where: bonds (distance) C4'-P energy: -33.494 bonds (distance) P-C4' energy: -35.444 flat angles C4'-P-C4' energy: -19.974 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -1.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -701.646449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.646449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.646449 (E_RNA) where: Base-Base interactions energy: -499.322 where: short stacking energy: -203.324 Base-Backbone interact. energy: -0.604 local terms energy: -201.720436 where: bonds (distance) C4'-P energy: -37.714 bonds (distance) P-C4' energy: -32.346 flat angles C4'-P-C4' energy: -42.970 flat angles P-C4'-P energy: -30.854 tors. eta vs tors. theta energy: -57.837 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: 2, replica: 9 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -689.394682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.394682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.394682 (E_RNA) where: Base-Base interactions energy: -492.009 where: short stacking energy: -203.230 Base-Backbone interact. energy: 0.389 local terms energy: -197.775015 where: bonds (distance) C4'-P energy: -37.651 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -39.191 flat angles P-C4'-P energy: -32.667 tors. eta vs tors. theta energy: -60.411 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: 418 Temperature: 1.000000 Total energy: -660.400665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.400665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.400665 (E_RNA) where: Base-Base interactions energy: -455.247 where: short stacking energy: -181.873 Base-Backbone interact. energy: 1.064 local terms energy: -206.217550 where: bonds (distance) C4'-P energy: -43.076 bonds (distance) P-C4' energy: -40.083 flat angles C4'-P-C4' energy: -47.164 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -677.815755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.815755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.815755 (E_RNA) where: Base-Base interactions energy: -483.026 where: short stacking energy: -188.046 Base-Backbone interact. energy: 0.512 local terms energy: -195.301604 where: bonds (distance) C4'-P energy: -34.330 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -41.751 flat angles P-C4'-P energy: -31.715 tors. eta vs tors. theta energy: -55.917 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: 418 Temperature: 1.100000 Total energy: -627.905121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.905121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.905121 (E_RNA) where: Base-Base interactions energy: -451.964 where: short stacking energy: -182.638 Base-Backbone interact. energy: -0.352 local terms energy: -175.589372 where: bonds (distance) C4'-P energy: -35.384 bonds (distance) P-C4' energy: -32.862 flat angles C4'-P-C4' energy: -35.884 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -45.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -606.084378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.084378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.084378 (E_RNA) where: Base-Base interactions energy: -443.222 where: short stacking energy: -180.419 Base-Backbone interact. energy: 0.877 local terms energy: -163.739840 where: bonds (distance) C4'-P energy: -31.616 bonds (distance) P-C4' energy: -32.557 flat angles C4'-P-C4' energy: -37.230 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -45.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -473.484391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.484391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.484391 (E_RNA) where: Base-Base interactions energy: -320.426 where: short stacking energy: -144.120 Base-Backbone interact. energy: 0.985 local terms energy: -154.043575 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -35.952 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -36.592 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: 5 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -419.352832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.352832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.352832 (E_RNA) where: Base-Base interactions energy: -264.282 where: short stacking energy: -125.779 Base-Backbone interact. energy: -1.302 local terms energy: -153.768275 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -40.395 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -35.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -502.766738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.766738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.766738 (E_RNA) where: Base-Base interactions energy: -331.424 where: short stacking energy: -143.631 Base-Backbone interact. energy: -0.162 local terms energy: -171.181075 where: bonds (distance) C4'-P energy: -37.195 bonds (distance) P-C4' energy: -39.244 flat angles C4'-P-C4' energy: -37.101 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -45.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -187.828403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.828403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.828403 (E_RNA) where: Base-Base interactions energy: -86.885 where: short stacking energy: -67.698 Base-Backbone interact. energy: -0.114 local terms energy: -100.829671 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -36.875 flat angles C4'-P-C4' energy: -23.137 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -0.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -694.969652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.969652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.969652 (E_RNA) where: Base-Base interactions energy: -481.099 where: short stacking energy: -197.086 Base-Backbone interact. energy: -1.179 local terms energy: -212.691644 where: bonds (distance) C4'-P energy: -41.099 bonds (distance) P-C4' energy: -40.637 flat angles C4'-P-C4' energy: -40.956 flat angles P-C4'-P energy: -34.190 tors. eta vs tors. theta energy: -55.810 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: 9 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -676.558479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.558479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.558479 (E_RNA) where: Base-Base interactions energy: -467.835 where: short stacking energy: -203.260 Base-Backbone interact. energy: -1.273 local terms energy: -207.450055 where: bonds (distance) C4'-P energy: -44.458 bonds (distance) P-C4' energy: -34.631 flat angles C4'-P-C4' energy: -42.307 flat angles P-C4'-P energy: -28.962 tors. eta vs tors. theta energy: -57.093 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: 3 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -653.906573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.906573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.906573 (E_RNA) where: Base-Base interactions energy: -466.000 where: short stacking energy: -185.018 Base-Backbone interact. energy: -0.513 local terms energy: -187.393393 where: bonds (distance) C4'-P energy: -38.835 bonds (distance) P-C4' energy: -34.013 flat angles C4'-P-C4' energy: -39.989 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -47.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -655.200747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.200747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.200747 (E_RNA) where: Base-Base interactions energy: -453.472 where: short stacking energy: -194.981 Base-Backbone interact. energy: 0.172 local terms energy: -201.900369 where: bonds (distance) C4'-P energy: -34.356 bonds (distance) P-C4' energy: -43.472 flat angles C4'-P-C4' energy: -43.585 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -53.852 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: 5, replica: 8 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -629.765955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.765955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.765955 (E_RNA) where: Base-Base interactions energy: -430.510 where: short stacking energy: -195.220 Base-Backbone interact. energy: -2.385 local terms energy: -196.871355 where: bonds (distance) C4'-P energy: -32.962 bonds (distance) P-C4' energy: -38.151 flat angles C4'-P-C4' energy: -40.264 flat angles P-C4'-P energy: -30.748 tors. eta vs tors. theta energy: -54.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -607.505532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.505532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.505532 (E_RNA) where: Base-Base interactions energy: -436.479 where: short stacking energy: -178.882 Base-Backbone interact. energy: 1.098 local terms energy: -172.124806 where: bonds (distance) C4'-P energy: -31.940 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -38.827 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -53.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -480.294283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.294283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.294283 (E_RNA) where: Base-Base interactions energy: -310.177 where: short stacking energy: -153.621 Base-Backbone interact. energy: 1.133 local terms energy: -171.250014 where: bonds (distance) C4'-P energy: -35.092 bonds (distance) P-C4' energy: -43.847 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -37.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -452.053362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.053362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.053362 (E_RNA) where: Base-Base interactions energy: -294.704 where: short stacking energy: -130.290 Base-Backbone interact. energy: -0.855 local terms energy: -156.493531 where: bonds (distance) C4'-P energy: -31.379 bonds (distance) P-C4' energy: -34.806 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -29.344 tors. eta vs tors. theta energy: -31.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -399.551055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.551055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.551055 (E_RNA) where: Base-Base interactions energy: -264.112 where: short stacking energy: -108.153 Base-Backbone interact. energy: 0.151 local terms energy: -135.589990 where: bonds (distance) C4'-P energy: -33.797 bonds (distance) P-C4' energy: -37.054 flat angles C4'-P-C4' energy: -34.962 flat angles P-C4'-P energy: -6.776 tors. eta vs tors. theta energy: -23.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -196.770964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.770964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.770964 (E_RNA) where: Base-Base interactions energy: -75.802 where: short stacking energy: -65.662 Base-Backbone interact. energy: -0.386 local terms energy: -120.583229 where: bonds (distance) C4'-P energy: -36.775 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -4.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -693.566595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.566595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.566595 (E_RNA) where: Base-Base interactions energy: -481.919 where: short stacking energy: -214.272 Base-Backbone interact. energy: -0.261 local terms energy: -211.386495 where: bonds (distance) C4'-P energy: -39.559 bonds (distance) P-C4' energy: -42.521 flat angles C4'-P-C4' energy: -39.492 flat angles P-C4'-P energy: -32.127 tors. eta vs tors. theta energy: -57.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -685.722447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.722447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.722447 (E_RNA) where: Base-Base interactions energy: -471.373 where: short stacking energy: -206.691 Base-Backbone interact. energy: -0.855 local terms energy: -213.494383 where: bonds (distance) C4'-P energy: -43.483 bonds (distance) P-C4' energy: -40.598 flat angles C4'-P-C4' energy: -41.960 flat angles P-C4'-P energy: -29.187 tors. eta vs tors. theta energy: -58.267 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: 420 Temperature: 1.000000 Total energy: -650.383899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.383899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.383899 (E_RNA) where: Base-Base interactions energy: -458.246 where: short stacking energy: -192.479 Base-Backbone interact. energy: -0.133 local terms energy: -192.005005 where: bonds (distance) C4'-P energy: -37.519 bonds (distance) P-C4' energy: -37.743 flat angles C4'-P-C4' energy: -37.896 flat angles P-C4'-P energy: -29.416 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -627.284474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.284474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.284474 (E_RNA) where: Base-Base interactions energy: -441.884 where: short stacking energy: -178.541 Base-Backbone interact. energy: -0.306 local terms energy: -185.094355 where: bonds (distance) C4'-P energy: -38.766 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -40.663 flat angles P-C4'-P energy: -31.962 tors. eta vs tors. theta energy: -46.412 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: 8 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -617.388347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.388347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.388347 (E_RNA) where: Base-Base interactions energy: -434.830 where: short stacking energy: -174.077 Base-Backbone interact. energy: -1.293 local terms energy: -181.265544 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -38.447 flat angles P-C4'-P energy: -30.833 tors. eta vs tors. theta energy: -52.143 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: 6 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -598.966397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.966397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.966397 (E_RNA) where: Base-Base interactions energy: -426.642 where: short stacking energy: -183.274 Base-Backbone interact. energy: -1.208 local terms energy: -171.115999 where: bonds (distance) C4'-P energy: -31.731 bonds (distance) P-C4' energy: -35.424 flat angles C4'-P-C4' energy: -40.016 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -459.749958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.749958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.749958 (E_RNA) where: Base-Base interactions energy: -311.890 where: short stacking energy: -120.353 Base-Backbone interact. energy: -0.282 local terms energy: -147.577027 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -32.073 flat angles C4'-P-C4' energy: -40.021 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -21.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -472.923643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.923643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.923643 (E_RNA) where: Base-Base interactions energy: -313.016 where: short stacking energy: -150.239 Base-Backbone interact. energy: -0.195 local terms energy: -159.712396 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -35.774 flat angles C4'-P-C4' energy: -36.804 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -39.247 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: 5 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -406.991824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.991824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.991824 (E_RNA) where: Base-Base interactions energy: -256.896 where: short stacking energy: -114.860 Base-Backbone interact. energy: 0.079 local terms energy: -150.174331 where: bonds (distance) C4'-P energy: -31.346 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -35.901 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: 10, replica: 1 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -179.695669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.695669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.695669 (E_RNA) where: Base-Base interactions energy: -62.059 where: short stacking energy: -58.813 Base-Backbone interact. energy: 0.707 local terms energy: -118.343291 where: bonds (distance) C4'-P energy: -41.721 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -2.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -699.858515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.858515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.858515 (E_RNA) where: Base-Base interactions energy: -488.481 where: short stacking energy: -210.473 Base-Backbone interact. energy: -0.145 local terms energy: -211.232985 where: bonds (distance) C4'-P energy: -40.003 bonds (distance) P-C4' energy: -38.529 flat angles C4'-P-C4' energy: -45.937 flat angles P-C4'-P energy: -28.662 tors. eta vs tors. theta energy: -58.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -682.468705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.468705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.468705 (E_RNA) where: Base-Base interactions energy: -476.079 where: short stacking energy: -200.177 Base-Backbone interact. energy: -0.200 local terms energy: -206.190180 where: bonds (distance) C4'-P energy: -33.764 bonds (distance) P-C4' energy: -40.141 flat angles C4'-P-C4' energy: -40.497 flat angles P-C4'-P energy: -32.324 tors. eta vs tors. theta energy: -59.464 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: 10 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -660.693105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.693105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.693105 (E_RNA) where: Base-Base interactions energy: -455.783 where: short stacking energy: -190.886 Base-Backbone interact. energy: -0.899 local terms energy: -204.010905 where: bonds (distance) C4'-P energy: -35.685 bonds (distance) P-C4' energy: -37.247 flat angles C4'-P-C4' energy: -43.102 flat angles P-C4'-P energy: -31.572 tors. eta vs tors. theta energy: -56.404 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: 8 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -640.971715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.971715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.971715 (E_RNA) where: Base-Base interactions energy: -441.507 where: short stacking energy: -180.586 Base-Backbone interact. energy: 0.054 local terms energy: -199.518451 where: bonds (distance) C4'-P energy: -38.246 bonds (distance) P-C4' energy: -35.138 flat angles C4'-P-C4' energy: -36.432 flat angles P-C4'-P energy: -35.459 tors. eta vs tors. theta energy: -54.244 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: 5, replica: 3 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -628.259267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.259267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.259267 (E_RNA) where: Base-Base interactions energy: -435.571 where: short stacking energy: -176.511 Base-Backbone interact. energy: -0.362 local terms energy: -192.326264 where: bonds (distance) C4'-P energy: -37.268 bonds (distance) P-C4' energy: -35.402 flat angles C4'-P-C4' energy: -39.823 flat angles P-C4'-P energy: -26.419 tors. eta vs tors. theta energy: -53.414 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: 6 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -599.861019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.861019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.861019 (E_RNA) where: Base-Base interactions energy: -419.099 where: short stacking energy: -159.344 Base-Backbone interact. energy: -1.078 local terms energy: -179.684330 where: bonds (distance) C4'-P energy: -35.531 bonds (distance) P-C4' energy: -38.818 flat angles C4'-P-C4' energy: -39.756 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -41.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -465.928926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.928926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.928926 (E_RNA) where: Base-Base interactions energy: -310.898 where: short stacking energy: -137.225 Base-Backbone interact. energy: -0.445 local terms energy: -154.586405 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -38.956 flat angles C4'-P-C4' energy: -39.227 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -25.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -424.600263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.600263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.600263 (E_RNA) where: Base-Base interactions energy: -270.338 where: short stacking energy: -110.380 Base-Backbone interact. energy: -0.108 local terms energy: -154.154523 where: bonds (distance) C4'-P energy: -36.123 bonds (distance) P-C4' energy: -32.639 flat angles C4'-P-C4' energy: -36.277 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -29.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -441.981404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.981404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.981404 (E_RNA) where: Base-Base interactions energy: -280.984 where: short stacking energy: -136.055 Base-Backbone interact. energy: -0.406 local terms energy: -160.592015 where: bonds (distance) C4'-P energy: -31.392 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -40.102 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -38.644 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: 1 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -177.792419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.792419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.792419 (E_RNA) where: Base-Base interactions energy: -61.477 where: short stacking energy: -56.712 Base-Backbone interact. energy: -0.548 local terms energy: -115.767882 where: bonds (distance) C4'-P energy: -33.743 bonds (distance) P-C4' energy: -38.832 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -2.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -704.541491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.541491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.541491 (E_RNA) where: Base-Base interactions energy: -489.642 where: short stacking energy: -201.814 Base-Backbone interact. energy: 0.098 local terms energy: -214.997474 where: bonds (distance) C4'-P energy: -36.728 bonds (distance) P-C4' energy: -39.038 flat angles C4'-P-C4' energy: -47.065 flat angles P-C4'-P energy: -35.245 tors. eta vs tors. theta energy: -56.921 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: 2, replica: 9 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -672.710145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.710145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.710145 (E_RNA) where: Base-Base interactions energy: -466.716 where: short stacking energy: -195.753 Base-Backbone interact. energy: -0.260 local terms energy: -205.733944 where: bonds (distance) C4'-P energy: -38.547 bonds (distance) P-C4' energy: -41.765 flat angles C4'-P-C4' energy: -37.856 flat angles P-C4'-P energy: -28.196 tors. eta vs tors. theta energy: -59.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -654.073026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.073026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.073026 (E_RNA) where: Base-Base interactions energy: -448.754 where: short stacking energy: -190.166 Base-Backbone interact. energy: -0.688 local terms energy: -204.631360 where: bonds (distance) C4'-P energy: -34.628 bonds (distance) P-C4' energy: -41.169 flat angles C4'-P-C4' energy: -40.612 flat angles P-C4'-P energy: -31.593 tors. eta vs tors. theta energy: -56.630 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: 10 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -667.832009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.832009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.832009 (E_RNA) where: Base-Base interactions energy: -476.583 where: short stacking energy: -190.336 Base-Backbone interact. energy: -0.160 local terms energy: -191.089728 where: bonds (distance) C4'-P energy: -33.815 bonds (distance) P-C4' energy: -36.027 flat angles C4'-P-C4' energy: -41.168 flat angles P-C4'-P energy: -27.642 tors. eta vs tors. theta energy: -52.438 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: 3 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -629.435866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.435866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.435866 (E_RNA) where: Base-Base interactions energy: -441.326 where: short stacking energy: -180.047 Base-Backbone interact. energy: -0.143 local terms energy: -187.966367 where: bonds (distance) C4'-P energy: -27.971 bonds (distance) P-C4' energy: -37.964 flat angles C4'-P-C4' energy: -44.250 flat angles P-C4'-P energy: -23.361 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: 6 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -616.888123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.888123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.888123 (E_RNA) where: Base-Base interactions energy: -430.081 where: short stacking energy: -174.506 Base-Backbone interact. energy: 1.873 local terms energy: -188.679705 where: bonds (distance) C4'-P energy: -39.996 bonds (distance) P-C4' energy: -36.715 flat angles C4'-P-C4' energy: -44.683 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -44.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -448.557427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.557427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.557427 (E_RNA) where: Base-Base interactions energy: -286.884 where: short stacking energy: -133.495 Base-Backbone interact. energy: 0.228 local terms energy: -161.900626 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -41.759 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -29.136 tors. eta vs tors. theta energy: -32.011 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: 4 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -471.135152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.135152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.135152 (E_RNA) where: Base-Base interactions energy: -329.519 where: short stacking energy: -128.586 Base-Backbone interact. energy: -0.399 local terms energy: -141.217180 where: bonds (distance) C4'-P energy: -36.783 bonds (distance) P-C4' energy: -35.726 flat angles C4'-P-C4' energy: -40.957 flat angles P-C4'-P energy: -7.054 tors. eta vs tors. theta energy: -20.697 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: 2 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -459.080575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.080575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.080575 (E_RNA) where: Base-Base interactions energy: -301.294 where: short stacking energy: -146.093 Base-Backbone interact. energy: -0.047 local terms energy: -157.739838 where: bonds (distance) C4'-P energy: -29.921 bonds (distance) P-C4' energy: -34.367 flat angles C4'-P-C4' energy: -38.668 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -39.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -198.642092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.642092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.642092 (E_RNA) where: Base-Base interactions energy: -107.737 where: short stacking energy: -64.574 Base-Backbone interact. energy: -0.465 local terms energy: -90.440248 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -9.476 tors. eta vs tors. theta energy: -1.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -673.328429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.328429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.328429 (E_RNA) where: Base-Base interactions energy: -470.321 where: short stacking energy: -193.160 Base-Backbone interact. energy: -0.394 local terms energy: -202.613876 where: bonds (distance) C4'-P energy: -35.418 bonds (distance) P-C4' energy: -35.465 flat angles C4'-P-C4' energy: -42.088 flat angles P-C4'-P energy: -31.472 tors. eta vs tors. theta energy: -58.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -681.812506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.812506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.812506 (E_RNA) where: Base-Base interactions energy: -467.176 where: short stacking energy: -200.879 Base-Backbone interact. energy: -0.385 local terms energy: -214.251870 where: bonds (distance) C4'-P energy: -36.551 bonds (distance) P-C4' energy: -39.843 flat angles C4'-P-C4' energy: -45.808 flat angles P-C4'-P energy: -32.006 tors. eta vs tors. theta energy: -60.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -678.453177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.453177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.453177 (E_RNA) where: Base-Base interactions energy: -470.327 where: short stacking energy: -208.416 Base-Backbone interact. energy: -0.647 local terms energy: -207.479015 where: bonds (distance) C4'-P energy: -36.326 bonds (distance) P-C4' energy: -44.262 flat angles C4'-P-C4' energy: -39.923 flat angles P-C4'-P energy: -29.357 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: 4, replica: 10 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -651.678432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.678432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.678432 (E_RNA) where: Base-Base interactions energy: -453.357 where: short stacking energy: -193.069 Base-Backbone interact. energy: 0.563 local terms energy: -198.884605 where: bonds (distance) C4'-P energy: -44.855 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -41.720 flat angles P-C4'-P energy: -33.225 tors. eta vs tors. theta energy: -50.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -620.025798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.025798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.025798 (E_RNA) where: Base-Base interactions energy: -436.804 where: short stacking energy: -177.196 Base-Backbone interact. energy: -0.133 local terms energy: -183.088201 where: bonds (distance) C4'-P energy: -33.289 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -42.487 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -52.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -604.218071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.218071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.218071 (E_RNA) where: Base-Base interactions energy: -406.819 where: short stacking energy: -173.539 Base-Backbone interact. energy: -0.831 local terms energy: -196.567964 where: bonds (distance) C4'-P energy: -40.587 bonds (distance) P-C4' energy: -39.957 flat angles C4'-P-C4' energy: -44.842 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -48.024 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: 5 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -468.167396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.167396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.167396 (E_RNA) where: Base-Base interactions energy: -313.859 where: short stacking energy: -137.405 Base-Backbone interact. energy: 0.041 local terms energy: -154.350366 where: bonds (distance) C4'-P energy: -37.113 bonds (distance) P-C4' energy: -37.907 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -11.556 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: 8, replica: 4 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -473.816981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.816981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.816981 (E_RNA) where: Base-Base interactions energy: -316.020 where: short stacking energy: -143.146 Base-Backbone interact. energy: -1.264 local terms energy: -156.532400 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -33.698 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -27.838 tors. eta vs tors. theta energy: -32.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -454.128351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.128351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.128351 (E_RNA) where: Base-Base interactions energy: -295.616 where: short stacking energy: -131.824 Base-Backbone interact. energy: -0.512 local terms energy: -157.999891 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -35.686 flat angles C4'-P-C4' energy: -36.227 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -36.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -214.560334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.560334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.560334 (E_RNA) where: Base-Base interactions energy: -97.536 where: short stacking energy: -71.262 Base-Backbone interact. energy: -1.034 local terms energy: -115.989913 where: bonds (distance) C4'-P energy: -29.536 bonds (distance) P-C4' energy: -34.528 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -1.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -687.842116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.842116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.842116 (E_RNA) where: Base-Base interactions energy: -474.406 where: short stacking energy: -209.585 Base-Backbone interact. energy: -0.746 local terms energy: -212.689507 where: bonds (distance) C4'-P energy: -37.619 bonds (distance) P-C4' energy: -43.626 flat angles C4'-P-C4' energy: -42.302 flat angles P-C4'-P energy: -28.355 tors. eta vs tors. theta energy: -60.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -678.685435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.685435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.685435 (E_RNA) where: Base-Base interactions energy: -479.817 where: short stacking energy: -205.680 Base-Backbone interact. energy: -1.687 local terms energy: -197.181397 where: bonds (distance) C4'-P energy: -32.688 bonds (distance) P-C4' energy: -35.903 flat angles C4'-P-C4' energy: -41.890 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -60.181 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: 8 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -664.086974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.086974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.086974 (E_RNA) where: Base-Base interactions energy: -470.420 where: short stacking energy: -194.241 Base-Backbone interact. energy: -0.166 local terms energy: -193.500586 where: bonds (distance) C4'-P energy: -33.447 bonds (distance) P-C4' energy: -35.602 flat angles C4'-P-C4' energy: -41.647 flat angles P-C4'-P energy: -25.598 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: 4, replica: 10 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -634.512057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.512057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.512057 (E_RNA) where: Base-Base interactions energy: -439.994 where: short stacking energy: -181.612 Base-Backbone interact. energy: -0.418 local terms energy: -194.099820 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -41.424 flat angles C4'-P-C4' energy: -43.583 flat angles P-C4'-P energy: -28.615 tors. eta vs tors. theta energy: -50.845 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: 6 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -630.980366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.980366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.980366 (E_RNA) where: Base-Base interactions energy: -444.472 where: short stacking energy: -179.787 Base-Backbone interact. energy: -0.683 local terms energy: -185.824909 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -36.755 flat angles C4'-P-C4' energy: -46.795 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -630.565125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.565125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.565125 (E_RNA) where: Base-Base interactions energy: -441.164 where: short stacking energy: -188.996 Base-Backbone interact. energy: -0.860 local terms energy: -188.540686 where: bonds (distance) C4'-P energy: -37.841 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -36.393 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -57.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -476.966038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.966038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.966038 (E_RNA) where: Base-Base interactions energy: -319.327 where: short stacking energy: -125.027 Base-Backbone interact. energy: -0.023 local terms energy: -157.616237 where: bonds (distance) C4'-P energy: -34.103 bonds (distance) P-C4' energy: -38.525 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -28.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -413.609965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.609965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.609965 (E_RNA) where: Base-Base interactions energy: -272.187 where: short stacking energy: -124.100 Base-Backbone interact. energy: 2.115 local terms energy: -143.538101 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -36.232 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -21.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -449.018436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.018436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.018436 (E_RNA) where: Base-Base interactions energy: -311.231 where: short stacking energy: -135.950 Base-Backbone interact. energy: 0.224 local terms energy: -138.011742 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -31.565 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: 1 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -203.467723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.467723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.467723 (E_RNA) where: Base-Base interactions energy: -94.826 where: short stacking energy: -71.526 Base-Backbone interact. energy: -0.337 local terms energy: -108.304456 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -37.040 flat angles C4'-P-C4' energy: -19.221 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -4.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -696.086461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.086461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.086461 (E_RNA) where: Base-Base interactions energy: -488.028 where: short stacking energy: -204.864 Base-Backbone interact. energy: -1.512 local terms energy: -206.546066 where: bonds (distance) C4'-P energy: -38.546 bonds (distance) P-C4' energy: -38.279 flat angles C4'-P-C4' energy: -44.386 flat angles P-C4'-P energy: -28.281 tors. eta vs tors. theta energy: -57.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -662.109330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.109330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.109330 (E_RNA) where: Base-Base interactions energy: -459.536 where: short stacking energy: -198.990 Base-Backbone interact. energy: -1.744 local terms energy: -200.829423 where: bonds (distance) C4'-P energy: -31.528 bonds (distance) P-C4' energy: -37.805 flat angles C4'-P-C4' energy: -46.525 flat angles P-C4'-P energy: -29.891 tors. eta vs tors. theta energy: -55.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -661.807150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.807150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.807150 (E_RNA) where: Base-Base interactions energy: -472.236 where: short stacking energy: -189.393 Base-Backbone interact. energy: -0.371 local terms energy: -189.200480 where: bonds (distance) C4'-P energy: -33.111 bonds (distance) P-C4' energy: -34.442 flat angles C4'-P-C4' energy: -43.715 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -52.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -655.459148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.459148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.459148 (E_RNA) where: Base-Base interactions energy: -460.212 where: short stacking energy: -186.534 Base-Backbone interact. energy: 3.328 local terms energy: -198.575234 where: bonds (distance) C4'-P energy: -35.456 bonds (distance) P-C4' energy: -41.447 flat angles C4'-P-C4' energy: -39.475 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -58.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -626.418009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.418009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.418009 (E_RNA) where: Base-Base interactions energy: -443.032 where: short stacking energy: -185.483 Base-Backbone interact. energy: 0.485 local terms energy: -183.870354 where: bonds (distance) C4'-P energy: -37.003 bonds (distance) P-C4' energy: -34.185 flat angles C4'-P-C4' energy: -41.049 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -46.242 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: 3 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -626.471019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.471019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.471019 (E_RNA) where: Base-Base interactions energy: -448.352 where: short stacking energy: -176.737 Base-Backbone interact. energy: -0.143 local terms energy: -177.976525 where: bonds (distance) C4'-P energy: -31.342 bonds (distance) P-C4' energy: -37.369 flat angles C4'-P-C4' energy: -37.097 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -46.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -483.063985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.063985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.063985 (E_RNA) where: Base-Base interactions energy: -318.412 where: short stacking energy: -136.457 Base-Backbone interact. energy: 0.406 local terms energy: -165.058011 where: bonds (distance) C4'-P energy: -33.353 bonds (distance) P-C4' energy: -33.971 flat angles C4'-P-C4' energy: -36.620 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -36.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -441.928972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.928972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.928972 (E_RNA) where: Base-Base interactions energy: -290.638 where: short stacking energy: -133.626 Base-Backbone interact. energy: -0.421 local terms energy: -150.869791 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -35.532 flat angles C4'-P-C4' energy: -38.282 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -29.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -404.892352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.892352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.892352 (E_RNA) where: Base-Base interactions energy: -253.756 where: short stacking energy: -117.140 Base-Backbone interact. energy: 0.331 local terms energy: -151.467109 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -39.135 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -29.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -178.993899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.993899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.993899 (E_RNA) where: Base-Base interactions energy: -74.660 where: short stacking energy: -50.438 Base-Backbone interact. energy: 2.511 local terms energy: -106.844779 where: bonds (distance) C4'-P energy: -34.752 bonds (distance) P-C4' energy: -34.312 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: 3.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -706.965364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.965364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.965364 (E_RNA) where: Base-Base interactions energy: -489.152 where: short stacking energy: -208.864 Base-Backbone interact. energy: -2.468 local terms energy: -215.345226 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -37.644 flat angles C4'-P-C4' energy: -43.805 flat angles P-C4'-P energy: -34.194 tors. eta vs tors. theta energy: -59.240 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: 426 Temperature: 0.950000 Total energy: -666.710414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.710414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.710414 (E_RNA) where: Base-Base interactions energy: -464.565 where: short stacking energy: -205.988 Base-Backbone interact. energy: -0.263 local terms energy: -201.883130 where: bonds (distance) C4'-P energy: -37.887 bonds (distance) P-C4' energy: -37.261 flat angles C4'-P-C4' energy: -40.649 flat angles P-C4'-P energy: -30.176 tors. eta vs tors. theta energy: -55.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -646.834431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.834431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.834431 (E_RNA) where: Base-Base interactions energy: -451.946 where: short stacking energy: -185.765 Base-Backbone interact. energy: -0.296 local terms energy: -194.592560 where: bonds (distance) C4'-P energy: -33.606 bonds (distance) P-C4' energy: -38.288 flat angles C4'-P-C4' energy: -38.056 flat angles P-C4'-P energy: -30.035 tors. eta vs tors. theta energy: -54.608 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: 8 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -628.568675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.568675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.568675 (E_RNA) where: Base-Base interactions energy: -431.402 where: short stacking energy: -178.860 Base-Backbone interact. energy: -0.551 local terms energy: -196.616283 where: bonds (distance) C4'-P energy: -33.744 bonds (distance) P-C4' energy: -38.858 flat angles C4'-P-C4' energy: -40.441 flat angles P-C4'-P energy: -29.813 tors. eta vs tors. theta energy: -53.760 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: 3 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -633.965421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.965421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.965421 (E_RNA) where: Base-Base interactions energy: -447.866 where: short stacking energy: -182.184 Base-Backbone interact. energy: -1.060 local terms energy: -185.039331 where: bonds (distance) C4'-P energy: -31.242 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -42.780 flat angles P-C4'-P energy: -28.828 tors. eta vs tors. theta energy: -52.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -614.301963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.301963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.301963 (E_RNA) where: Base-Base interactions energy: -434.422 where: short stacking energy: -182.151 Base-Backbone interact. energy: -0.793 local terms energy: -179.086957 where: bonds (distance) C4'-P energy: -35.757 bonds (distance) P-C4' energy: -32.976 flat angles C4'-P-C4' energy: -38.203 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -50.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -487.088633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.088633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.088633 (E_RNA) where: Base-Base interactions energy: -324.742 where: short stacking energy: -132.392 Base-Backbone interact. energy: -0.091 local terms energy: -162.255517 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -40.411 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -33.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -411.947883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.947883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.947883 (E_RNA) where: Base-Base interactions energy: -250.884 where: short stacking energy: -103.694 Base-Backbone interact. energy: -0.395 local terms energy: -160.668690 where: bonds (distance) C4'-P energy: -37.583 bonds (distance) P-C4' energy: -35.903 flat angles C4'-P-C4' energy: -36.120 flat angles P-C4'-P energy: -28.664 tors. eta vs tors. theta energy: -22.398 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: 4 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -400.885044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.885044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.885044 (E_RNA) where: Base-Base interactions energy: -256.411 where: short stacking energy: -115.459 Base-Backbone interact. energy: -0.689 local terms energy: -143.784578 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -32.371 flat angles C4'-P-C4' energy: -39.215 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -22.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -195.611907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.611907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.611907 (E_RNA) where: Base-Base interactions energy: -103.491 where: short stacking energy: -55.926 Base-Backbone interact. energy: 0.987 local terms energy: -93.108274 where: bonds (distance) C4'-P energy: -32.636 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: 6.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -708.438767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.438767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.438767 (E_RNA) where: Base-Base interactions energy: -502.384 where: short stacking energy: -199.060 Base-Backbone interact. energy: -2.087 local terms energy: -203.967685 where: bonds (distance) C4'-P energy: -42.123 bonds (distance) P-C4' energy: -38.995 flat angles C4'-P-C4' energy: -37.045 flat angles P-C4'-P energy: -29.995 tors. eta vs tors. theta energy: -55.810 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: 7 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -673.776298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.776298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.776298 (E_RNA) where: Base-Base interactions energy: -466.667 where: short stacking energy: -195.307 Base-Backbone interact. energy: -1.606 local terms energy: -205.503192 where: bonds (distance) C4'-P energy: -40.634 bonds (distance) P-C4' energy: -44.070 flat angles C4'-P-C4' energy: -39.382 flat angles P-C4'-P energy: -29.707 tors. eta vs tors. theta energy: -51.711 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: 10 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -661.647501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.647501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.647501 (E_RNA) where: Base-Base interactions energy: -455.172 where: short stacking energy: -192.252 Base-Backbone interact. energy: -1.068 local terms energy: -205.407290 where: bonds (distance) C4'-P energy: -37.757 bonds (distance) P-C4' energy: -34.146 flat angles C4'-P-C4' energy: -43.403 flat angles P-C4'-P energy: -31.688 tors. eta vs tors. theta energy: -58.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -647.528483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.528483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.528483 (E_RNA) where: Base-Base interactions energy: -448.369 where: short stacking energy: -193.600 Base-Backbone interact. energy: 0.196 local terms energy: -199.355136 where: bonds (distance) C4'-P energy: -34.164 bonds (distance) P-C4' energy: -38.622 flat angles C4'-P-C4' energy: -42.936 flat angles P-C4'-P energy: -29.104 tors. eta vs tors. theta energy: -54.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -637.820730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.820730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.820730 (E_RNA) where: Base-Base interactions energy: -440.791 where: short stacking energy: -182.279 Base-Backbone interact. energy: 2.361 local terms energy: -199.390888 where: bonds (distance) C4'-P energy: -32.614 bonds (distance) P-C4' energy: -36.598 flat angles C4'-P-C4' energy: -40.942 flat angles P-C4'-P energy: -28.852 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: 6, replica: 6 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -591.949056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.949056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.949056 (E_RNA) where: Base-Base interactions energy: -420.976 where: short stacking energy: -177.180 Base-Backbone interact. energy: 1.728 local terms energy: -172.701668 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -37.387 flat angles C4'-P-C4' energy: -36.940 flat angles P-C4'-P energy: -29.442 tors. eta vs tors. theta energy: -43.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -479.165310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.165310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.165310 (E_RNA) where: Base-Base interactions energy: -340.754 where: short stacking energy: -148.798 Base-Backbone interact. energy: -0.108 local terms energy: -138.303825 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -35.799 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -34.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -430.110504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.110504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.110504 (E_RNA) where: Base-Base interactions energy: -276.681 where: short stacking energy: -121.217 Base-Backbone interact. energy: -0.488 local terms energy: -152.942052 where: bonds (distance) C4'-P energy: -31.865 bonds (distance) P-C4' energy: -37.458 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -37.345 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: 9, replica: 4 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -418.235395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.235395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.235395 (E_RNA) where: Base-Base interactions energy: -266.447 where: short stacking energy: -127.645 Base-Backbone interact. energy: -0.079 local terms energy: -151.709637 where: bonds (distance) C4'-P energy: -33.738 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -37.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -260.904536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.904536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.904536 (E_RNA) where: Base-Base interactions energy: -134.197 where: short stacking energy: -57.736 Base-Backbone interact. energy: -0.528 local terms energy: -126.179334 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -41.517 flat angles C4'-P-C4' energy: -34.947 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -9.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -691.637196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.637196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.637196 (E_RNA) where: Base-Base interactions energy: -488.420 where: short stacking energy: -199.812 Base-Backbone interact. energy: -1.421 local terms energy: -201.796643 where: bonds (distance) C4'-P energy: -32.347 bonds (distance) P-C4' energy: -37.942 flat angles C4'-P-C4' energy: -41.508 flat angles P-C4'-P energy: -33.154 tors. eta vs tors. theta energy: -56.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -676.857752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.857752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.857752 (E_RNA) where: Base-Base interactions energy: -470.330 where: short stacking energy: -192.774 Base-Backbone interact. energy: -0.605 local terms energy: -205.923558 where: bonds (distance) C4'-P energy: -34.432 bonds (distance) P-C4' energy: -38.357 flat angles C4'-P-C4' energy: -43.907 flat angles P-C4'-P energy: -32.795 tors. eta vs tors. theta energy: -56.433 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: 3, replica: 10 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -638.462039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.462039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.462039 (E_RNA) where: Base-Base interactions energy: -453.390 where: short stacking energy: -183.972 Base-Backbone interact. energy: -1.296 local terms energy: -183.775783 where: bonds (distance) C4'-P energy: -36.600 bonds (distance) P-C4' energy: -36.141 flat angles C4'-P-C4' energy: -40.594 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -44.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -651.694491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.694491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.694491 (E_RNA) where: Base-Base interactions energy: -463.343 where: short stacking energy: -183.134 Base-Backbone interact. energy: -0.800 local terms energy: -187.551591 where: bonds (distance) C4'-P energy: -37.481 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -37.923 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -54.712 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: 8 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -606.445794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.445794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.445794 (E_RNA) where: Base-Base interactions energy: -422.116 where: short stacking energy: -167.205 Base-Backbone interact. energy: -0.552 local terms energy: -183.777361 where: bonds (distance) C4'-P energy: -35.646 bonds (distance) P-C4' energy: -34.396 flat angles C4'-P-C4' energy: -37.088 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -52.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -615.821468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.821468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.821468 (E_RNA) where: Base-Base interactions energy: -428.172 where: short stacking energy: -173.486 Base-Backbone interact. energy: -2.232 local terms energy: -185.417871 where: bonds (distance) C4'-P energy: -39.974 bonds (distance) P-C4' energy: -34.787 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -52.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -540.960420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.960420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.960420 (E_RNA) where: Base-Base interactions energy: -386.884 where: short stacking energy: -160.240 Base-Backbone interact. energy: -0.331 local terms energy: -153.745121 where: bonds (distance) C4'-P energy: -34.034 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -43.832 flat angles P-C4'-P energy: -9.547 tors. eta vs tors. theta energy: -44.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -476.253939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.253939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.253939 (E_RNA) where: Base-Base interactions energy: -321.482 where: short stacking energy: -157.614 Base-Backbone interact. energy: -0.028 local terms energy: -154.744221 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -38.471 flat angles P-C4'-P energy: -27.665 tors. eta vs tors. theta energy: -40.583 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: 4 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -391.212536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.212536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.212536 (E_RNA) where: Base-Base interactions energy: -251.048 where: short stacking energy: -109.552 Base-Backbone interact. energy: -1.305 local terms energy: -138.859319 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -36.722 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -22.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -241.371420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.371420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.371420 (E_RNA) where: Base-Base interactions energy: -126.516 where: short stacking energy: -73.804 Base-Backbone interact. energy: -0.845 local terms energy: -114.010400 where: bonds (distance) C4'-P energy: -41.792 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -3.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -695.468195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.468195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.468195 (E_RNA) where: Base-Base interactions energy: -505.627 where: short stacking energy: -210.791 Base-Backbone interact. energy: -3.009 local terms energy: -186.831621 where: bonds (distance) C4'-P energy: -28.745 bonds (distance) P-C4' energy: -34.660 flat angles C4'-P-C4' energy: -40.729 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -56.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -666.529417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.529417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.529417 (E_RNA) where: Base-Base interactions energy: -467.338 where: short stacking energy: -192.897 Base-Backbone interact. energy: -0.054 local terms energy: -199.137996 where: bonds (distance) C4'-P energy: -32.909 bonds (distance) P-C4' energy: -38.655 flat angles C4'-P-C4' energy: -43.743 flat angles P-C4'-P energy: -28.742 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: 3, replica: 10 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -661.349793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.349793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.349793 (E_RNA) where: Base-Base interactions energy: -472.252 where: short stacking energy: -191.585 Base-Backbone interact. energy: 0.189 local terms energy: -189.286684 where: bonds (distance) C4'-P energy: -36.263 bonds (distance) P-C4' energy: -39.490 flat angles C4'-P-C4' energy: -35.921 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -54.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -646.019397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.019397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.019397 (E_RNA) where: Base-Base interactions energy: -448.008 where: short stacking energy: -174.114 Base-Backbone interact. energy: -0.787 local terms energy: -197.223857 where: bonds (distance) C4'-P energy: -35.155 bonds (distance) P-C4' energy: -44.298 flat angles C4'-P-C4' energy: -38.223 flat angles P-C4'-P energy: -28.992 tors. eta vs tors. theta energy: -50.555 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: 8 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -611.020844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.020844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.020844 (E_RNA) where: Base-Base interactions energy: -423.482 where: short stacking energy: -165.032 Base-Backbone interact. energy: -1.426 local terms energy: -186.112351 where: bonds (distance) C4'-P energy: -34.607 bonds (distance) P-C4' energy: -40.712 flat angles C4'-P-C4' energy: -36.293 flat angles P-C4'-P energy: -27.202 tors. eta vs tors. theta energy: -47.298 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: 6, replica: 6 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -611.495667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.495667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.495667 (E_RNA) where: Base-Base interactions energy: -418.377 where: short stacking energy: -177.742 Base-Backbone interact. energy: -0.426 local terms energy: -192.692386 where: bonds (distance) C4'-P energy: -37.655 bonds (distance) P-C4' energy: -35.139 flat angles C4'-P-C4' energy: -43.052 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -51.648 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: 7, replica: 5 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -554.615512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.615512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.615512 (E_RNA) where: Base-Base interactions energy: -372.119 where: short stacking energy: -157.281 Base-Backbone interact. energy: -0.469 local terms energy: -182.028194 where: bonds (distance) C4'-P energy: -38.469 bonds (distance) P-C4' energy: -37.949 flat angles C4'-P-C4' energy: -41.969 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -37.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -485.407163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.407163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.407163 (E_RNA) where: Base-Base interactions energy: -320.520 where: short stacking energy: -149.410 Base-Backbone interact. energy: -0.520 local terms energy: -164.366939 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -36.800 flat angles C4'-P-C4' energy: -38.262 flat angles P-C4'-P energy: -28.699 tors. eta vs tors. theta energy: -37.207 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: 4 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -393.300253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.300253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.300253 (E_RNA) where: Base-Base interactions energy: -247.511 where: short stacking energy: -111.348 Base-Backbone interact. energy: -1.298 local terms energy: -144.491134 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -40.953 flat angles C4'-P-C4' energy: -35.046 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -21.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -220.005886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.005886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.005886 (E_RNA) where: Base-Base interactions energy: -107.998 where: short stacking energy: -69.715 Base-Backbone interact. energy: 0.161 local terms energy: -112.169001 where: bonds (distance) C4'-P energy: -32.168 bonds (distance) P-C4' energy: -32.911 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -1.155 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: 9 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -703.564848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.564848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.564848 (E_RNA) where: Base-Base interactions energy: -494.357 where: short stacking energy: -216.151 Base-Backbone interact. energy: -0.567 local terms energy: -208.640886 where: bonds (distance) C4'-P energy: -38.222 bonds (distance) P-C4' energy: -43.726 flat angles C4'-P-C4' energy: -41.162 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -58.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -673.585768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.585768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.585768 (E_RNA) where: Base-Base interactions energy: -470.348 where: short stacking energy: -195.767 Base-Backbone interact. energy: -0.662 local terms energy: -202.576011 where: bonds (distance) C4'-P energy: -39.734 bonds (distance) P-C4' energy: -43.504 flat angles C4'-P-C4' energy: -38.918 flat angles P-C4'-P energy: -29.427 tors. eta vs tors. theta energy: -50.993 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: 3 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -658.641924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.641924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.641924 (E_RNA) where: Base-Base interactions energy: -466.731 where: short stacking energy: -199.551 Base-Backbone interact. energy: -2.228 local terms energy: -189.683251 where: bonds (distance) C4'-P energy: -31.744 bonds (distance) P-C4' energy: -38.054 flat angles C4'-P-C4' energy: -38.622 flat angles P-C4'-P energy: -25.423 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: 10 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -662.929226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.929226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.929226 (E_RNA) where: Base-Base interactions energy: -462.810 where: short stacking energy: -190.690 Base-Backbone interact. energy: -1.102 local terms energy: -199.016300 where: bonds (distance) C4'-P energy: -35.655 bonds (distance) P-C4' energy: -43.393 flat angles C4'-P-C4' energy: -37.717 flat angles P-C4'-P energy: -30.842 tors. eta vs tors. theta energy: -51.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -609.296721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.296721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.296721 (E_RNA) where: Base-Base interactions energy: -417.105 where: short stacking energy: -179.105 Base-Backbone interact. energy: -0.805 local terms energy: -191.386773 where: bonds (distance) C4'-P energy: -34.820 bonds (distance) P-C4' energy: -33.899 flat angles C4'-P-C4' energy: -38.389 flat angles P-C4'-P energy: -31.087 tors. eta vs tors. theta energy: -53.191 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: 8 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -597.325946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.325946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.325946 (E_RNA) where: Base-Base interactions energy: -422.913 where: short stacking energy: -164.334 Base-Backbone interact. energy: -1.038 local terms energy: -173.375509 where: bonds (distance) C4'-P energy: -34.754 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -35.055 flat angles P-C4'-P energy: -29.457 tors. eta vs tors. theta energy: -43.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -535.715618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.715618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.715618 (E_RNA) where: Base-Base interactions energy: -361.507 where: short stacking energy: -151.566 Base-Backbone interact. energy: -0.973 local terms energy: -173.235860 where: bonds (distance) C4'-P energy: -37.491 bonds (distance) P-C4' energy: -38.167 flat angles C4'-P-C4' energy: -36.320 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -36.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -469.274402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.274402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.274402 (E_RNA) where: Base-Base interactions energy: -303.487 where: short stacking energy: -130.409 Base-Backbone interact. energy: 1.133 local terms energy: -166.920847 where: bonds (distance) C4'-P energy: -32.528 bonds (distance) P-C4' energy: -40.444 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -28.992 tors. eta vs tors. theta energy: -33.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -418.920202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.920202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.920202 (E_RNA) where: Base-Base interactions energy: -260.106 where: short stacking energy: -111.417 Base-Backbone interact. energy: -0.150 local terms energy: -158.663835 where: bonds (distance) C4'-P energy: -33.823 bonds (distance) P-C4' energy: -39.251 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -29.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -226.682829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.682829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.682829 (E_RNA) where: Base-Base interactions energy: -133.146 where: short stacking energy: -73.736 Base-Backbone interact. energy: -0.544 local terms energy: -92.992723 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -30.730 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -11.947 tors. eta vs tors. theta energy: -0.900 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: 1, replica: 9 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -702.572236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.572236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.572236 (E_RNA) where: Base-Base interactions energy: -497.099 where: short stacking energy: -211.322 Base-Backbone interact. energy: -0.627 local terms energy: -204.845798 where: bonds (distance) C4'-P energy: -36.162 bonds (distance) P-C4' energy: -34.831 flat angles C4'-P-C4' energy: -42.234 flat angles P-C4'-P energy: -33.993 tors. eta vs tors. theta energy: -57.626 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: 7 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -684.002282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.002282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.002282 (E_RNA) where: Base-Base interactions energy: -470.925 where: short stacking energy: -187.461 Base-Backbone interact. energy: -0.313 local terms energy: -212.764982 where: bonds (distance) C4'-P energy: -41.763 bonds (distance) P-C4' energy: -42.814 flat angles C4'-P-C4' energy: -43.570 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -58.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -641.317400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.317400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.317400 (E_RNA) where: Base-Base interactions energy: -437.581 where: short stacking energy: -182.497 Base-Backbone interact. energy: 1.309 local terms energy: -205.044832 where: bonds (distance) C4'-P energy: -41.523 bonds (distance) P-C4' energy: -42.094 flat angles C4'-P-C4' energy: -39.440 flat angles P-C4'-P energy: -28.315 tors. eta vs tors. theta energy: -53.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -653.103719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.103719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.103719 (E_RNA) where: Base-Base interactions energy: -479.768 where: short stacking energy: -196.132 Base-Backbone interact. energy: -1.312 local terms energy: -172.023854 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -42.961 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -50.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -623.224440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.224440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.224440 (E_RNA) where: Base-Base interactions energy: -434.982 where: short stacking energy: -189.736 Base-Backbone interact. energy: 0.264 local terms energy: -188.506272 where: bonds (distance) C4'-P energy: -38.934 bonds (distance) P-C4' energy: -33.297 flat angles C4'-P-C4' energy: -37.426 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -55.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -567.962755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.962755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.962755 (E_RNA) where: Base-Base interactions energy: -377.442 where: short stacking energy: -159.447 Base-Backbone interact. energy: -0.507 local terms energy: -190.013521 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -40.138 flat angles C4'-P-C4' energy: -43.548 flat angles P-C4'-P energy: -30.168 tors. eta vs tors. theta energy: -46.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -570.994048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.994048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.994048 (E_RNA) where: Base-Base interactions energy: -407.789 where: short stacking energy: -150.680 Base-Backbone interact. energy: -0.356 local terms energy: -162.849193 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -32.903 flat angles C4'-P-C4' energy: -40.241 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -43.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -461.952210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.952210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.952210 (E_RNA) where: Base-Base interactions energy: -312.032 where: short stacking energy: -144.074 Base-Backbone interact. energy: 0.698 local terms energy: -150.619134 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -26.922 tors. eta vs tors. theta energy: -39.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -402.329317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.329317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.329317 (E_RNA) where: Base-Base interactions energy: -248.672 where: short stacking energy: -117.193 Base-Backbone interact. energy: 1.188 local terms energy: -154.845392 where: bonds (distance) C4'-P energy: -36.007 bonds (distance) P-C4' energy: -32.566 flat angles C4'-P-C4' energy: -37.082 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -28.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -206.198426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.198426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.198426 (E_RNA) where: Base-Base interactions energy: -102.849 where: short stacking energy: -57.240 Base-Backbone interact. energy: -1.038 local terms energy: -102.311456 where: bonds (distance) C4'-P energy: -31.049 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -37.989 flat angles P-C4'-P energy: -6.096 tors. eta vs tors. theta energy: 2.968 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: 1, replica: 9 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -712.642789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.642789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.642789 (E_RNA) where: Base-Base interactions energy: -500.469 where: short stacking energy: -218.096 Base-Backbone interact. energy: -1.654 local terms energy: -210.520125 where: bonds (distance) C4'-P energy: -33.311 bonds (distance) P-C4' energy: -42.236 flat angles C4'-P-C4' energy: -44.762 flat angles P-C4'-P energy: -33.209 tors. eta vs tors. theta energy: -57.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -679.178065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.178065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.178065 (E_RNA) where: Base-Base interactions energy: -468.591 where: short stacking energy: -188.332 Base-Backbone interact. energy: -2.596 local terms energy: -207.990364 where: bonds (distance) C4'-P energy: -32.859 bonds (distance) P-C4' energy: -36.603 flat angles C4'-P-C4' energy: -44.482 flat angles P-C4'-P energy: -34.608 tors. eta vs tors. theta energy: -59.438 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: 10 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -640.164400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.164400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.164400 (E_RNA) where: Base-Base interactions energy: -456.132 where: short stacking energy: -175.049 Base-Backbone interact. energy: -0.492 local terms energy: -183.539760 where: bonds (distance) C4'-P energy: -37.476 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -39.507 flat angles P-C4'-P energy: -32.196 tors. eta vs tors. theta energy: -42.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -635.338440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.338440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.338440 (E_RNA) where: Base-Base interactions energy: -444.672 where: short stacking energy: -178.084 Base-Backbone interact. energy: -0.138 local terms energy: -190.528435 where: bonds (distance) C4'-P energy: -37.715 bonds (distance) P-C4' energy: -33.713 flat angles C4'-P-C4' energy: -43.176 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -50.592 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: 5 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -596.680006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.680006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.680006 (E_RNA) where: Base-Base interactions energy: -403.023 where: short stacking energy: -176.333 Base-Backbone interact. energy: 0.113 local terms energy: -193.769507 where: bonds (distance) C4'-P energy: -38.587 bonds (distance) P-C4' energy: -40.133 flat angles C4'-P-C4' energy: -42.986 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -51.174 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: 6, replica: 6 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -579.033248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.033248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.033248 (E_RNA) where: Base-Base interactions energy: -407.731 where: short stacking energy: -161.047 Base-Backbone interact. energy: -0.558 local terms energy: -170.744145 where: bonds (distance) C4'-P energy: -42.526 bonds (distance) P-C4' energy: -31.701 flat angles C4'-P-C4' energy: -36.188 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -40.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -567.280286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.280286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.280286 (E_RNA) where: Base-Base interactions energy: -406.366 where: short stacking energy: -160.070 Base-Backbone interact. energy: -0.783 local terms energy: -160.131596 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -36.588 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -45.958 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: 8, replica: 2 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -444.650781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.650781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.650781 (E_RNA) where: Base-Base interactions energy: -291.523 where: short stacking energy: -135.461 Base-Backbone interact. energy: -0.199 local terms energy: -152.929261 where: bonds (distance) C4'-P energy: -37.974 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -36.467 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -32.732 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: 4 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -417.844978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.844978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.844978 (E_RNA) where: Base-Base interactions energy: -275.945 where: short stacking energy: -118.640 Base-Backbone interact. energy: 1.177 local terms energy: -143.077184 where: bonds (distance) C4'-P energy: -35.689 bonds (distance) P-C4' energy: -39.976 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -19.094 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: 10, replica: 1 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -178.641198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.641198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.641198 (E_RNA) where: Base-Base interactions energy: -67.012 where: short stacking energy: -56.024 Base-Backbone interact. energy: 0.119 local terms energy: -111.748038 where: bonds (distance) C4'-P energy: -30.042 bonds (distance) P-C4' energy: -36.811 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: 7.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -698.622731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.622731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.622731 (E_RNA) where: Base-Base interactions energy: -481.915 where: short stacking energy: -201.885 Base-Backbone interact. energy: -0.529 local terms energy: -216.178442 where: bonds (distance) C4'-P energy: -40.355 bonds (distance) P-C4' energy: -35.608 flat angles C4'-P-C4' energy: -46.046 flat angles P-C4'-P energy: -36.663 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: 2, replica: 10 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -671.603022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.603022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.603022 (E_RNA) where: Base-Base interactions energy: -456.758 where: short stacking energy: -196.071 Base-Backbone interact. energy: 0.003 local terms energy: -214.848010 where: bonds (distance) C4'-P energy: -43.865 bonds (distance) P-C4' energy: -43.298 flat angles C4'-P-C4' energy: -40.853 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -60.338 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: 7 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -666.499237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.499237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.499237 (E_RNA) where: Base-Base interactions energy: -468.616 where: short stacking energy: -202.603 Base-Backbone interact. energy: -0.135 local terms energy: -197.748719 where: bonds (distance) C4'-P energy: -35.721 bonds (distance) P-C4' energy: -34.186 flat angles C4'-P-C4' energy: -41.817 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -60.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -650.889848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.889848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.889848 (E_RNA) where: Base-Base interactions energy: -453.447 where: short stacking energy: -181.057 Base-Backbone interact. energy: -0.439 local terms energy: -197.003398 where: bonds (distance) C4'-P energy: -36.466 bonds (distance) P-C4' energy: -37.072 flat angles C4'-P-C4' energy: -41.405 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -55.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -591.476717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.476717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.476717 (E_RNA) where: Base-Base interactions energy: -409.554 where: short stacking energy: -176.404 Base-Backbone interact. energy: -0.232 local terms energy: -181.691166 where: bonds (distance) C4'-P energy: -30.803 bonds (distance) P-C4' energy: -38.492 flat angles C4'-P-C4' energy: -34.929 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -53.056 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: 6, replica: 6 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -585.237687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.237687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.237687 (E_RNA) where: Base-Base interactions energy: -394.469 where: short stacking energy: -165.039 Base-Backbone interact. energy: -0.649 local terms energy: -190.119756 where: bonds (distance) C4'-P energy: -36.121 bonds (distance) P-C4' energy: -38.472 flat angles C4'-P-C4' energy: -39.458 flat angles P-C4'-P energy: -31.227 tors. eta vs tors. theta energy: -44.842 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: 8 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -601.729409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.729409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.729409 (E_RNA) where: Base-Base interactions energy: -418.102 where: short stacking energy: -163.070 Base-Backbone interact. energy: -1.129 local terms energy: -182.497690 where: bonds (distance) C4'-P energy: -40.307 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -39.455 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -47.515 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: 2 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -452.617786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.617786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.617786 (E_RNA) where: Base-Base interactions energy: -294.146 where: short stacking energy: -132.837 Base-Backbone interact. energy: 0.202 local terms energy: -158.673268 where: bonds (distance) C4'-P energy: -30.368 bonds (distance) P-C4' energy: -34.048 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -36.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -398.199100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.199100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.199100 (E_RNA) where: Base-Base interactions energy: -256.089 where: short stacking energy: -112.571 Base-Backbone interact. energy: -0.396 local terms energy: -141.713195 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -36.947 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -28.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -180.140398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.140398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.140398 (E_RNA) where: Base-Base interactions energy: -65.028 where: short stacking energy: -59.766 Base-Backbone interact. energy: 0.460 local terms energy: -115.572429 where: bonds (distance) C4'-P energy: -31.091 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -36.001 flat angles P-C4'-P energy: -21.718 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: 1, replica: 10 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -699.594813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.594813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.594813 (E_RNA) where: Base-Base interactions energy: -482.342 where: short stacking energy: -198.711 Base-Backbone interact. energy: -2.761 local terms energy: -214.491616 where: bonds (distance) C4'-P energy: -41.983 bonds (distance) P-C4' energy: -37.795 flat angles C4'-P-C4' energy: -43.167 flat angles P-C4'-P energy: -30.838 tors. eta vs tors. theta energy: -60.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -676.382226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.382226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.382226 (E_RNA) where: Base-Base interactions energy: -468.619 where: short stacking energy: -201.367 Base-Backbone interact. energy: -0.144 local terms energy: -207.620187 where: bonds (distance) C4'-P energy: -42.718 bonds (distance) P-C4' energy: -35.964 flat angles C4'-P-C4' energy: -44.485 flat angles P-C4'-P energy: -26.589 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: 3, replica: 3 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -649.813242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.813242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.813242 (E_RNA) where: Base-Base interactions energy: -456.753 where: short stacking energy: -183.814 Base-Backbone interact. energy: 2.187 local terms energy: -195.247569 where: bonds (distance) C4'-P energy: -31.794 bonds (distance) P-C4' energy: -33.817 flat angles C4'-P-C4' energy: -43.958 flat angles P-C4'-P energy: -29.009 tors. eta vs tors. theta energy: -56.669 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: 7 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -630.068227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.068227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.068227 (E_RNA) where: Base-Base interactions energy: -433.767 where: short stacking energy: -177.004 Base-Backbone interact. energy: -0.229 local terms energy: -196.072807 where: bonds (distance) C4'-P energy: -40.084 bonds (distance) P-C4' energy: -41.122 flat angles C4'-P-C4' energy: -39.622 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -613.773219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.773219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.773219 (E_RNA) where: Base-Base interactions energy: -431.339 where: short stacking energy: -191.785 Base-Backbone interact. energy: -0.584 local terms energy: -181.849775 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -39.289 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -51.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -568.573384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.573384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.573384 (E_RNA) where: Base-Base interactions energy: -403.454 where: short stacking energy: -164.308 Base-Backbone interact. energy: -0.211 local terms energy: -164.908866 where: bonds (distance) C4'-P energy: -33.561 bonds (distance) P-C4' energy: -33.857 flat angles C4'-P-C4' energy: -37.178 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -39.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -575.457452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.457452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.457452 (E_RNA) where: Base-Base interactions energy: -399.761 where: short stacking energy: -160.713 Base-Backbone interact. energy: -0.532 local terms energy: -175.164550 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -43.835 flat angles C4'-P-C4' energy: -39.274 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -40.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -459.860469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.860469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.860469 (E_RNA) where: Base-Base interactions energy: -321.942 where: short stacking energy: -141.226 Base-Backbone interact. energy: 0.142 local terms energy: -138.060225 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -30.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -415.036579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.036579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.036579 (E_RNA) where: Base-Base interactions energy: -275.268 where: short stacking energy: -125.619 Base-Backbone interact. energy: -0.517 local terms energy: -139.251108 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -26.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -178.828913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.828913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.828913 (E_RNA) where: Base-Base interactions energy: -60.353 where: short stacking energy: -59.669 Base-Backbone interact. energy: -0.927 local terms energy: -117.548325 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -39.730 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -6.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -699.359999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.359999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.359999 (E_RNA) where: Base-Base interactions energy: -485.275 where: short stacking energy: -204.777 Base-Backbone interact. energy: -0.112 local terms energy: -213.973644 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -37.017 flat angles C4'-P-C4' energy: -46.702 flat angles P-C4'-P energy: -33.074 tors. eta vs tors. theta energy: -57.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -664.337934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.337934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.337934 (E_RNA) where: Base-Base interactions energy: -451.342 where: short stacking energy: -192.795 Base-Backbone interact. energy: -0.280 local terms energy: -212.716178 where: bonds (distance) C4'-P energy: -40.027 bonds (distance) P-C4' energy: -42.458 flat angles C4'-P-C4' energy: -46.055 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -58.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -670.030516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.030516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.030516 (E_RNA) where: Base-Base interactions energy: -468.050 where: short stacking energy: -205.712 Base-Backbone interact. energy: -0.160 local terms energy: -201.819790 where: bonds (distance) C4'-P energy: -42.267 bonds (distance) P-C4' energy: -36.023 flat angles C4'-P-C4' energy: -40.347 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -59.545 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: 4, replica: 7 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -649.852524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.852524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.852524 (E_RNA) where: Base-Base interactions energy: -447.335 where: short stacking energy: -183.943 Base-Backbone interact. energy: -0.866 local terms energy: -201.651957 where: bonds (distance) C4'-P energy: -42.525 bonds (distance) P-C4' energy: -40.996 flat angles C4'-P-C4' energy: -37.868 flat angles P-C4'-P energy: -28.879 tors. eta vs tors. theta energy: -51.384 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: 5 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -575.762042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.762042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.762042 (E_RNA) where: Base-Base interactions energy: -402.717 where: short stacking energy: -177.838 Base-Backbone interact. energy: 0.429 local terms energy: -173.473764 where: bonds (distance) C4'-P energy: -37.908 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -43.116 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -44.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -595.806298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.806298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.806298 (E_RNA) where: Base-Base interactions energy: -422.871 where: short stacking energy: -173.240 Base-Backbone interact. energy: -0.909 local terms energy: -172.026171 where: bonds (distance) C4'-P energy: -31.913 bonds (distance) P-C4' energy: -36.621 flat angles C4'-P-C4' energy: -37.645 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -45.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -591.998876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.998876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.998876 (E_RNA) where: Base-Base interactions energy: -434.240 where: short stacking energy: -169.300 Base-Backbone interact. energy: -0.710 local terms energy: -157.049024 where: bonds (distance) C4'-P energy: -31.805 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -38.280 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -45.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -422.983575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.983575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.983575 (E_RNA) where: Base-Base interactions energy: -278.649 where: short stacking energy: -144.474 Base-Backbone interact. energy: -0.793 local terms energy: -143.542244 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -29.509 tors. eta vs tors. theta energy: -31.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -469.779600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.779600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.779600 (E_RNA) where: Base-Base interactions energy: -316.064 where: short stacking energy: -141.135 Base-Backbone interact. energy: -1.025 local terms energy: -152.689793 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -33.627 flat angles C4'-P-C4' energy: -35.647 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -37.339 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: 1 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -193.367065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.367065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.367065 (E_RNA) where: Base-Base interactions energy: -87.102 where: short stacking energy: -69.840 Base-Backbone interact. energy: 2.192 local terms energy: -108.457269 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -32.264 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -5.914 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: 3 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -662.601426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.601426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.601426 (E_RNA) where: Base-Base interactions energy: -454.043 where: short stacking energy: -184.356 Base-Backbone interact. energy: -0.718 local terms energy: -207.840504 where: bonds (distance) C4'-P energy: -42.049 bonds (distance) P-C4' energy: -39.813 flat angles C4'-P-C4' energy: -41.724 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -58.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -702.721231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.721231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.721231 (E_RNA) where: Base-Base interactions energy: -489.195 where: short stacking energy: -198.331 Base-Backbone interact. energy: -0.216 local terms energy: -213.309610 where: bonds (distance) C4'-P energy: -37.445 bonds (distance) P-C4' energy: -36.974 flat angles C4'-P-C4' energy: -46.074 flat angles P-C4'-P energy: -31.516 tors. eta vs tors. theta energy: -61.300 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: 9 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -661.476177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.476177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.476177 (E_RNA) where: Base-Base interactions energy: -462.175 where: short stacking energy: -207.003 Base-Backbone interact. energy: -0.061 local terms energy: -199.240087 where: bonds (distance) C4'-P energy: -36.047 bonds (distance) P-C4' energy: -35.804 flat angles C4'-P-C4' energy: -47.840 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -57.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -636.550736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.550736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.550736 (E_RNA) where: Base-Base interactions energy: -441.838 where: short stacking energy: -177.947 Base-Backbone interact. energy: 0.816 local terms energy: -195.528481 where: bonds (distance) C4'-P energy: -31.875 bonds (distance) P-C4' energy: -38.883 flat angles C4'-P-C4' energy: -44.444 flat angles P-C4'-P energy: -29.272 tors. eta vs tors. theta energy: -51.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -632.985592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.985592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.985592 (E_RNA) where: Base-Base interactions energy: -446.555 where: short stacking energy: -183.272 Base-Backbone interact. energy: 1.704 local terms energy: -188.134511 where: bonds (distance) C4'-P energy: -33.116 bonds (distance) P-C4' energy: -37.107 flat angles C4'-P-C4' energy: -40.190 flat angles P-C4'-P energy: -31.203 tors. eta vs tors. theta energy: -46.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -561.727446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.727446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.727446 (E_RNA) where: Base-Base interactions energy: -380.965 where: short stacking energy: -155.018 Base-Backbone interact. energy: -0.170 local terms energy: -180.592502 where: bonds (distance) C4'-P energy: -33.016 bonds (distance) P-C4' energy: -40.965 flat angles C4'-P-C4' energy: -35.150 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -44.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -584.905416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.905416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.905416 (E_RNA) where: Base-Base interactions energy: -407.703 where: short stacking energy: -175.499 Base-Backbone interact. energy: 0.788 local terms energy: -177.990345 where: bonds (distance) C4'-P energy: -31.997 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -38.258 flat angles P-C4'-P energy: -32.681 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -404.008573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.008573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.008573 (E_RNA) where: Base-Base interactions energy: -270.273 where: short stacking energy: -120.171 Base-Backbone interact. energy: -0.507 local terms energy: -133.228163 where: bonds (distance) C4'-P energy: -36.058 bonds (distance) P-C4' energy: -35.681 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -21.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -437.750226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.750226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.750226 (E_RNA) where: Base-Base interactions energy: -296.438 where: short stacking energy: -129.891 Base-Backbone interact. energy: -0.895 local terms energy: -140.417199 where: bonds (distance) C4'-P energy: -31.465 bonds (distance) P-C4' energy: -36.499 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -27.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -178.799288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.799288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.799288 (E_RNA) where: Base-Base interactions energy: -74.398 where: short stacking energy: -67.078 Base-Backbone interact. energy: -0.841 local terms energy: -103.559955 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -38.813 flat angles P-C4'-P energy: -10.349 tors. eta vs tors. theta energy: 1.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -680.117575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.117575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.117575 (E_RNA) where: Base-Base interactions energy: -474.964 where: short stacking energy: -207.773 Base-Backbone interact. energy: 0.568 local terms energy: -205.722199 where: bonds (distance) C4'-P energy: -37.123 bonds (distance) P-C4' energy: -35.952 flat angles C4'-P-C4' energy: -44.214 flat angles P-C4'-P energy: -32.146 tors. eta vs tors. theta energy: -56.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -692.352427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.352427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.352427 (E_RNA) where: Base-Base interactions energy: -483.424 where: short stacking energy: -194.706 Base-Backbone interact. energy: -0.543 local terms energy: -208.384525 where: bonds (distance) C4'-P energy: -34.775 bonds (distance) P-C4' energy: -41.903 flat angles C4'-P-C4' energy: -42.252 flat angles P-C4'-P energy: -32.771 tors. eta vs tors. theta energy: -56.683 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: 3, replica: 9 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -650.810519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.810519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.810519 (E_RNA) where: Base-Base interactions energy: -464.799 where: short stacking energy: -183.291 Base-Backbone interact. energy: -0.109 local terms energy: -185.902778 where: bonds (distance) C4'-P energy: -35.426 bonds (distance) P-C4' energy: -32.517 flat angles C4'-P-C4' energy: -39.642 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -56.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -650.091234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.091234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.091234 (E_RNA) where: Base-Base interactions energy: -456.104 where: short stacking energy: -194.795 Base-Backbone interact. energy: -1.785 local terms energy: -192.201760 where: bonds (distance) C4'-P energy: -36.647 bonds (distance) P-C4' energy: -34.447 flat angles C4'-P-C4' energy: -44.557 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -54.359 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: 7 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -623.463294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.463294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.463294 (E_RNA) where: Base-Base interactions energy: -431.686 where: short stacking energy: -175.448 Base-Backbone interact. energy: 0.350 local terms energy: -192.128115 where: bonds (distance) C4'-P energy: -38.963 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -41.278 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -55.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -601.851634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.851634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.851634 (E_RNA) where: Base-Base interactions energy: -415.518 where: short stacking energy: -177.794 Base-Backbone interact. energy: -0.196 local terms energy: -186.137612 where: bonds (distance) C4'-P energy: -37.862 bonds (distance) P-C4' energy: -39.423 flat angles C4'-P-C4' energy: -37.953 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -44.068 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: 7, replica: 5 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -525.769305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.769305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.769305 (E_RNA) where: Base-Base interactions energy: -364.677 where: short stacking energy: -167.754 Base-Backbone interact. energy: 1.204 local terms energy: -162.296327 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -31.874 flat angles C4'-P-C4' energy: -38.763 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -43.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -436.616637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.616637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.616637 (E_RNA) where: Base-Base interactions energy: -282.157 where: short stacking energy: -110.611 Base-Backbone interact. energy: -0.678 local terms energy: -153.781532 where: bonds (distance) C4'-P energy: -34.989 bonds (distance) P-C4' energy: -33.262 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -29.374 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: 9, replica: 4 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -408.181168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.181168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.181168 (E_RNA) where: Base-Base interactions energy: -256.798 where: short stacking energy: -117.380 Base-Backbone interact. energy: -0.553 local terms energy: -150.830413 where: bonds (distance) C4'-P energy: -34.509 bonds (distance) P-C4' energy: -35.448 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -25.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -178.153584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.153584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.153584 (E_RNA) where: Base-Base interactions energy: -64.000 where: short stacking energy: -63.205 Base-Backbone interact. energy: 0.057 local terms energy: -114.209803 where: bonds (distance) C4'-P energy: -33.350 bonds (distance) P-C4' energy: -39.836 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -18.120 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: 1, replica: 3 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -698.781522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.781522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.781522 (E_RNA) where: Base-Base interactions energy: -485.062 where: short stacking energy: -196.896 Base-Backbone interact. energy: 0.895 local terms energy: -214.614859 where: bonds (distance) C4'-P energy: -38.411 bonds (distance) P-C4' energy: -39.180 flat angles C4'-P-C4' energy: -44.858 flat angles P-C4'-P energy: -32.098 tors. eta vs tors. theta energy: -60.068 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: 10 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -670.852816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.852816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.852816 (E_RNA) where: Base-Base interactions energy: -471.557 where: short stacking energy: -185.347 Base-Backbone interact. energy: 1.058 local terms energy: -200.354084 where: bonds (distance) C4'-P energy: -38.594 bonds (distance) P-C4' energy: -37.512 flat angles C4'-P-C4' energy: -37.938 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -58.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -652.113018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.113018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.113018 (E_RNA) where: Base-Base interactions energy: -461.087 where: short stacking energy: -185.623 Base-Backbone interact. energy: -0.411 local terms energy: -190.614961 where: bonds (distance) C4'-P energy: -33.813 bonds (distance) P-C4' energy: -36.810 flat angles C4'-P-C4' energy: -41.024 flat angles P-C4'-P energy: -30.078 tors. eta vs tors. theta energy: -48.890 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: 9 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -641.696475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.696475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.696475 (E_RNA) where: Base-Base interactions energy: -445.434 where: short stacking energy: -182.592 Base-Backbone interact. energy: 0.399 local terms energy: -196.661393 where: bonds (distance) C4'-P energy: -31.178 bonds (distance) P-C4' energy: -40.520 flat angles C4'-P-C4' energy: -40.840 flat angles P-C4'-P energy: -29.654 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: 5, replica: 7 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -624.461024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.461024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.461024 (E_RNA) where: Base-Base interactions energy: -425.487 where: short stacking energy: -178.306 Base-Backbone interact. energy: 1.146 local terms energy: -200.120240 where: bonds (distance) C4'-P energy: -35.249 bonds (distance) P-C4' energy: -42.584 flat angles C4'-P-C4' energy: -42.213 flat angles P-C4'-P energy: -28.893 tors. eta vs tors. theta energy: -51.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -602.654520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.654520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.654520 (E_RNA) where: Base-Base interactions energy: -416.337 where: short stacking energy: -168.758 Base-Backbone interact. energy: -0.581 local terms energy: -185.736524 where: bonds (distance) C4'-P energy: -32.632 bonds (distance) P-C4' energy: -34.457 flat angles C4'-P-C4' energy: -37.304 flat angles P-C4'-P energy: -30.742 tors. eta vs tors. theta energy: -50.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -544.415770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.415770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.415770 (E_RNA) where: Base-Base interactions energy: -379.088 where: short stacking energy: -169.281 Base-Backbone interact. energy: 0.550 local terms energy: -165.877984 where: bonds (distance) C4'-P energy: -28.348 bonds (distance) P-C4' energy: -36.784 flat angles C4'-P-C4' energy: -37.725 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -41.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -431.481196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.481196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.481196 (E_RNA) where: Base-Base interactions energy: -295.536 where: short stacking energy: -121.512 Base-Backbone interact. energy: -0.423 local terms energy: -135.522240 where: bonds (distance) C4'-P energy: -34.593 bonds (distance) P-C4' energy: -33.181 flat angles C4'-P-C4' energy: -20.214 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -30.082 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: 4 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -409.292050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.292050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.292050 (E_RNA) where: Base-Base interactions energy: -258.084 where: short stacking energy: -120.419 Base-Backbone interact. energy: -0.314 local terms energy: -150.894130 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -31.427 flat angles C4'-P-C4' energy: -39.872 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -25.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -234.715247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.715247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.715247 (E_RNA) where: Base-Base interactions energy: -109.725 where: short stacking energy: -69.610 Base-Backbone interact. energy: -1.733 local terms energy: -123.257957 where: bonds (distance) C4'-P energy: -37.255 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -1.509 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: 1, replica: 3 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -690.568717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.568717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.568717 (E_RNA) where: Base-Base interactions energy: -480.429 where: short stacking energy: -194.096 Base-Backbone interact. energy: -0.857 local terms energy: -209.283076 where: bonds (distance) C4'-P energy: -37.022 bonds (distance) P-C4' energy: -36.721 flat angles C4'-P-C4' energy: -45.812 flat angles P-C4'-P energy: -31.870 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: 2, replica: 10 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -668.845283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.845283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.845283 (E_RNA) where: Base-Base interactions energy: -479.287 where: short stacking energy: -189.240 Base-Backbone interact. energy: 0.697 local terms energy: -190.254544 where: bonds (distance) C4'-P energy: -30.706 bonds (distance) P-C4' energy: -38.784 flat angles C4'-P-C4' energy: -43.057 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -53.851 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: 3, replica: 6 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -662.885666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.885666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.885666 (E_RNA) where: Base-Base interactions energy: -464.135 where: short stacking energy: -188.585 Base-Backbone interact. energy: 0.862 local terms energy: -199.612954 where: bonds (distance) C4'-P energy: -33.515 bonds (distance) P-C4' energy: -41.329 flat angles C4'-P-C4' energy: -42.397 flat angles P-C4'-P energy: -29.829 tors. eta vs tors. theta energy: -52.544 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: 4, replica: 7 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -641.782227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.782227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.782227 (E_RNA) where: Base-Base interactions energy: -436.239 where: short stacking energy: -168.407 Base-Backbone interact. energy: -0.319 local terms energy: -205.224949 where: bonds (distance) C4'-P energy: -43.078 bonds (distance) P-C4' energy: -45.135 flat angles C4'-P-C4' energy: -40.983 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -49.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -644.174727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.174727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.174727 (E_RNA) where: Base-Base interactions energy: -433.146 where: short stacking energy: -175.270 Base-Backbone interact. energy: -0.914 local terms energy: -210.114966 where: bonds (distance) C4'-P energy: -35.490 bonds (distance) P-C4' energy: -40.669 flat angles C4'-P-C4' energy: -43.794 flat angles P-C4'-P energy: -36.018 tors. eta vs tors. theta energy: -54.145 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: 6, replica: 8 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -620.327988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.327988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.327988 (E_RNA) where: Base-Base interactions energy: -433.720 where: short stacking energy: -170.369 Base-Backbone interact. energy: -0.908 local terms energy: -185.699224 where: bonds (distance) C4'-P energy: -32.176 bonds (distance) P-C4' energy: -40.572 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -31.978 tors. eta vs tors. theta energy: -48.749 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: 7, replica: 5 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -539.717401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.717401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.717401 (E_RNA) where: Base-Base interactions energy: -370.626 where: short stacking energy: -160.536 Base-Backbone interact. energy: -0.504 local terms energy: -168.586638 where: bonds (distance) C4'-P energy: -34.456 bonds (distance) P-C4' energy: -36.064 flat angles C4'-P-C4' energy: -35.989 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -42.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -363.288224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.288224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.288224 (E_RNA) where: Base-Base interactions energy: -236.038 where: short stacking energy: -108.578 Base-Backbone interact. energy: -0.608 local terms energy: -126.642327 where: bonds (distance) C4'-P energy: -30.021 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -20.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -422.495757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.495757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.495757 (E_RNA) where: Base-Base interactions energy: -277.703 where: short stacking energy: -128.481 Base-Backbone interact. energy: 0.996 local terms energy: -145.788807 where: bonds (distance) C4'-P energy: -34.109 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -28.843 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: 1 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -203.520728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.520728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.520728 (E_RNA) where: Base-Base interactions energy: -95.385 where: short stacking energy: -61.931 Base-Backbone interact. energy: 1.396 local terms energy: -109.531146 where: bonds (distance) C4'-P energy: -34.214 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -21.470 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -8.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -691.567612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.567612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.567612 (E_RNA) where: Base-Base interactions energy: -484.275 where: short stacking energy: -199.455 Base-Backbone interact. energy: -0.505 local terms energy: -206.787840 where: bonds (distance) C4'-P energy: -39.172 bonds (distance) P-C4' energy: -36.229 flat angles C4'-P-C4' energy: -42.206 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -62.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -683.931314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.931314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.931314 (E_RNA) where: Base-Base interactions energy: -486.350 where: short stacking energy: -199.175 Base-Backbone interact. energy: -0.348 local terms energy: -197.233502 where: bonds (distance) C4'-P energy: -39.447 bonds (distance) P-C4' energy: -31.667 flat angles C4'-P-C4' energy: -42.928 flat angles P-C4'-P energy: -27.103 tors. eta vs tors. theta energy: -56.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -664.703769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.703769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.703769 (E_RNA) where: Base-Base interactions energy: -474.700 where: short stacking energy: -181.416 Base-Backbone interact. energy: -0.217 local terms energy: -189.786815 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -42.507 flat angles C4'-P-C4' energy: -40.443 flat angles P-C4'-P energy: -30.688 tors. eta vs tors. theta energy: -48.402 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: 6 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -652.985350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.985350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.985350 (E_RNA) where: Base-Base interactions energy: -455.092 where: short stacking energy: -194.549 Base-Backbone interact. energy: 0.603 local terms energy: -198.496776 where: bonds (distance) C4'-P energy: -40.828 bonds (distance) P-C4' energy: -38.171 flat angles C4'-P-C4' energy: -37.758 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -55.224 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: 5, replica: 9 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -644.464741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.464741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.464741 (E_RNA) where: Base-Base interactions energy: -448.772 where: short stacking energy: -178.779 Base-Backbone interact. energy: -0.877 local terms energy: -194.816290 where: bonds (distance) C4'-P energy: -40.347 bonds (distance) P-C4' energy: -31.859 flat angles C4'-P-C4' energy: -38.478 flat angles P-C4'-P energy: -31.258 tors. eta vs tors. theta energy: -52.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -610.176354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.176354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.176354 (E_RNA) where: Base-Base interactions energy: -407.969 where: short stacking energy: -168.335 Base-Backbone interact. energy: -0.463 local terms energy: -201.744857 where: bonds (distance) C4'-P energy: -38.382 bonds (distance) P-C4' energy: -39.850 flat angles C4'-P-C4' energy: -37.998 flat angles P-C4'-P energy: -29.419 tors. eta vs tors. theta energy: -56.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -533.468585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.468585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.468585 (E_RNA) where: Base-Base interactions energy: -364.476 where: short stacking energy: -151.855 Base-Backbone interact. energy: -0.029 local terms energy: -168.963381 where: bonds (distance) C4'-P energy: -35.645 bonds (distance) P-C4' energy: -38.372 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -43.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -388.985792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.985792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.985792 (E_RNA) where: Base-Base interactions energy: -245.028 where: short stacking energy: -105.895 Base-Backbone interact. energy: -0.511 local terms energy: -143.446811 where: bonds (distance) C4'-P energy: -35.039 bonds (distance) P-C4' energy: -38.187 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -18.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -413.348487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.348487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.348487 (E_RNA) where: Base-Base interactions energy: -264.073 where: short stacking energy: -110.843 Base-Backbone interact. energy: -0.801 local terms energy: -148.474839 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -42.155 flat angles P-C4'-P energy: -27.243 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: 10, replica: 1 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -243.360872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.360872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.360872 (E_RNA) where: Base-Base interactions energy: -119.222 where: short stacking energy: -78.620 Base-Backbone interact. energy: -0.273 local terms energy: -123.866690 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -38.950 flat angles C4'-P-C4' energy: -37.498 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -4.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -701.705130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.705130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.705130 (E_RNA) where: Base-Base interactions energy: -500.110 where: short stacking energy: -205.633 Base-Backbone interact. energy: -0.956 local terms energy: -200.639007 where: bonds (distance) C4'-P energy: -35.309 bonds (distance) P-C4' energy: -39.456 flat angles C4'-P-C4' energy: -44.802 flat angles P-C4'-P energy: -27.341 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: 2, replica: 10 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -678.298254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.298254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.298254 (E_RNA) where: Base-Base interactions energy: -474.827 where: short stacking energy: -195.301 Base-Backbone interact. energy: -1.674 local terms energy: -201.796849 where: bonds (distance) C4'-P energy: -41.323 bonds (distance) P-C4' energy: -35.256 flat angles C4'-P-C4' energy: -39.826 flat angles P-C4'-P energy: -34.408 tors. eta vs tors. theta energy: -50.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -645.913837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.913837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.913837 (E_RNA) where: Base-Base interactions energy: -440.667 where: short stacking energy: -178.494 Base-Backbone interact. energy: -0.665 local terms energy: -204.582108 where: bonds (distance) C4'-P energy: -41.149 bonds (distance) P-C4' energy: -42.040 flat angles C4'-P-C4' energy: -41.981 flat angles P-C4'-P energy: -36.069 tors. eta vs tors. theta energy: -43.343 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: 9 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -636.561014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.561014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.561014 (E_RNA) where: Base-Base interactions energy: -445.733 where: short stacking energy: -189.099 Base-Backbone interact. energy: -0.247 local terms energy: -190.580712 where: bonds (distance) C4'-P energy: -32.321 bonds (distance) P-C4' energy: -40.097 flat angles C4'-P-C4' energy: -37.724 flat angles P-C4'-P energy: -29.108 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: 5, replica: 6 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -636.469282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.469282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.469282 (E_RNA) where: Base-Base interactions energy: -442.687 where: short stacking energy: -188.669 Base-Backbone interact. energy: -0.704 local terms energy: -193.077734 where: bonds (distance) C4'-P energy: -37.932 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -41.348 flat angles P-C4'-P energy: -28.757 tors. eta vs tors. theta energy: -54.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -564.345092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.345092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.345092 (E_RNA) where: Base-Base interactions energy: -382.834 where: short stacking energy: -167.796 Base-Backbone interact. energy: -0.655 local terms energy: -180.856068 where: bonds (distance) C4'-P energy: -34.872 bonds (distance) P-C4' energy: -35.237 flat angles C4'-P-C4' energy: -39.759 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -48.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -587.219788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.219788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.219788 (E_RNA) where: Base-Base interactions energy: -415.012 where: short stacking energy: -157.355 Base-Backbone interact. energy: -0.643 local terms energy: -171.564876 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -35.981 flat angles C4'-P-C4' energy: -39.768 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -42.727 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: 2 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -449.275874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.275874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.275874 (E_RNA) where: Base-Base interactions energy: -282.949 where: short stacking energy: -126.212 Base-Backbone interact. energy: -0.552 local terms energy: -165.774960 where: bonds (distance) C4'-P energy: -29.445 bonds (distance) P-C4' energy: -37.204 flat angles C4'-P-C4' energy: -39.141 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -33.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -449.906686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.906686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.906686 (E_RNA) where: Base-Base interactions energy: -301.157 where: short stacking energy: -129.939 Base-Backbone interact. energy: -2.154 local terms energy: -146.595901 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -32.049 flat angles C4'-P-C4' energy: -36.810 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -28.729 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: 1 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -228.975267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.975267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.975267 (E_RNA) where: Base-Base interactions energy: -110.256 where: short stacking energy: -69.450 Base-Backbone interact. energy: 0.785 local terms energy: -119.503831 where: bonds (distance) C4'-P energy: -37.224 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -5.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -695.592643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.592643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.592643 (E_RNA) where: Base-Base interactions energy: -482.935 where: short stacking energy: -192.309 Base-Backbone interact. energy: -2.233 local terms energy: -210.424751 where: bonds (distance) C4'-P energy: -35.871 bonds (distance) P-C4' energy: -40.567 flat angles C4'-P-C4' energy: -45.814 flat angles P-C4'-P energy: -32.032 tors. eta vs tors. theta energy: -56.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -675.961672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.961672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.961672 (E_RNA) where: Base-Base interactions energy: -473.766 where: short stacking energy: -187.473 Base-Backbone interact. energy: -0.120 local terms energy: -202.075126 where: bonds (distance) C4'-P energy: -42.553 bonds (distance) P-C4' energy: -33.736 flat angles C4'-P-C4' energy: -38.637 flat angles P-C4'-P energy: -35.626 tors. eta vs tors. theta energy: -51.523 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: 9 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -648.066219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.066219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.066219 (E_RNA) where: Base-Base interactions energy: -449.765 where: short stacking energy: -178.708 Base-Backbone interact. energy: -1.154 local terms energy: -197.147612 where: bonds (distance) C4'-P energy: -33.757 bonds (distance) P-C4' energy: -45.328 flat angles C4'-P-C4' energy: -41.836 flat angles P-C4'-P energy: -29.532 tors. eta vs tors. theta energy: -46.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -643.125995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.125995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.125995 (E_RNA) where: Base-Base interactions energy: -451.444 where: short stacking energy: -183.847 Base-Backbone interact. energy: -0.258 local terms energy: -191.423157 where: bonds (distance) C4'-P energy: -30.514 bonds (distance) P-C4' energy: -37.504 flat angles C4'-P-C4' energy: -39.223 flat angles P-C4'-P energy: -33.207 tors. eta vs tors. theta energy: -50.976 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: 6 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -614.530471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.530471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.530471 (E_RNA) where: Base-Base interactions energy: -440.886 where: short stacking energy: -169.041 Base-Backbone interact. energy: -1.920 local terms energy: -171.724217 where: bonds (distance) C4'-P energy: -30.153 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -37.831 flat angles P-C4'-P energy: -28.518 tors. eta vs tors. theta energy: -47.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -548.745499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.745499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.745499 (E_RNA) where: Base-Base interactions energy: -368.668 where: short stacking energy: -152.408 Base-Backbone interact. energy: -0.480 local terms energy: -179.597661 where: bonds (distance) C4'-P energy: -36.920 bonds (distance) P-C4' energy: -37.659 flat angles C4'-P-C4' energy: -39.448 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -38.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -568.023802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.023802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.023802 (E_RNA) where: Base-Base interactions energy: -402.970 where: short stacking energy: -155.082 Base-Backbone interact. energy: -0.713 local terms energy: -164.340766 where: bonds (distance) C4'-P energy: -29.705 bonds (distance) P-C4' energy: -37.887 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -42.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -503.733583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.733583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.733583 (E_RNA) where: Base-Base interactions energy: -315.169 where: short stacking energy: -144.272 Base-Backbone interact. energy: -0.392 local terms energy: -188.172572 where: bonds (distance) C4'-P energy: -32.082 bonds (distance) P-C4' energy: -37.872 flat angles C4'-P-C4' energy: -44.677 flat angles P-C4'-P energy: -28.924 tors. eta vs tors. theta energy: -44.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -445.834022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.834022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.834022 (E_RNA) where: Base-Base interactions energy: -296.052 where: short stacking energy: -122.053 Base-Backbone interact. energy: -1.251 local terms energy: -148.531148 where: bonds (distance) C4'-P energy: -33.018 bonds (distance) P-C4' energy: -34.124 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -27.487 tors. eta vs tors. theta energy: -22.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -187.590316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.590316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.590316 (E_RNA) where: Base-Base interactions energy: -58.885 where: short stacking energy: -54.957 Base-Backbone interact. energy: 0.320 local terms energy: -129.025527 where: bonds (distance) C4'-P energy: -38.614 bonds (distance) P-C4' energy: -32.853 flat angles C4'-P-C4' energy: -39.487 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -4.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -693.383578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.383578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.383578 (E_RNA) where: Base-Base interactions energy: -482.941 where: short stacking energy: -191.817 Base-Backbone interact. energy: -0.135 local terms energy: -210.308194 where: bonds (distance) C4'-P energy: -37.982 bonds (distance) P-C4' energy: -36.518 flat angles C4'-P-C4' energy: -45.270 flat angles P-C4'-P energy: -31.401 tors. eta vs tors. theta energy: -59.138 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: 9 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -652.142984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.142984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.142984 (E_RNA) where: Base-Base interactions energy: -448.492 where: short stacking energy: -175.066 Base-Backbone interact. energy: -0.802 local terms energy: -202.848741 where: bonds (distance) C4'-P energy: -42.879 bonds (distance) P-C4' energy: -35.855 flat angles C4'-P-C4' energy: -42.652 flat angles P-C4'-P energy: -34.387 tors. eta vs tors. theta energy: -47.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -663.825163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.825163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.825163 (E_RNA) where: Base-Base interactions energy: -464.591 where: short stacking energy: -204.165 Base-Backbone interact. energy: 0.419 local terms energy: -199.653233 where: bonds (distance) C4'-P energy: -38.393 bonds (distance) P-C4' energy: -33.343 flat angles C4'-P-C4' energy: -40.746 flat angles P-C4'-P energy: -29.572 tors. eta vs tors. theta energy: -57.598 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: 7 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -653.218345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.218345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.218345 (E_RNA) where: Base-Base interactions energy: -459.393 where: short stacking energy: -194.150 Base-Backbone interact. energy: -0.647 local terms energy: -193.178256 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -37.112 flat angles C4'-P-C4' energy: -42.210 flat angles P-C4'-P energy: -34.578 tors. eta vs tors. theta energy: -52.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -635.772214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.772214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.772214 (E_RNA) where: Base-Base interactions energy: -457.464 where: short stacking energy: -193.251 Base-Backbone interact. energy: -1.336 local terms energy: -176.972151 where: bonds (distance) C4'-P energy: -32.794 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -42.604 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -49.923 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: 443 Temperature: 1.150000 Total energy: -601.371493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.371493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.371493 (E_RNA) where: Base-Base interactions energy: -429.231 where: short stacking energy: -165.606 Base-Backbone interact. energy: -1.995 local terms energy: -170.145737 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -38.759 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -47.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -542.235151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.235151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.235151 (E_RNA) where: Base-Base interactions energy: -383.588 where: short stacking energy: -161.304 Base-Backbone interact. energy: -0.692 local terms energy: -157.955559 where: bonds (distance) C4'-P energy: -31.680 bonds (distance) P-C4' energy: -31.825 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -40.835 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: 2 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -512.191718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.191718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.191718 (E_RNA) where: Base-Base interactions energy: -338.385 where: short stacking energy: -141.039 Base-Backbone interact. energy: -0.896 local terms energy: -172.911433 where: bonds (distance) C4'-P energy: -36.562 bonds (distance) P-C4' energy: -33.488 flat angles C4'-P-C4' energy: -40.029 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -42.128 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: 4 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -468.702333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.702333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.702333 (E_RNA) where: Base-Base interactions energy: -313.117 where: short stacking energy: -132.568 Base-Backbone interact. energy: 1.404 local terms energy: -156.989345 where: bonds (distance) C4'-P energy: -37.812 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -38.798 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -31.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -196.920491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.920491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.920491 (E_RNA) where: Base-Base interactions energy: -86.263 where: short stacking energy: -67.390 Base-Backbone interact. energy: 3.176 local terms energy: -113.833833 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -32.057 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -2.801 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) out arg RESULTS//1/R1205-ce5851d2_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 3 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -678.789223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.789223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.789223 (E_RNA) where: Base-Base interactions energy: -465.126 where: short stacking energy: -190.553 Base-Backbone interact. energy: -1.396 local terms energy: -212.267438 where: bonds (distance) C4'-P energy: -40.851 bonds (distance) P-C4' energy: -43.731 flat angles C4'-P-C4' energy: -44.244 flat angles P-C4'-P energy: -27.950 tors. eta vs tors. theta energy: -55.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -660.291272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.291272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.291272 (E_RNA) where: Base-Base interactions energy: -450.313 where: short stacking energy: -188.044 Base-Backbone interact. energy: -1.704 local terms energy: -208.274675 where: bonds (distance) C4'-P energy: -44.839 bonds (distance) P-C4' energy: -42.409 flat angles C4'-P-C4' energy: -41.156 flat angles P-C4'-P energy: -28.224 tors. eta vs tors. theta energy: -51.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -673.922310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.922310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.922310 (E_RNA) where: Base-Base interactions energy: -473.348 where: short stacking energy: -189.443 Base-Backbone interact. energy: -0.408 local terms energy: -200.165943 where: bonds (distance) C4'-P energy: -32.531 bonds (distance) P-C4' energy: -35.824 flat angles C4'-P-C4' energy: -42.374 flat angles P-C4'-P energy: -32.875 tors. eta vs tors. theta energy: -56.562 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: 7 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -624.379994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.379994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.379994 (E_RNA) where: Base-Base interactions energy: -439.868 where: short stacking energy: -183.218 Base-Backbone interact. energy: -0.556 local terms energy: -183.956382 where: bonds (distance) C4'-P energy: -35.352 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -40.707 flat angles P-C4'-P energy: -31.829 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -615.780873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.780873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.780873 (E_RNA) where: Base-Base interactions energy: -431.041 where: short stacking energy: -176.259 Base-Backbone interact. energy: -0.816 local terms energy: -183.923924 where: bonds (distance) C4'-P energy: -33.414 bonds (distance) P-C4' energy: -42.937 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -46.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -607.024707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.024707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.024707 (E_RNA) where: Base-Base interactions energy: -431.054 where: short stacking energy: -171.768 Base-Backbone interact. energy: -1.614 local terms energy: -174.357216 where: bonds (distance) C4'-P energy: -34.517 bonds (distance) P-C4' energy: -34.667 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -49.250 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: 7, replica: 5 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -529.921728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.921728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.921728 (E_RNA) where: Base-Base interactions energy: -360.396 where: short stacking energy: -151.131 Base-Backbone interact. energy: -0.506 local terms energy: -169.020210 where: bonds (distance) C4'-P energy: -37.315 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -40.288 flat angles P-C4'-P energy: -28.182 tors. eta vs tors. theta energy: -34.869 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: 2 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -501.975183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.975183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.975183 (E_RNA) where: Base-Base interactions energy: -340.296 where: short stacking energy: -147.270 Base-Backbone interact. energy: 0.351 local terms energy: -162.030833 where: bonds (distance) C4'-P energy: -33.346 bonds (distance) P-C4' energy: -35.482 flat angles C4'-P-C4' energy: -36.658 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -37.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -450.034426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.034426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.034426 (E_RNA) where: Base-Base interactions energy: -295.200 where: short stacking energy: -111.898 Base-Backbone interact. energy: 0.890 local terms energy: -155.723862 where: bonds (distance) C4'-P energy: -36.010 bonds (distance) P-C4' energy: -36.627 flat angles C4'-P-C4' energy: -35.907 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -28.898 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: 1 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -208.793017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.793017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.793017 (E_RNA) where: Base-Base interactions energy: -85.165 where: short stacking energy: -63.020 Base-Backbone interact. energy: -0.256 local terms energy: -123.372565 where: bonds (distance) C4'-P energy: -31.266 bonds (distance) P-C4' energy: -36.735 flat angles C4'-P-C4' energy: -35.592 flat angles P-C4'-P energy: -11.728 tors. eta vs tors. theta energy: -8.051 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)